admin/PlantAI-dev
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases 1 Wiki Activity
Files
wip/qa7920-rag-stream
PlantAI-dev/tools/pymol-open-source/testing/data/vasp.OUTCAR
T
potaser f745ee9d7e Initial commit: PlantAI-dev
2026-08-03 18:42:47 +08:00

6928 lines
272 KiB
Plaintext
Raw Permalink Blame History

vasp.5.3.5 31Mar14 (build Sep 19 2014 09:35:15) complex
executed on LinuxIFC date 2015.04.24 21:57:37
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: C O
positions in cartesian coordinates
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.500 0.500 0.412- 2 1.36
2 0.500 0.500 0.588- 1 1.36
LATTYP: Found a simple tetragonal cell.
ALAT = 6.5000000000
C/A-ratio = 1.1846153846
Lattice vectors:
A1 = ( 6.5000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 6.5000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 7.7000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_4v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_4v.
KPOINTS: KPOINTS created by Atomic Simulation Env
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
3 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
4 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
5 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
6 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
7 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 12
number of dos NEDOS = 301 number of ions NIONS = 2
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 88200
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3716
dimension x,y,z NGX = 42 NGY = 42 NGZ = 50
dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 100
support grid NGXF= 84 NGYF= 84 NGZF= 100
ions per type = 1 1
NGX,Y,Z is equivalent to a cutoff of 10.74, 10.74, 10.80 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.48, 21.48, 21.59 a.u.
I would recommend the setting:
dimension x,y,z NGX = 42 NGY = 42 NGZ = 50
SYSTEM = unknown system
POSCAR = C O
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 10.60 10.60 12.56*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW = 20 number of steps for IOM
NBLOCK = 1; KBLOCK = 20 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.966E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 16.00
Ionic Valenz
ZVAL = 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 10.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.21E-05 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 162.66 1097.70
Fermi-wavevector in a.u.,A,eV,Ry = 0.512825 0.969098 3.578186 0.262989
Thomas-Fermi vector in A = 1.526998
Write flags
LWAVE = T write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = 0.100 relaxation time in fs
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 7
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.50000000 0.50000000 0.41163636
0.50000000 0.50000000 0.58836364
position of ions in cartesian coordinates (Angst):
3.25000000 3.25000000 3.16960000
3.25000000 3.25000000 4.53040000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5957
maximum and minimum number of plane-waves per node : 5957 5957
maximum number of plane-waves: 5957
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 12
IXMIN= -10 IYMIN= -10 IZMIN= -12
NGX is ok and might be reduce to 42
NGY is ok and might be reduce to 42
NGZ is ok and might be reduce to 50
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP on root node 51227. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 953. kBytes
fftplans : 6407. kBytes
grid : 13575. kBytes
one-center: 6. kBytes
wavefun : 286. kBytes
INWAV: cpu time 0.00: real time 0.00
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 25
(NGX = 84 NGY = 84 NGZ =100)
gives a total of 11025 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 10.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 854 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.258
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.29: real time 0.29
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.8597799E+02 (-0.2404154E+03)
number of electron 10.0000000 magnetization
augmentation part 10.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -445.23952539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.34947979
PAW double counting = 455.07152327 -457.43959975
entropy T*S EENTRO = 0.01830378
eigenvalues EBANDS = -47.69445420
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 85.97799322 eV
energy without entropy = 85.95968945 energy(sigma->0) = 85.97189196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 0.11: real time 0.11
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.11: real time 0.11
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.8422290E+02 (-0.8302825E+02)
number of electron 10.0000000 magnetization
augmentation part 10.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -445.23952539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.34947979
PAW double counting = 455.07152327 -457.43959975
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -131.91065102
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 1.75508844 eV
energy without entropy = 1.74349263 energy(sigma->0) = 1.75122317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.09: real time 0.09
eigenvalue-minimisations : 32
total energy-change (2. order) :-0.1538017E+02 (-0.1536003E+02)
number of electron 10.0000000 magnetization
augmentation part 10.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -445.23952539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.34947979
PAW double counting = 455.07152327 -457.43959975
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -147.29082331
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.62508386 eV
energy without entropy = -13.63667967 energy(sigma->0) = -13.62894913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.09: real time 0.09
eigenvalue-minimisations : 32
total energy-change (2. order) :-0.1547804E+00 (-0.1547404E+00)
number of electron 10.0000000 magnetization
augmentation part 10.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -445.23952539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.34947979
PAW double counting = 455.07152327 -457.43959975
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -147.44560373
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.77986428 eV
energy without entropy = -13.79146009 energy(sigma->0) = -13.78372955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.11: real time 0.11
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1686231E-02 (-0.1686229E-02)
number of electron 10.0000023 magnetization
augmentation part 0.6545793 magnetization
Broyden mixing:
rms(total) = 0.60460E+00 rms(broyden)= 0.60303E+00
rms(prec ) = 0.90478E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -445.23952539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.34947979
PAW double counting = 455.07152327 -457.43959975
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -147.44728996
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.78155051 eV
energy without entropy = -13.79314632 energy(sigma->0) = -13.78541578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.3320499E+00 (-0.1110419E+01)
number of electron 10.0000016 magnetization
augmentation part 0.4984261 magnetization
Broyden mixing:
rms(total) = 0.46643E+00 rms(broyden)= 0.46575E+00
rms(prec ) = 0.68306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5932
0.5932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -457.03076024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.02398591
PAW double counting = 531.36985596 -533.83491922
entropy T*S EENTRO = 0.04141543
eigenvalues EBANDS = -135.93134413
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.44950057 eV
energy without entropy = -13.49091601 energy(sigma->0) = -13.46330572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.31: real time 0.31
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.2805287E+00 (-0.3168564E+00)
number of electron 10.0000019 magnetization
augmentation part 0.5668055 magnetization
Broyden mixing:
rms(total) = 0.18920E+00 rms(broyden)= 0.18907E+00
rms(prec ) = 0.23791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
2.4149 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -453.47941057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.83295265
PAW double counting = 547.20068511 -549.55766500
entropy T*S EENTRO = 0.01159613
eigenvalues EBANDS = -139.08939596
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.16897192 eV
energy without entropy = -13.18056805 energy(sigma->0) = -13.17283730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.3295865E-01 (-0.1828739E-01)
number of electron 10.0000019 magnetization
augmentation part 0.5669586 magnetization
Broyden mixing:
rms(total) = 0.38865E-01 rms(broyden)= 0.38792E-01
rms(prec ) = 0.59690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
0.5720 0.8220 2.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -456.07916232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.00761130
PAW double counting = 619.28647934 -621.55312898
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.72167414
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13601327 eV
energy without entropy = -13.14760908 energy(sigma->0) = -13.13987854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 28
total energy-change (2. order) : 0.1033258E-02 (-0.1447805E-02)
number of electron 10.0000018 magnetization
augmentation part 0.5620493 magnetization
Broyden mixing:
rms(total) = 0.12857E-01 rms(broyden)= 0.12827E-01
rms(prec ) = 0.20413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
0.5713 0.9300 2.1876 2.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -456.45370854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.02200526
PAW double counting = 619.41445177 -621.68022989
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.36136014
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13498001 eV
energy without entropy = -13.14657582 energy(sigma->0) = -13.13884528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2002191E-02 (-0.1709769E-03)
number of electron 10.0000018 magnetization
augmentation part 0.5615178 magnetization
Broyden mixing:
rms(total) = 0.33629E-02 rms(broyden)= 0.33536E-02
rms(prec ) = 0.84045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.4417 2.0813 0.5710 0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -456.66575562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.02618697
PAW double counting = 618.65525290 -620.91466576
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.16186221
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13698220 eV
energy without entropy = -13.14857801 energy(sigma->0) = -13.14084747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.8105178E-03 (-0.1310874E-04)
number of electron 10.0000018 magnetization
augmentation part 0.5615456 magnetization
Broyden mixing:
rms(total) = 0.23840E-02 rms(broyden)= 0.23835E-02
rms(prec ) = 0.59437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
2.4877 2.4877 0.5712 0.9391 1.2718 1.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -456.72343054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.02824545
PAW double counting = 618.57896324 -620.83702576
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.10840664
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13779272 eV
energy without entropy = -13.14938853 energy(sigma->0) = -13.14165799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1409627E-02 (-0.2398420E-04)
number of electron 10.0000018 magnetization
augmentation part 0.5614641 magnetization
Broyden mixing:
rms(total) = 0.10764E-02 rms(broyden)= 0.10762E-02
rms(prec ) = 0.21601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
3.5893 2.4385 1.9407 0.5711 0.9537 1.0041 1.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -456.78604135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.03022367
PAW double counting = 617.74350033 -620.00115143
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.04959510
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13920234 eV
energy without entropy = -13.15079816 energy(sigma->0) = -13.14306761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.3444684E-03 (-0.3824408E-05)
number of electron 10.0000018 magnetization
augmentation part 0.5614562 magnetization
Broyden mixing:
rms(total) = 0.66829E-03 rms(broyden)= 0.66810E-03
rms(prec ) = 0.11767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
5.1311 2.9948 2.3112 1.9591 0.5711 0.9402 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -456.79342171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.03042274
PAW double counting = 617.72626473 -619.98404441
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.04262969
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13954681 eV
energy without entropy = -13.15114262 energy(sigma->0) = -13.14341208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1970410E-03 (-0.3049639E-05)
number of electron 10.0000018 magnetization
augmentation part 0.5614819 magnetization
Broyden mixing:
rms(total) = 0.28802E-03 rms(broyden)= 0.28791E-03
rms(prec ) = 0.44838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8413
5.1777 2.9017 2.3665 1.9278 0.5711 1.0076 1.0076 0.9439 0.6678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -456.77730390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.02929388
PAW double counting = 617.90120853 -620.15922034
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.05758356
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13974385 eV
energy without entropy = -13.15133967 energy(sigma->0) = -13.14360912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.28: real time 0.28
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.4096035E-05 (-0.5935249E-07)
number of electron 10.0000018 magnetization
augmentation part 0.5614819 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.82129582
-Hartree energ DENC = -456.77620948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.02930534
PAW double counting = 617.93000275 -620.18797194
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.05873614
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13974795 eV
energy without entropy = -13.15134376 energy(sigma->0) = -13.14361322
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -62.2261 2 -82.3682
E-fermi : -8.7519 XC(G=0): -1.7897 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9351 2.00000
2 -13.8071 2.00000
3 -9.6835 2.00000
4 -9.6835 2.00000
5 -8.9202 2.00000
6 -3.3910 -0.00000
7 -3.3910 -0.00000
8 -0.2866 0.00000
9 1.6255 0.00000
10 2.0924 0.00000
11 2.6375 0.00000
12 3.0550 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.421 13.864 0.000 0.014 0.000 -0.000 -0.044 -0.000
13.864 18.444 0.000 0.019 0.000 -0.000 -0.058 -0.000
0.000 0.000 -4.596 -0.000 -0.000 9.016 0.000 0.000
0.014 0.019 -0.000 -4.578 0.000 0.000 8.977 -0.000
0.000 0.000 -0.000 0.000 -4.596 0.000 -0.000 9.016
-0.000 -0.000 9.016 0.000 0.000 -19.837 -0.000 -0.000
-0.044 -0.058 0.000 8.977 -0.000 -0.000 -19.748 0.000
-0.000 -0.000 0.000 -0.000 9.016 -0.000 0.000 -19.837
total augmentation occupancy for first ion, spin component: 1
3.792 -1.251 0.000 0.951 0.000 0.000 0.160 0.000
-1.251 0.817 0.000 -0.904 0.000 0.000 -0.103 0.000
0.000 0.000 0.627 0.000 0.000 0.034 0.000 0.000
0.951 -0.904 0.000 1.564 -0.000 -0.000 0.120 0.000
0.000 0.000 0.000 -0.000 0.627 0.000 0.000 0.034
0.000 0.000 0.034 -0.000 0.000 0.002 0.000 0.000
0.160 -0.103 -0.000 0.120 0.000 0.000 0.013 0.000
-0.000 0.000 0.000 0.000 0.034 0.000 0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.20: real time 0.20
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -83.90377 -83.90377 129.98626 0.00000 -0.00000 0.00000
Hartree 127.94097 127.94097 200.87752 -0.00000 -0.00000 -0.00000
E(xc) -42.54967 -42.54967 -41.52206 -0.00000 -0.00000 -0.00000
Local -177.03879 -177.03879 -456.04462 0.00000 -0.00000 0.00000
n-local -16.02897 -16.02897 -23.70827 0.00000 -0.00000 0.00000
augment 6.01298 6.01298 5.90225 -0.00000 0.00000 0.00000
Kinetic 183.44546 183.44548 166.52025 -0.00000 -0.00000 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.77863 -0.77863 -16.64553 0.00000 0.00000 -0.00000
in kB -3.83466 -3.83466 -81.97675 0.00000 0.00000 -0.00000
external pressure = -29.88 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.540E-13 0.617E-13 0.169E+03 -.134E-16 -.480E-16 -.183E+03 0.000E+00 0.000E+00 0.261E+02 -.964E-14 -.131E-13 0.220E-02
0.294E-12 -.103E-11 -.149E+03 0.536E-16 0.174E-15 0.183E+03 0.000E+00 0.000E+00 -.453E+02 -.405E-13 -.651E-13 -.110E-01
-----------------------------------------------------------------------------------------------
0.348E-12 -.970E-12 0.192E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.000E+00 -.192E+02 -.501E-13 -.781E-13 -.885E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.16960 0.000000 0.000000 11.776562
3.25000 3.25000 4.53040 0.000000 0.000000 -11.776562
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.001747
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -13.13974795 eV
energy without entropy= -13.15134376 energy(sigma->0) = -13.14361322
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.20: real time 0.20
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.04: real time 0.04
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 5.05: real time 5.05
----------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.24: real time 0.24
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.9067983E+03 (-0.2871832E+03)
number of electron 10.0000012 magnetization
augmentation part 1.6018092 magnetization
Broyden mixing:
rms(total) = 0.27014E+02 rms(broyden)= 0.27013E+02
rms(prec ) = 0.27050E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -616.60305627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.43333571
PAW double counting = 617.97428135 -620.23208799
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -357.79845971
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 893.65859013 eV
energy without entropy = 893.64699432 energy(sigma->0) = 893.65472486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.24
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.36: real time 0.36
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.3290165E+01 (-0.9939610E+01)
number of electron 10.0000015 magnetization
augmentation part 1.6536388 magnetization
Broyden mixing:
rms(total) = 0.92345E+01 rms(broyden)= 0.92337E+01
rms(prec ) = 0.93211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
1.5044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -615.44941627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.54330543
PAW double counting = 31996.65773954 -32001.92961532
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -359.33816578
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 890.36842465 eV
energy without entropy = 890.35682884 energy(sigma->0) = 890.36455938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.11: real time 0.11
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.07: real time 0.07
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.41: real time 0.41
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.6305794E+01 (-0.1131571E+01)
number of electron 10.0000015 magnetization
augmentation part 1.5871833 magnetization
Broyden mixing:
rms(total) = 0.22657E+01 rms(broyden)= 0.22656E+01
rms(prec ) = 0.23079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.2745 1.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -637.07700960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.13296215
PAW double counting = 66202.40854756 -66211.98746481
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -328.68739354
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 896.67421880 eV
energy without entropy = 896.66262299 energy(sigma->0) = 896.67035353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.43: real time 0.43
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.13: real time 0.13
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.07: real time 0.07
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.66: real time 0.66
eigenvalue-minimisations : 28
total energy-change (2. order) : 0.2337905E+00 (-0.1197594E-01)
number of electron 10.0000015 magnetization
augmentation part 1.5840780 magnetization
Broyden mixing:
rms(total) = 0.10074E+01 rms(broyden)= 0.10074E+01
rms(prec ) = 0.10627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7937
0.9936 1.7788 2.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -630.52316703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.98602860
PAW double counting = 55759.26693009 -55769.19457809
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -334.51178131
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 896.90800930 eV
energy without entropy = 896.89641349 energy(sigma->0) = 896.90414403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.34: real time 0.34
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.10: real time 0.10
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.50: real time 0.50
eigenvalue-minimisations : 28
total energy-change (2. order) : 0.3297351E+00 (-0.3830709E-01)
number of electron 10.0000015 magnetization
augmentation part 1.5639993 magnetization
Broyden mixing:
rms(total) = 0.82669E+00 rms(broyden)= 0.82664E+00
rms(prec ) = 0.82941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
2.3966 1.5177 1.1836 0.9670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -620.28186680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.08549911
PAW double counting = 42266.22995299 -42277.49843366
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -343.18198431
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 897.23774436 eV
energy without entropy = 897.22614855 energy(sigma->0) = 897.23387909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.37: real time 0.37
eigenvalue-minimisations : 32
total energy-change (2. order) :-0.1004424E-01 (-0.3719804E-02)
number of electron 10.0000015 magnetization
augmentation part 1.5615287 magnetization
Broyden mixing:
rms(total) = 0.14037E+00 rms(broyden)= 0.14035E+00
rms(prec ) = 0.15070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
2.5438 2.5438 1.7029 0.9886 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -621.56854817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.14414782
PAW double counting = 47568.04583332 -47579.29172391
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -341.98658598
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 897.22770012 eV
energy without entropy = 897.21610431 energy(sigma->0) = 897.22383485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.11: real time 0.11
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.36: real time 0.36
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.2166846E-03 (-0.1240688E-02)
number of electron 10.0000015 magnetization
augmentation part 1.5621036 magnetization
Broyden mixing:
rms(total) = 0.98209E-02 rms(broyden)= 0.98178E-02
rms(prec ) = 0.26908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
2.9404 1.8098 1.8098 1.8437 1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -618.84749784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.06832705
PAW double counting = 47380.06968379 -47391.20654813
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -344.74105848
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 897.22748344 eV
energy without entropy = 897.21588763 energy(sigma->0) = 897.22361817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.3906150E-02 (-0.5205190E-03)
number of electron 10.0000015 magnetization
augmentation part 1.5622003 magnetization
Broyden mixing:
rms(total) = 0.88619E-01 rms(broyden)= 0.88618E-01
rms(prec ) = 0.89664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8047
3.4916 2.5819 1.6902 0.9663 1.0515 1.4258 1.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -617.73110033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.03750350
PAW double counting = 47153.46555117 -47164.56863559
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -345.86431851
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 897.22357729 eV
energy without entropy = 897.21198148 energy(sigma->0) = 897.21971202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1822218E-02 (-0.1417821E-03)
number of electron 10.0000015 magnetization
augmentation part 1.5620255 magnetization
Broyden mixing:
rms(total) = 0.24781E-01 rms(broyden)= 0.24781E-01
rms(prec ) = 0.25640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8503
3.8846 2.5140 1.9151 1.9151 1.3249 1.3249 0.9257 0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -617.61612656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.03377317
PAW double counting = 47823.46844403 -47834.55400469
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -345.99490792
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 897.22175507 eV
energy without entropy = 897.21015926 energy(sigma->0) = 897.21788980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.9894186E-03 (-0.9531939E-04)
number of electron 10.0000015 magnetization
augmentation part 1.5620166 magnetization
Broyden mixing:
rms(total) = 0.60593E-02 rms(broyden)= 0.60592E-02
rms(prec ) = 0.66489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1371
6.1156 3.1174 2.4630 1.5950 1.5950 0.9668 0.9668 1.2072 1.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -617.51995595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.02961774
PAW double counting = 47597.49945997 -47608.59396423
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -346.07896892
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 897.22076565 eV
energy without entropy = 897.20916984 energy(sigma->0) = 897.21690038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.3202836E-03 (-0.5289591E-04)
number of electron 10.0000015 magnetization
augmentation part 1.5620196 magnetization
Broyden mixing:
rms(total) = 0.50529E-02 rms(broyden)= 0.50528E-02
rms(prec ) = 0.51582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3181
6.9253 3.4795 2.8993 2.4309 1.7787 1.3405 1.3405 1.0052 0.9982 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -617.50383256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.02842383
PAW double counting = 47566.30031668 -47577.40069452
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -346.08834511
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 897.22044537 eV
energy without entropy = 897.20884956 energy(sigma->0) = 897.21658010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
POTLOK: cpu time 0.26: real time 0.27
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.4480063E-04 (-0.9429560E-05)
number of electron 10.0000015 magnetization
augmentation part 1.5620196 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 1245.13941970
-Hartree energ DENC = -617.46108512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.02644997
PAW double counting = 47607.30495332 -47618.40457849
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -346.12991616
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 897.22040057 eV
energy without entropy = 897.20880476 energy(sigma->0) = 897.21653530
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1-111.0089 2-117.4652
E-fermi : -2.7728 XC(G=0): -3.2207 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -47.6083 2.00000
2 -47.6083 2.00000
3 -44.5365 2.00000
4 -30.3706 2.00000
5 -2.9412 2.00000
6 -1.6592 -0.00000
7 -1.5679 -0.00000
8 -1.5679 -0.00000
9 0.1038 -0.00000
10 0.4300 -0.00000
11 1.1376 -0.00000
12 2.7653 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.933 18.598 -0.000 0.120 -0.000 0.000 -0.417 0.000
18.598 24.824 -0.000 0.158 -0.000 0.000 -0.552 0.000
-0.000 -0.000 -7.043 -0.000 0.000 13.494 0.000 -0.000
0.120 0.158 -0.000 -6.924 -0.000 0.000 13.286 0.000
-0.000 -0.000 0.000 -0.000 -7.043 -0.000 0.000 13.494
0.000 0.000 13.494 0.000 -0.000 -28.137 -0.000 0.000
-0.417 -0.552 0.000 13.286 0.000 -0.000 -27.770 -0.000
0.000 0.000 -0.000 0.000 13.494 0.000 -0.000 -28.137
total augmentation occupancy for first ion, spin component: 1
241.695 ******* 0.000 15.921 -0.000 0.000 -4.056 -0.000
******* 156.511 0.000 -11.855 -0.000 0.000 3.054 -0.000
0.000 0.000 1.118 0.000 0.000 -0.459 0.000 0.000
15.921 -11.855 0.000 1.646 0.000 0.000 -0.409 0.000
-0.000 0.000 0.000 0.000 1.118 0.000 -0.000 -0.459
0.000 0.000 -0.459 0.000 0.000 0.188 0.000 0.000
-4.056 3.054 0.000 -0.409 -0.000 0.000 0.103 0.000
0.000 -0.000 0.000 0.000 -0.459 0.000 0.000 0.188
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.03: real time 0.03
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.21: real time 0.21
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -80.46374 -80.46374 1406.06563 -0.00000 -0.00000 -0.00000
Hartree 218.25789 218.25789 180.95674 -0.00000 -0.00000 -0.00000
E(xc) -50.38594 -50.38594 -50.25262 -0.00000 0.00000 -0.00000
Local -302.49713 -302.49713 -261.24660 -0.00000 0.00000 -0.00000
n-local -19.44758 -19.44758 -44.74095 -0.00000 -0.00000 0.00000
augment 10.89638 10.89638 18.31925 -0.00000 0.00000 -0.00000
Kinetic 216.70581 216.70581 217.66679 0.00000 0.00000 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.59117 -5.59117 1468.11137 0.00000 0.00000 -0.00000
in kB -27.53571 -27.53571 7230.23057 0.00000 0.00000 -0.00000
external pressure = 2391.72 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.230E-12 0.824E-12 0.195E+03 0.415E-16 0.116E-15 -.685E+04 0.000E+00 -.129E-25 0.104E+03 -.241E-13 -.279E-13 0.103E-02
0.511E-12 0.445E-12 -.201E+03 -.128E-17 0.106E-16 0.685E+04 0.000E+00 0.194E-25 -.974E+02 -.536E-13 -.564E-13 0.506E-02
-----------------------------------------------------------------------------------------------
0.741E-12 0.127E-11 -.634E+01 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.646E-26 0.633E+01 -.777E-13 -.842E-13 0.609E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.73773 0.000000 0.000000 -6555.846565
3.25000 3.25000 3.96227 0.000000 -0.000000 6555.846565
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.006487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 897.22040057 eV
energy without entropy= 897.20880476 energy(sigma->0) = 897.21653530
d Force =-0.3717900E+04[-0.745E+04, 0.134E+02] d Energy =-0.9103601E+03-0.281E+04
d Force =-0.3998124E+04[-0.779E+04,-0.208E+03] d Ewald =-0.1282961E+04-0.272E+04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.22: real time 0.22
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 910.360149 1 .order 3717.899610 -13.381298 7449.180519
(g-gl).g = 0.134E+02 g.g = 0.134E+02 gl.gl = 0.000E+00
g(Force) = 0.134E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.00179 (harmonic = 0.00179) maximal distance =0.00101873
next E = -13.151745 (d E = -0.01200)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.05: real time 0.05
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 5.33: real time 5.33
----------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.9120496E+03 (-0.2385871E+03)
number of electron 10.0000019 magnetization
augmentation part 0.6233348 magnetization
Broyden mixing:
rms(total) = 0.13098E+02 rms(broyden)= 0.13096E+02
rms(prec ) = 0.13181E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -413.90157357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.42766494
PAW double counting = 47624.40864185 -47635.50735533
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -171.55370949
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.82917220 eV
energy without entropy = -14.84076801 energy(sigma->0) = -14.83303747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.10: real time 0.10
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 36
total energy-change (2. order) :-0.4012008E+01 (-0.1013130E+02)
number of electron 10.0000022 magnetization
augmentation part 0.6412150 magnetization
Broyden mixing:
rms(total) = 0.84987E+01 rms(broyden)= 0.84986E+01
rms(prec ) = 0.86005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7371
2.7371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -409.65514824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.35235844
PAW double counting = 20161.83908790 -20169.03122851
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -182.64340904
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -18.84118003 eV
energy without entropy = -18.85277584 energy(sigma->0) = -18.84504530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.3874312E+01 (-0.1272735E+02)
number of electron 10.0000000 magnetization
augmentation part 0.1860954 magnetization
Broyden mixing:
rms(total) = 0.23629E+01 rms(broyden)= 0.23606E+01
rms(prec ) = 0.38819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
2.6701 0.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -465.89536790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.10188557
PAW double counting = 550.24143536 -552.40444865
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -138.05615548
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -22.71549170 eV
energy without entropy = -22.72708751 energy(sigma->0) = -22.71935697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 32
total energy-change (2. order) : 0.9673983E+01 (-0.6197455E+01)
number of electron 10.0000016 magnetization
augmentation part 0.5045130 magnetization
Broyden mixing:
rms(total) = 0.64212E+00 rms(broyden)= 0.63893E+00
rms(prec ) = 0.80630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
2.5461 0.7975 0.5684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -447.18318037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.11030649
PAW double counting = 489.93239851 -491.84398597
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -146.35420718
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.04150910 eV
energy without entropy = -13.05310491 energy(sigma->0) = -13.04537437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.11: real time 0.11
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.36: real time 0.36
eigenvalue-minimisations : 32
total energy-change (2. order) :-0.1329339E+00 (-0.4871819E+00)
number of electron 10.0000018 magnetization
augmentation part 0.5746159 magnetization
Broyden mixing:
rms(total) = 0.17617E+00 rms(broyden)= 0.17480E+00
rms(prec ) = 0.28857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.5248 0.8943 0.8943 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -446.19350795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.83860495
PAW double counting = 604.92791819 -607.07229330
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -146.97232432
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.17444302 eV
energy without entropy = -13.18603883 energy(sigma->0) = -13.17830829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.23
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.10: real time 0.10
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.37: real time 0.37
eigenvalue-minimisations : 32
total energy-change (2. order) : 0.4171920E-01 (-0.2894108E-01)
number of electron 10.0000018 magnetization
augmentation part 0.5578328 magnetization
Broyden mixing:
rms(total) = 0.87187E-01 rms(broyden)= 0.87139E-01
rms(prec ) = 0.17509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
2.4761 1.9715 0.5673 1.0483 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -450.21596151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.93368151
PAW double counting = 630.71377270 -632.94975774
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -142.91161819
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13272381 eV
energy without entropy = -13.14431963 energy(sigma->0) = -13.13658908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.5627985E-02 (-0.1114427E-01)
number of electron 10.0000018 magnetization
augmentation part 0.5593185 magnetization
Broyden mixing:
rms(total) = 0.49523E-01 rms(broyden)= 0.49518E-01
rms(prec ) = 0.94836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
2.5355 1.6690 1.6690 0.5605 0.9170 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -454.50806928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.00418531
PAW double counting = 633.30836171 -635.58536852
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -138.64336448
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.12709583 eV
energy without entropy = -13.13869165 energy(sigma->0) = -13.13096110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.9784396E-02 (-0.4936048E-02)
number of electron 10.0000018 magnetization
augmentation part 0.5661251 magnetization
Broyden mixing:
rms(total) = 0.26812E-01 rms(broyden)= 0.26720E-01
rms(prec ) = 0.55959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
2.5874 2.2220 2.2220 0.5598 0.8772 0.8772 1.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -455.17841729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.00190892
PAW double counting = 623.54596645 -625.81542993
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -137.98806779
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.13688023 eV
energy without entropy = -13.14847604 energy(sigma->0) = -13.14074550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.1377780E-01 (-0.6531204E-03)
number of electron 10.0000018 magnetization
augmentation part 0.5648834 magnetization
Broyden mixing:
rms(total) = 0.18880E-01 rms(broyden)= 0.18877E-01
rms(prec ) = 0.31256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
4.1203 2.5172 0.5605 1.5259 1.5259 0.8707 1.0154 1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -456.70291777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.04298414
PAW double counting = 619.17515483 -621.44193135
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.52110729
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.15065803 eV
energy without entropy = -13.16225384 energy(sigma->0) = -13.15452330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.10: real time 0.10
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.36: real time 0.36
eigenvalue-minimisations : 32
total energy-change (2. order) :-0.5736472E-02 (-0.7057700E-03)
number of electron 10.0000018 magnetization
augmentation part 0.5612842 magnetization
Broyden mixing:
rms(total) = 0.65331E-02 rms(broyden)= 0.64877E-02
rms(prec ) = 0.12591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
4.5060 2.3198 2.3198 1.7716 0.5605 1.2742 0.9756 0.9756 0.8327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -457.30929170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.06065754
PAW double counting = 619.76590837 -622.03052943
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -135.94029870
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.15639450 eV
energy without entropy = -13.16799031 energy(sigma->0) = -13.16025977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.5603257E-02 (-0.1156490E-03)
number of electron 10.0000018 magnetization
augmentation part 0.5613417 magnetization
Broyden mixing:
rms(total) = 0.68653E-02 rms(broyden)= 0.68643E-02
rms(prec ) = 0.95770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8025
4.7590 3.2812 2.4836 1.7673 0.5605 1.2220 1.2220 0.9430 0.9430 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -457.19407888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.04717728
PAW double counting = 617.39348576 -619.64757416
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.05816717
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.16199775 eV
energy without entropy = -13.17359357 energy(sigma->0) = -13.16586303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1340526E-02 (-0.6094822E-04)
number of electron 10.0000018 magnetization
augmentation part 0.5622613 magnetization
Broyden mixing:
rms(total) = 0.17463E-02 rms(broyden)= 0.17383E-02
rms(prec ) = 0.26367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8675
5.1470 3.5214 2.4924 1.8684 1.8684 0.5605 1.2135 0.8601 1.0124 1.0124
0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -457.05947713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.03835764
PAW double counting = 619.76842353 -622.02503477
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.18276697
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.16333828 eV
energy without entropy = -13.17493409 energy(sigma->0) = -13.16720355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2890543E-03 (-0.6930109E-05)
number of electron 10.0000018 magnetization
augmentation part 0.5622919 magnetization
Broyden mixing:
rms(total) = 0.15511E-02 rms(broyden)= 0.15503E-02
rms(prec ) = 0.23384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
5.4630 3.8046 2.4770 2.4770 1.7964 0.5605 1.2568 1.2568 0.9463 0.9463
0.8549 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -457.06963031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.03913575
PAW double counting = 619.25151138 -621.51078094
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.17102263
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.16362734 eV
energy without entropy = -13.17522315 energy(sigma->0) = -13.16749261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.30: real time 0.30
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.6023630E-04 (-0.2293226E-05)
number of electron 10.0000018 magnetization
augmentation part 0.5622919 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.44799793
-Hartree energ DENC = -457.08247355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.03948776
PAW double counting = 619.26870120 -621.52845301
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.15810937
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.16368757 eV
energy without entropy = -13.17528338 energy(sigma->0) = -13.16755284
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -62.2167 2 -82.3757
E-fermi : -8.7510 XC(G=0): -1.7913 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9598 2.00000
2 -13.8052 2.00000
3 -9.6973 2.00000
4 -9.6973 2.00000
5 -8.9193 2.00000
6 -3.3787 -0.00000
7 -3.3787 -0.00000
8 -0.2828 0.00000
9 1.6224 0.00000
10 2.0864 0.00000
11 2.6092 0.00000
12 3.0524 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.421 13.864 0.000 0.014 0.000 -0.000 -0.044 -0.000
13.864 18.443 0.000 0.019 0.000 -0.000 -0.058 -0.000
0.000 0.000 -4.596 0.000 -0.000 9.015 -0.000 0.000
0.014 0.019 0.000 -4.578 -0.000 -0.000 8.975 0.000
0.000 0.000 -0.000 -0.000 -4.596 0.000 0.000 9.015
-0.000 -0.000 9.015 -0.000 0.000 -19.834 0.000 -0.000
-0.044 -0.058 -0.000 8.975 0.000 0.000 -19.745 -0.000
-0.000 -0.000 0.000 0.000 9.015 -0.000 -0.000 -19.834
total augmentation occupancy for first ion, spin component: 1
3.815 -1.265 0.000 0.958 -0.000 0.000 0.162 0.000
-1.265 0.824 0.000 -0.909 -0.000 0.000 -0.104 -0.000
0.000 0.000 0.628 0.000 0.000 0.034 0.000 0.000
0.958 -0.909 0.000 1.568 -0.000 0.000 0.120 0.000
-0.000 -0.000 0.000 -0.000 0.628 0.000 0.000 0.034
0.000 0.000 0.034 0.000 0.000 0.002 0.000 0.000
0.162 -0.104 0.000 0.120 0.000 0.000 0.013 0.000
0.000 -0.000 0.000 0.000 0.034 0.000 0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.22: real time 0.22
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -83.89432 -83.89432 130.34068 -0.00000 -0.00000 -0.00000
Hartree 128.06925 128.06925 200.95145 -0.00000 -0.00000 -0.00000
E(xc) -42.56022 -42.56022 -41.53165 -0.00000 -0.00000 -0.00000
Local -177.19876 -177.19876 -456.39121 -0.00000 0.00000 0.00000
n-local -16.04789 -16.04791 -23.76027 -0.00000 -0.00000 0.00000
augment 6.01522 6.01522 5.90542 0.00000 0.00000 -0.00000
Kinetic 183.50030 183.50040 166.57317 0.00002 0.00000 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.77324 -0.77324 -16.56928 0.00000 0.00000 0.00000
in kB -3.80810 -3.80810 -81.60125 0.00000 0.00000 0.00000
external pressure = -29.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.580E-13 -.389E-12 0.169E+03 0.109E-15 0.134E-15 -.184E+03 0.827E-24 0.000E+00 0.261E+02 -.114E-13 -.214E-13 -.786E-02
0.292E-12 -.219E-12 -.150E+03 -.690E-16 -.719E-17 0.184E+03 -.662E-23 0.000E+00 -.454E+02 -.402E-13 -.341E-13 0.146E-04
-----------------------------------------------------------------------------------------------
0.350E-12 -.607E-12 0.193E+02 0.402E-16 0.126E-15 0.000E+00 -.579E-23 0.000E+00 -.193E+02 -.516E-13 -.555E-13 -.785E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.17062 0.000000 0.000000 11.741810
3.25000 3.25000 4.52938 0.000000 -0.000000 -11.741810
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -13.16368757 eV
energy without entropy= -13.17528338 energy(sigma->0) = -13.16755284
d Force = 0.3711253E+04[-0.133E+02, 0.744E+04] d Energy = 0.9103841E+03 0.280E+04
d Force = 0.3991277E+04[ 0.208E+03, 0.777E+04] d Ewald = 0.1282587E+04 0.271E+04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.22: real time 0.22
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.05: real time 0.05
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 5.42: real time 5.42
----------------------------------------- Iteration 4( 1) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2387732E-01 (-0.9160129E-03)
number of electron 10.0000017 magnetization
augmentation part 0.5624802 magnetization
Broyden mixing:
rms(total) = 0.32810E-02 rms(broyden)= 0.32702E-02
rms(prec ) = 0.44911E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.07531628
-Hartree energ DENC = -457.34236516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.04567266
PAW double counting = 619.30469332 -621.56380518
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.30154135
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.18750465 eV
energy without entropy = -13.19910046 energy(sigma->0) = -13.19136992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.6413295E-05 (-0.3164249E-04)
number of electron 10.0000017 magnetization
augmentation part 0.5624802 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -37.07531628
-Hartree energ DENC = -457.35168530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.04684697
PAW double counting = 619.87620619 -622.13529800
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.29342198
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.18751107 eV
energy without entropy = -13.19910688 energy(sigma->0) = -13.19137634
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -62.2148 2 -82.3907
E-fermi : -8.7539 XC(G=0): -1.8188 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9888 2.00000
2 -13.8069 2.00000
3 -9.7144 2.00000
4 -9.7144 2.00000
5 -8.9223 2.00000
6 -3.3691 -0.00000
7 -3.3691 -0.00000
8 -0.3097 0.00000
9 1.6145 0.00000
10 2.0632 0.00000
11 2.6060 0.00000
12 3.0329 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.421 13.863 0.000 0.014 0.000 -0.000 -0.045 -0.000
13.863 18.443 0.000 0.019 0.000 -0.000 -0.058 -0.000
0.000 0.000 -4.595 0.000 -0.000 9.014 -0.000 0.000
0.014 0.019 0.000 -4.578 -0.000 -0.000 8.975 0.000
0.000 0.000 -0.000 -0.000 -4.595 0.000 0.000 9.014
-0.000 -0.000 9.014 -0.000 0.000 -19.833 0.000 -0.000
-0.045 -0.058 -0.000 8.975 0.000 0.000 -19.745 -0.000
-0.000 -0.000 0.000 0.000 9.014 -0.000 -0.000 -19.833
total augmentation occupancy for first ion, spin component: 1
3.843 -1.283 0.000 0.971 0.000 -0.000 0.163 0.000
-1.283 0.836 0.000 -0.918 -0.000 0.000 -0.105 0.000
-0.000 0.000 0.630 0.000 0.000 0.034 0.000 0.000
0.971 -0.918 0.000 1.574 -0.000 0.000 0.121 -0.000
0.000 -0.000 0.000 -0.000 0.630 0.000 0.000 0.034
-0.000 0.000 0.034 0.000 0.000 0.002 0.000 0.000
0.163 -0.105 0.000 0.121 0.000 0.000 0.013 0.000
0.000 -0.000 0.000 -0.000 0.034 0.000 -0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.20: real time 0.20
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -83.88494 -83.88494 130.69458 -0.00000 -0.00000 -0.00000
Hartree 128.21486 128.21486 201.05437 -0.00000 -0.00000 -0.00000
E(xc) -42.56734 -42.56734 -41.53791 -0.00000 -0.00000 -0.00000
Local -177.35861 -177.35861 -456.76503 0.00000 0.00000 -0.00000
n-local -16.07119 -16.07123 -23.81559 -0.00001 -0.00000 0.00000
augment 6.02039 6.02039 5.91037 0.00000 0.00000 0.00000
Kinetic 183.58246 183.58250 166.64484 -0.00003 0.00000 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.72122 -0.72122 -16.47123 0.00000 0.00000 0.00000
in kB -3.55189 -3.55189 -81.11835 0.00000 0.00000 0.00000
external pressure = -29.41 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.586E-13 -.381E-12 0.170E+03 -.218E-16 -.390E-16 -.184E+03 0.000E+00 0.000E+00 0.262E+02 -.198E-13 -.168E-12 -.235E-01
0.290E-12 0.582E-12 -.150E+03 0.620E-16 0.165E-15 0.184E+03 0.000E+00 0.000E+00 -.456E+02 -.565E-13 -.318E-12 0.272E-03
-----------------------------------------------------------------------------------------------
0.349E-12 0.201E-12 0.194E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.000E+00 -.194E+02 -.762E-13 -.486E-12 -.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.17163 0.000000 0.000000 11.710646
3.25000 3.25000 4.52837 0.000000 -0.000000 -11.710646
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.007858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -13.18751107 eV
energy without entropy= -13.19910688 energy(sigma->0) = -13.19137634
d Force = 0.2377868E-01[ 0.237E-01, 0.238E-01] d Energy = 0.2382349E-01-0.448E-04
d Force =-0.3726821E+00[-0.373E+00,-0.372E+00] d Ewald =-0.3726817E+00-0.423E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.21: real time 0.21
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.05: real time 0.05
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 1.29: real time 1.29
----------------------------------------- Iteration 5( 1) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.1521239E+02 (-0.8526705E+02)
number of electron 10.0000027 magnetization
augmentation part 0.9523560 magnetization
Broyden mixing:
rms(total) = 0.11098E+01 rms(broyden)= 0.10996E+01
rms(prec ) = 0.13942E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -543.34403881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.69279225
PAW double counting = 620.09861959 -622.35835084
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -218.56613570
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 2.02488496 eV
energy without entropy = 2.01328915 energy(sigma->0) = 2.02101969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.36: real time 0.36
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.1962368E+00 (-0.2405642E+01)
number of electron 10.0000028 magnetization
augmentation part 0.9905013 magnetization
Broyden mixing:
rms(total) = 0.99879E+00 rms(broyden)= 0.99852E+00
rms(prec ) = 0.11922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -564.10624797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.81545204
PAW double counting = 961.91250402 -964.88708227
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -198.01550252
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 2.22112177 eV
energy without entropy = 2.20952596 energy(sigma->0) = 2.21725650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.12: real time 0.12
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.36: real time 0.36
eigenvalue-minimisations : 40
total energy-change (2. order) : 0.1345661E+01 (-0.3586107E+00)
number of electron 10.0000027 magnetization
augmentation part 0.9368706 magnetization
Broyden mixing:
rms(total) = 0.36138E+00 rms(broyden)= 0.36101E+00
rms(prec ) = 0.40190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
1.2334 1.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -585.75142975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.93293361
PAW double counting = 1348.20725056 -1351.81842530
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -175.50554497
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.56678262 eV
energy without entropy = 3.55518681 energy(sigma->0) = 3.56291735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.10: real time 0.10
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 40
total energy-change (2. order) : 0.6605548E-01 (-0.2732810E-01)
number of electron 10.0000027 magnetization
augmentation part 0.9289791 magnetization
Broyden mixing:
rms(total) = 0.14831E+00 rms(broyden)= 0.14818E+00
rms(prec ) = 0.16145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
0.9049 1.8275 1.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -590.02993005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.14946792
PAW double counting = 1597.97451329 -1601.73217873
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -171.23103280
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.63283810 eV
energy without entropy = 3.62124229 energy(sigma->0) = 3.62897283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.6506427E-02 (-0.1134389E-02)
number of electron 10.0000027 magnetization
augmentation part 0.9308635 magnetization
Broyden mixing:
rms(total) = 0.71205E-01 rms(broyden)= 0.71196E-01
rms(prec ) = 0.84147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
2.8012 0.9442 1.3780 1.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -589.12584766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.10513340
PAW double counting = 1735.43077975 -1739.17521743
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -172.11051486
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.62633167 eV
energy without entropy = 3.61473586 energy(sigma->0) = 3.62246640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.12: real time 0.12
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.38: real time 0.38
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.1955585E-02 (-0.2915713E-02)
number of electron 10.0000027 magnetization
augmentation part 0.9250636 magnetization
Broyden mixing:
rms(total) = 0.22060E-01 rms(broyden)= 0.22010E-01
rms(prec ) = 0.31288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
2.6141 1.5735 1.3326 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -590.90729668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.20596954
PAW double counting = 1842.90001699 -1846.69119206
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -170.38512016
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.62437609 eV
energy without entropy = 3.61278028 energy(sigma->0) = 3.62051082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2467703E-02 (-0.3128234E-03)
number of electron 10.0000027 magnetization
augmentation part 0.9266444 magnetization
Broyden mixing:
rms(total) = 0.57793E-02 rms(broyden)= 0.57765E-02
rms(prec ) = 0.14776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.2680 2.2680 1.5582 1.0125 1.0125 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -590.28325969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.17227621
PAW double counting = 1822.88379369 -1826.65482834
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -170.99807196
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.62190839 eV
energy without entropy = 3.61031258 energy(sigma->0) = 3.61804312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.5058683E-02 (-0.1173301E-03)
number of electron 10.0000027 magnetization
augmentation part 0.9269399 magnetization
Broyden mixing:
rms(total) = 0.63046E-02 rms(broyden)= 0.63041E-02
rms(prec ) = 0.86938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
3.6029 2.3281 1.6331 1.3775 0.9405 1.0285 1.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -590.23797542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.16962605
PAW double counting = 1807.82892170 -1811.59429178
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -171.05142932
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.61684970 eV
energy without entropy = 3.60525389 energy(sigma->0) = 3.61298443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.10: real time 0.10
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.36: real time 0.36
eigenvalue-minimisations : 32
total energy-change (2. order) :-0.1452349E-02 (-0.2215704E-04)
number of electron 10.0000027 magnetization
augmentation part 0.9267838 magnetization
Broyden mixing:
rms(total) = 0.20631E-02 rms(broyden)= 0.20614E-02
rms(prec ) = 0.31837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
4.5985 2.9108 2.2616 1.6224 1.0821 1.0094 1.0094 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -590.29487650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.17292917
PAW double counting = 1816.92549468 -1820.69320307
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -170.99694539
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.61539736 eV
energy without entropy = 3.60380154 energy(sigma->0) = 3.61153208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.9237518E-03 (-0.1299917E-04)
number of electron 10.0000027 magnetization
augmentation part 0.9267372 magnetization
Broyden mixing:
rms(total) = 0.65667E-03 rms(broyden)= 0.65608E-03
rms(prec ) = 0.10791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
5.4750 2.7309 2.1787 1.7151 1.4105 1.0397 1.0397 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -590.30392933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.17256042
PAW double counting = 1813.58606670 -1817.35657909
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -170.98564358
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.61447360 eV
energy without entropy = 3.60287779 energy(sigma->0) = 3.61060833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.14: real time 0.14
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.40: real time 0.40
eigenvalue-minimisations : 36
total energy-change (2. order) :-0.1024450E-03 (-0.1229940E-05)
number of electron 10.0000027 magnetization
augmentation part 0.9267440 magnetization
Broyden mixing:
rms(total) = 0.48544E-03 rms(broyden)= 0.48536E-03
rms(prec ) = 0.68324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
5.5392 2.8345 2.1447 2.1447 1.6443 1.0963 0.9776 0.9776 1.0248 1.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -590.27704046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.17141531
PAW double counting = 1814.20048557 -1817.97088358
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -171.01160415
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.61437116 eV
energy without entropy = 3.60277535 energy(sigma->0) = 3.61050589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.30: real time 0.30
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.7403733E-04 (-0.1314508E-05)
number of electron 10.0000027 magnetization
augmentation part 0.9267440 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 143.75684113
-Hartree energ DENC = -590.26135641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.17087684
PAW double counting = 1814.81531789 -1818.58572134
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -171.02681834
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = 3.61429712 eV
energy without entropy = 3.60270131 energy(sigma->0) = 3.61043185
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -63.4273 2 -87.1144
E-fermi : -7.4471 XC(G=0): -1.6609 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.3132 2.00000
2 -15.7034 2.00000
3 -15.7034 2.00000
4 -13.1779 2.00000
5 -7.6155 2.00000
6 -0.2655 0.00000
7 1.8398 0.00000
8 1.9075 0.00000
9 1.9075 0.00000
10 2.1023 0.00000
11 2.5835 0.00000
12 3.1508 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.660 14.184 0.000 0.116 0.000 -0.000 -0.423 -0.000
14.184 18.871 0.000 0.153 0.000 -0.000 -0.561 -0.000
0.000 0.000 -4.487 -0.000 -0.000 8.730 0.000 0.000
0.116 0.153 -0.000 -4.781 0.000 0.000 9.227 -0.000
0.000 0.000 -0.000 0.000 -4.487 0.000 -0.000 8.730
-0.000 -0.000 8.730 0.000 0.000 -19.119 -0.000 -0.000
-0.423 -0.561 0.000 9.227 -0.000 -0.000 -19.967 0.000
-0.000 -0.000 0.000 -0.000 8.730 -0.000 0.000 -19.119
total augmentation occupancy for first ion, spin component: 1
19.696 -13.158 0.000 0.496 -0.000 0.000 1.107 0.000
-13.158 9.899 0.000 0.066 0.000 -0.000 -0.846 0.000
0.000 0.000 1.526 0.000 0.000 0.111 0.000 0.000
0.496 0.066 0.000 2.883 0.000 -0.000 0.116 0.000
-0.000 0.000 0.000 -0.000 1.526 0.000 0.000 0.111
0.000 -0.000 0.111 -0.000 0.000 0.008 0.000 0.000
1.107 -0.846 0.000 0.116 0.000 0.000 0.078 0.000
0.000 0.000 0.000 0.000 0.111 0.000 0.000 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.03: real time 0.03
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.22: real time 0.22
FORHAR: cpu time 0.06: real time 0.06
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -81.64490 -81.64490 307.04667 0.00000 0.00000 0.00000
Hartree 181.24491 181.24491 227.76088 -0.00000 -0.00000 -0.00000
E(xc) -48.04283 -48.04283 -46.93282 -0.00000 -0.00000 -0.00000
Local -245.60575 -245.60575 -532.51591 -0.00000 0.00000 -0.00000
n-local -26.24632 -26.24632 -41.83737 -0.00000 0.00000 -0.00000
augment 8.12908 8.12908 1.28221 0.00000 0.00000 0.00000
Kinetic 209.76420 209.76421 210.43356 0.00000 0.00000 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.05846 -1.05846 126.58037 0.00000 0.00000 -0.00000
in kB -5.21275 -5.21275 623.38952 0.00000 0.00000 -0.00000
external pressure = 204.32 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.139E-12 -.652E-12 0.363E+03 0.177E-15 0.238E-15 -.551E+03 0.000E+00 0.000E+00 0.268E+02 -.206E-13 -.219E-13 -.900E-03
0.387E-12 -.131E-13 -.299E+03 -.137E-15 -.112E-15 0.551E+03 0.000E+00 0.646E-26 -.912E+02 -.585E-13 -.608E-13 0.424E-03
-----------------------------------------------------------------------------------------------
0.526E-12 -.665E-12 0.644E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.646E-26 -.644E+02 -.792E-13 -.827E-13 -.476E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.45468 -0.000000 0.000000 -160.732488
3.25000 3.25000 4.24532 0.000000 0.000000 160.732488
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.002295
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 3.61429712 eV
energy without entropy= 3.60270131 energy(sigma->0) = 3.61043185
d Force =-0.4218063E+02[-0.910E+02, 0.663E+01] d Energy =-0.1680181E+02-0.254E+02
d Force =-0.2080515E+03[-0.312E+03,-0.104E+03] d Ewald =-0.1808322E+03-0.272E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.21: real time 0.21
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.05: real time 0.05
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 4.82: real time 4.82
----------------------------------------- Iteration 6( 1) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2016219E+02 (-0.7770567E+02)
number of electron 10.0000001 magnetization
augmentation part 0.5217006 magnetization
Broyden mixing:
rms(total) = 0.14216E+01 rms(broyden)= 0.14178E+01
rms(prec ) = 0.18096E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -496.77168529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.19705422
PAW double counting = 1814.98090527 -1818.75136272
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -108.16205751
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -16.54782028 eV
energy without entropy = -16.55941609 energy(sigma->0) = -16.55168555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.10: real time 0.10
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 36
total energy-change (2. order) : 0.2354147E+01 (-0.1690575E+01)
number of electron 10.0000003 magnetization
augmentation part 0.5869422 magnetization
Broyden mixing:
rms(total) = 0.67861E+00 rms(broyden)= 0.67769E+00
rms(prec ) = 0.83227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
1.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -472.24612532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.74312178
PAW double counting = 1241.85243093 -1244.88040399
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -129.62202253
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.19367339 eV
energy without entropy = -14.20526920 energy(sigma->0) = -14.19753866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 32
total energy-change (2. order) : 0.4669044E+00 (-0.4446791E+00)
number of electron 10.0000001 magnetization
augmentation part 0.5293919 magnetization
Broyden mixing:
rms(total) = 0.38609E+00 rms(broyden)= 0.38578E+00
rms(prec ) = 0.50841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.8791 0.6660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -467.09080779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.45627491
PAW double counting = 894.23804019 -896.82509191
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -134.46451012
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.72676898 eV
energy without entropy = -13.73836479 energy(sigma->0) = -13.73063425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.31: real time 0.31
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.1181852E+00 (-0.1198185E+00)
number of electron 10.0000002 magnetization
augmentation part 0.5783472 magnetization
Broyden mixing:
rms(total) = 0.19583E+00 rms(broyden)= 0.19567E+00
rms(prec ) = 0.20938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
2.3913 1.1090 0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -462.93582414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.23571488
PAW double counting = 788.99352712 -791.39606752
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -138.46525984
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.60858377 eV
energy without entropy = -13.62017958 energy(sigma->0) = -13.61244904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.31: real time 0.31
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.9767578E-02 (-0.5404517E-02)
number of electron 10.0000002 magnetization
augmentation part 0.5790020 magnetization
Broyden mixing:
rms(total) = 0.49980E-01 rms(broyden)= 0.49947E-01
rms(prec ) = 0.65662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
2.3972 1.5462 0.9515 0.5673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -462.81070082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.22980166
PAW double counting = 672.62196453 -674.90460147
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -138.71414099
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.61835135 eV
energy without entropy = -13.62994716 energy(sigma->0) = -13.62221662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.31: real time 0.31
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1596624E-03 (-0.1066702E-02)
number of electron 10.0000002 magnetization
augmentation part 0.5761801 magnetization
Broyden mixing:
rms(total) = 0.12241E-01 rms(broyden)= 0.12199E-01
rms(prec ) = 0.21548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
2.4495 1.9476 0.5672 1.2259 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -463.69010303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.27228713
PAW double counting = 653.92896930 -656.20924735
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -137.87974281
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.61851101 eV
energy without entropy = -13.63010682 energy(sigma->0) = -13.62237628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1473123E-02 (-0.1582800E-03)
number of electron 10.0000002 magnetization
augmentation part 0.5754067 magnetization
Broyden mixing:
rms(total) = 0.58311E-02 rms(broyden)= 0.58255E-02
rms(prec ) = 0.13058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
2.5868 1.7717 1.7717 0.5653 0.9339 1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -463.81256739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.27362757
PAW double counting = 648.24281245 -650.52530771
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -137.75787481
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.61998413 eV
energy without entropy = -13.63157994 energy(sigma->0) = -13.62384940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.35
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1492084E-02 (-0.1092877E-03)
number of electron 10.0000002 magnetization
augmentation part 0.5765372 magnetization
Broyden mixing:
rms(total) = 0.46332E-02 rms(broyden)= 0.46274E-02
rms(prec ) = 0.87702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
3.2713 2.4989 0.5652 1.5370 1.5370 0.9622 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -463.48727809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.25275024
PAW double counting = 647.01150684 -649.29314666
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -138.06463429
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.62147621 eV
energy without entropy = -13.63307203 energy(sigma->0) = -13.62534148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1291341E-02 (-0.5197164E-04)
number of electron 10.0000002 magnetization
augmentation part 0.5759873 magnetization
Broyden mixing:
rms(total) = 0.15167E-02 rms(broyden)= 0.15139E-02
rms(prec ) = 0.22855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
4.1019 2.5284 1.7590 1.7590 0.5652 0.9790 0.9790 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -463.54123851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.25377871
PAW double counting = 648.67091584 -650.95745620
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -138.00809315
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.62276756 eV
energy without entropy = -13.63436337 energy(sigma->0) = -13.62663283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1940318E-03 (-0.4584950E-05)
number of electron 10.0000002 magnetization
augmentation part 0.5757423 magnetization
Broyden mixing:
rms(total) = 0.83659E-03 rms(broyden)= 0.83430E-03
rms(prec ) = 0.12628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8142
4.2990 2.9504 2.4612 1.5716 1.5716 0.5652 0.9351 0.9868 0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -463.56025386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.25533890
PAW double counting = 648.69165370 -650.97661134
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -137.99241472
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.62296159 eV
energy without entropy = -13.63455740 energy(sigma->0) = -13.62682686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1093666E-03 (-0.1925171E-05)
number of electron 10.0000002 magnetization
augmentation part 0.5758430 magnetization
Broyden mixing:
rms(total) = 0.34894E-03 rms(broyden)= 0.34879E-03
rms(prec ) = 0.47230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
5.7258 2.8191 2.4814 1.7042 1.7042 0.5652 0.9586 0.9586 0.9967 0.9967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -463.54646902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.25452870
PAW double counting = 648.70289573 -650.98614883
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -138.00720328
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.62307095 eV
energy without entropy = -13.63466676 energy(sigma->0) = -13.62693622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
POTLOK: cpu time 0.24: real time 0.24
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.10: real time 0.10
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.1145528E-04 (-0.1128670E-06)
number of electron 10.0000002 magnetization
augmentation part 0.5758430 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -29.78583160
-Hartree energ DENC = -463.54852845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.25447134
PAW double counting = 648.61060535 -650.89375774
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -138.00519865
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -13.62308241 eV
energy without entropy = -13.63467822 energy(sigma->0) = -13.62694768
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -62.0469 2 -82.4933
E-fermi : -8.7189 XC(G=0): -1.8299 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4383 2.00000
2 -13.7596 2.00000
3 -9.9587 2.00000
4 -9.9587 2.00000
5 -8.8872 2.00000
6 -3.1105 0.00000
7 -3.1105 0.00000
8 -0.3192 0.00000
9 1.6453 0.00000
10 2.0625 0.00000
11 2.6029 0.00000
12 3.0123 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.413 13.854 -0.000 0.016 0.000 0.000 -0.049 -0.000
13.854 18.429 -0.000 0.021 0.000 0.000 -0.065 -0.000
-0.000 -0.000 -4.584 0.000 0.000 8.990 -0.000 -0.000
0.016 0.021 0.000 -4.569 0.000 -0.000 8.955 -0.000
0.000 0.000 0.000 0.000 -4.584 -0.000 -0.000 8.990
0.000 0.000 8.990 -0.000 -0.000 -19.781 0.000 0.000
-0.049 -0.065 -0.000 8.955 -0.000 0.000 -19.698 0.000
-0.000 -0.000 -0.000 -0.000 8.990 0.000 0.000 -19.781
total augmentation occupancy for first ion, spin component: 1
4.283 -1.541 0.000 1.100 0.000 -0.000 0.192 0.000
-1.541 0.966 0.000 -0.998 0.000 -0.000 -0.122 0.000
0.000 0.000 0.655 0.000 0.000 0.038 0.000 0.000
1.100 -0.998 0.000 1.671 0.000 0.000 0.135 0.000
0.000 0.000 0.000 0.000 0.655 0.000 0.000 0.038
-0.000 -0.000 0.038 0.000 0.000 0.002 0.000 0.000
0.192 -0.122 0.000 0.135 0.000 0.000 0.015 0.000
0.000 0.000 0.000 0.000 0.038 0.000 0.000 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.21: real time 0.21
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -83.70838 -83.70838 137.63097 -0.00000 -0.00000 -0.00000
Hartree 130.57072 130.57072 202.41597 -0.00000 -0.00000 -0.00000
E(xc) -42.78200 -42.78200 -41.73421 0.00000 -0.00000 -0.00000
Local -180.40957 -180.40957 -463.42044 -0.00000 0.00000 -0.00000
n-local -16.43825 -16.43825 -24.82147 -0.00000 0.00000 -0.00000
augment 6.04091 6.04091 5.94355 0.00000 0.00000 -0.00000
Kinetic 184.60920 184.60923 167.67355 0.00000 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.77421 -0.77421 -14.96893 0.00000 0.00000 0.00000
in kB -3.81288 -3.81288 -73.71977 0.00000 0.00000 0.00000
external pressure = -27.12 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.745E-13 -.372E-12 0.179E+03 -.715E-16 0.494E-17 -.195E+03 0.000E+00 -.404E-27 0.268E+02 -.185E-13 -.118E-13 -.171E-02
0.318E-12 0.748E-12 -.158E+03 0.112E-15 0.121E-15 0.195E+03 0.000E+00 0.000E+00 -.480E+02 -.446E-13 -.495E-13 0.252E-02
-----------------------------------------------------------------------------------------------
0.392E-12 0.375E-12 0.212E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 -.404E-27 -.212E+02 -.631E-13 -.613E-13 0.809E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.19085 0.000000 -0.000000 10.891790
3.25000 3.25000 4.50915 0.000000 0.000000 -10.891790
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000397
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -13.62308241 eV
energy without entropy= -13.63467822 energy(sigma->0) = -13.62694768
d Force = 0.3953217E+02[-0.575E+01, 0.848E+02] d Energy = 0.1723738E+02 0.223E+02
d Force = 0.1968905E+03[ 0.103E+03, 0.291E+03] d Ewald = 0.1735427E+03 0.233E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.21: real time 0.21
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.05: real time 0.05
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 4.56: real time 4.57
----------------------------------------- Iteration 7( 1) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.36: real time 0.36
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.6924291E+00 (-0.1735346E+02)
number of electron 10.0000020 magnetization
augmentation part 0.6850302 magnetization
Broyden mixing:
rms(total) = 0.67183E+00 rms(broyden)= 0.67075E+00
rms(prec ) = 0.75635E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -501.90381509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.34533397
PAW double counting = 648.57598744 -650.85941669
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -166.20867635
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.31550006 eV
energy without entropy = -14.32709587 energy(sigma->0) = -14.31936533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.8273147E-01 (-0.4463671E+00)
number of electron 10.0000021 magnetization
augmentation part 0.7272860 magnetization
Broyden mixing:
rms(total) = 0.27415E+00 rms(broyden)= 0.27400E+00
rms(prec ) = 0.36328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -507.01642180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.65676785
PAW double counting = 853.32982638 -855.71627632
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -161.38721431
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.39823152 eV
energy without entropy = -14.40982733 energy(sigma->0) = -14.40209679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 32
total energy-change (2. order) : 0.1450647E+00 (-0.3357409E-01)
number of electron 10.0000021 magnetization
augmentation part 0.7095331 magnetization
Broyden mixing:
rms(total) = 0.12171E+00 rms(broyden)= 0.12165E+00
rms(prec ) = 0.15777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
0.8900 1.7925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -512.95604451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.98609804
PAW double counting = 916.50295028 -919.03264732
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -155.48860993
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.25316678 eV
energy without entropy = -14.26476259 energy(sigma->0) = -14.25703205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 32
total energy-change (2. order) : 0.2412618E-01 (-0.1253171E-01)
number of electron 10.0000021 magnetization
augmentation part 0.7040720 magnetization
Broyden mixing:
rms(total) = 0.35603E-01 rms(broyden)= 0.35562E-01
rms(prec ) = 0.46417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
1.9739 1.0100 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -516.27173347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.17318743
PAW double counting = 993.67094945 -996.29049280
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -152.24603788
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.22904060 eV
energy without entropy = -14.24063641 energy(sigma->0) = -14.23290587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.7301742E-03 (-0.2986607E-03)
number of electron 10.0000021 magnetization
augmentation part 0.7052845 magnetization
Broyden mixing:
rms(total) = 0.16474E-01 rms(broyden)= 0.16467E-01
rms(prec ) = 0.24258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.4253 0.9259 1.1810 1.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -515.82530708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.15062908
PAW double counting = 1014.69767612 -1017.31568350
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -152.67217208
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.22977077 eV
energy without entropy = -14.24136658 energy(sigma->0) = -14.23363604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1658459E-02 (-0.5577058E-04)
number of electron 10.0000021 magnetization
augmentation part 0.7048528 magnetization
Broyden mixing:
rms(total) = 0.39001E-02 rms(broyden)= 0.38971E-02
rms(prec ) = 0.10272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
2.4358 1.6771 0.9567 0.9985 0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -515.72548989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14819503
PAW double counting = 1034.13097450 -1036.75070440
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -152.76949115
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.23142923 eV
energy without entropy = -14.24302504 energy(sigma->0) = -14.23529450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.31: real time 0.31
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.8301269E-03 (-0.3002574E-04)
number of electron 10.0000021 magnetization
augmentation part 0.7054478 magnetization
Broyden mixing:
rms(total) = 0.28075E-02 rms(broyden)= 0.28051E-02
rms(prec ) = 0.74170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5990
2.8829 2.2786 1.6195 0.9075 0.9075 0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -515.61166168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14236620
PAW double counting = 1033.86932489 -1036.48618436
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -152.88119109
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.23225936 eV
energy without entropy = -14.24385517 energy(sigma->0) = -14.23612463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1996961E-02 (-0.3718579E-04)
number of electron 10.0000021 magnetization
augmentation part 0.7052399 magnetization
Broyden mixing:
rms(total) = 0.12216E-02 rms(broyden)= 0.12204E-02
rms(prec ) = 0.23445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
3.8779 2.4686 1.4867 1.4867 0.9087 0.9087 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -515.68675131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14750306
PAW double counting = 1032.70498372 -1035.32150813
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -152.81357034
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.23425632 eV
energy without entropy = -14.24585213 energy(sigma->0) = -14.23812159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.5248651E-03 (-0.5178427E-05)
number of electron 10.0000021 magnetization
augmentation part 0.7053738 magnetization
Broyden mixing:
rms(total) = 0.65782E-03 rms(broyden)= 0.65725E-03
rms(prec ) = 0.11631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
5.2902 2.7395 2.3580 1.6185 1.0417 0.9642 0.8945 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -515.65537307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14548318
PAW double counting = 1031.85169164 -1034.46797082
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -152.84369880
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.23478118 eV
energy without entropy = -14.24637700 energy(sigma->0) = -14.23864645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2238720E-03 (-0.2793794E-05)
number of electron 10.0000021 magnetization
augmentation part 0.7053244 magnetization
Broyden mixing:
rms(total) = 0.22548E-03 rms(broyden)= 0.22532E-03
rms(prec ) = 0.38507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1108
5.6687 3.1964 2.5328 2.1428 1.6763 0.9963 0.9963 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -515.65866887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14541860
PAW double counting = 1031.90454417 -1034.52174080
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -152.83964483
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.23500506 eV
energy without entropy = -14.24660087 energy(sigma->0) = -14.23887033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.29: real time 0.29
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.4194635E-04 (-0.7119507E-06)
number of electron 10.0000021 magnetization
augmentation part 0.7053244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 34.98992933
-Hartree energ DENC = -515.65309639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.14535196
PAW double counting = 1032.08714342 -1034.70446055
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -152.84507213
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.23504700 eV
energy without entropy = -14.24664281 energy(sigma->0) = -14.23891227
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -61.0186 2 -83.6158
E-fermi : -8.2460 XC(G=0): -1.7280 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.1664 2.00000
2 -13.5506 2.00000
3 -12.1456 2.00000
4 -12.1456 2.00000
5 -8.4144 2.00000
6 -0.7696 0.00000
7 -0.7696 0.00000
8 -0.2657 0.00000
9 1.7909 0.00000
10 2.1123 0.00000
11 2.6102 0.00000
12 2.9525 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.393 13.825 -0.000 0.035 0.000 0.000 -0.118 -0.000
13.825 18.390 -0.000 0.046 0.000 0.000 -0.156 -0.000
-0.000 -0.000 -4.490 0.000 0.000 8.782 -0.000 -0.000
0.035 0.046 0.000 -4.531 0.000 -0.000 8.840 -0.000
0.000 0.000 0.000 0.000 -4.490 -0.000 -0.000 8.782
0.000 0.000 8.782 -0.000 -0.000 -19.319 0.000 0.000
-0.118 -0.156 -0.000 8.840 -0.000 0.000 -19.396 0.000
-0.000 -0.000 -0.000 -0.000 8.782 0.000 0.000 -19.319
total augmentation occupancy for first ion, spin component: 1
9.737 -4.719 0.000 2.676 0.000 0.000 0.470 0.000
-4.719 2.653 0.000 -1.927 0.000 -0.000 -0.289 0.000
0.000 0.000 0.968 0.000 0.000 0.081 0.000 0.000
2.676 -1.927 0.000 2.537 0.000 0.000 0.238 0.000
0.000 0.000 0.000 0.000 0.968 0.000 0.000 0.081
0.000 -0.000 0.081 0.000 0.000 0.007 0.000 0.000
0.470 -0.289 0.000 0.238 0.000 0.000 0.033 0.000
0.000 0.000 0.000 0.000 0.081 0.000 0.000 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.03: real time 0.03
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.19: real time 0.19
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -82.58277 -82.58277 200.15548 0.00000 0.00000 0.00000
Hartree 151.07089 151.07089 213.49218 -0.00000 -0.00000 -0.00000
E(xc) -44.76901 -44.76901 -43.64714 -0.00000 -0.00000 0.00000
Local -207.24539 -207.24539 -510.82166 -0.00000 0.00000 -0.00000
n-local -19.75900 -19.75900 -32.28666 0.00000 0.00000 -0.00000
augment 6.40931 6.40931 4.96587 0.00000 0.00000 0.00000
Kinetic 194.73893 194.73892 180.87726 -0.00000 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.79390 -0.79390 14.07847 0.00000 0.00000 0.00000
in kB -3.90985 -3.90985 69.33435 0.00000 0.00000 0.00000
external pressure = 20.50 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.894E-13 -.363E-12 0.266E+03 -.182E-16 -.114E-15 -.308E+03 0.000E+00 0.000E+00 0.279E+02 -.514E-14 -.160E-13 0.112E-02
0.320E-12 0.112E-11 -.228E+03 0.584E-16 0.240E-15 0.308E+03 0.000E+00 0.969E-26 -.662E+02 -.494E-13 -.619E-13 -.370E-02
-----------------------------------------------------------------------------------------------
0.410E-12 0.756E-12 0.384E+02 0.402E-16 0.126E-15 0.000E+00 0.000E+00 0.969E-26 -.384E+02 -.545E-13 -.779E-13 -.259E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.32277 0.000000 -0.000000 -14.025711
3.25000 3.25000 4.37723 0.000000 0.000000 14.025711
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.003767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -14.23504700 eV
energy without entropy= -14.24664281 energy(sigma->0) = -14.23891227
d Force =-0.4134080E+00[-0.370E+01, 0.287E+01] d Energy = 0.6119646E+00-0.103E+01
d Force =-0.6641515E+02[-0.813E+02,-0.515E+02] d Ewald =-0.6477576E+02-0.164E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.20: real time 0.20
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.05: real time 0.05
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 4.17: real time 4.17
----------------------------------------- Iteration 8( 1) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.31: real time 0.31
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.5269462E+00 (-0.5857027E+01)
number of electron 10.0000017 magnetization
augmentation part 0.6233324 magnetization
Broyden mixing:
rms(total) = 0.33642E+00 rms(broyden)= 0.33555E+00
rms(prec ) = 0.42232E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -492.25512089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.44527518
PAW double counting = 1032.07855974 -1034.69574188
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -136.04062826
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.76195123 eV
energy without entropy = -14.77354704 energy(sigma->0) = -14.76581650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.1092618E+00 (-0.9328840E-01)
number of electron 10.0000017 magnetization
augmentation part 0.6154486 magnetization
Broyden mixing:
rms(total) = 0.15672E+00 rms(broyden)= 0.15657E+00
rms(prec ) = 0.19515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
1.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -487.61458212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.17135099
PAW double counting = 913.20773971 -915.72538385
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -140.39751905
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.65268942 eV
energy without entropy = -14.66428523 energy(sigma->0) = -14.65655469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.09: real time 0.09
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.34: real time 0.34
eigenvalue-minimisations : 32
total energy-change (2. order) : 0.3685472E-01 (-0.1685020E-01)
number of electron 10.0000018 magnetization
augmentation part 0.6234403 magnetization
Broyden mixing:
rms(total) = 0.47195E-01 rms(broyden)= 0.47101E-01
rms(prec ) = 0.53172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
1.0001 1.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -483.91980619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.96515143
PAW double counting = 820.73473489 -823.13222957
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -143.96939014
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.61583469 eV
energy without entropy = -14.62743050 energy(sigma->0) = -14.61969996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1066344E-02 (-0.4107013E-03)
number of electron 10.0000017 magnetization
augmentation part 0.6227994 magnetization
Broyden mixing:
rms(total) = 0.24999E-01 rms(broyden)= 0.24985E-01
rms(prec ) = 0.28877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
1.0573 1.3384 2.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -483.87345866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.96253216
PAW double counting = 793.17937328 -795.56105546
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -144.02999726
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.61690103 eV
energy without entropy = -14.62849685 energy(sigma->0) = -14.62076631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.31: real time 0.31
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1200282E-02 (-0.1053878E-03)
number of electron 10.0000018 magnetization
augmentation part 0.6235356 magnetization
Broyden mixing:
rms(total) = 0.41618E-02 rms(broyden)= 0.41572E-02
rms(prec ) = 0.85967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
2.4317 1.5489 1.1249 0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -483.99420864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.96897228
PAW double counting = 772.23298806 -774.60858160
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -143.92297632
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.61810132 eV
energy without entropy = -14.62969713 energy(sigma->0) = -14.62196659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 28
total energy-change (2. order) :-0.3460771E-03 (-0.2151341E-04)
number of electron 10.0000017 magnetization
augmentation part 0.6230883 magnetization
Broyden mixing:
rms(total) = 0.21472E-02 rms(broyden)= 0.21437E-02
rms(prec ) = 0.53593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
2.1744 2.1744 1.5517 1.0449 0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -484.07390873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.97238061
PAW double counting = 769.98098045 -772.35857913
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -143.84502550
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.61844739 eV
energy without entropy = -14.63004321 energy(sigma->0) = -14.62231266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.7896141E-03 (-0.2046565E-04)
number of electron 10.0000017 magnetization
augmentation part 0.6232722 magnetization
Broyden mixing:
rms(total) = 0.21459E-02 rms(broyden)= 0.21456E-02
rms(prec ) = 0.33446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
2.8730 2.4311 1.5582 1.0863 0.8957 0.7366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -484.04464321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.96829983
PAW double counting = 771.91546345 -774.29738639
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -143.86667559
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.61923701 eV
energy without entropy = -14.63083282 energy(sigma->0) = -14.62310228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1486354E-03 (-0.3467535E-05)
number of electron 10.0000017 magnetization
augmentation part 0.6231036 magnetization
Broyden mixing:
rms(total) = 0.10726E-02 rms(broyden)= 0.10722E-02
rms(prec ) = 0.16463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6968
3.3174 2.4647 1.6593 1.6593 1.0175 1.0175 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -484.03645065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.96775717
PAW double counting = 770.40924988 -772.79063717
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -143.87500976
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.61938564 eV
energy without entropy = -14.63098145 energy(sigma->0) = -14.62325091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1457625E-03 (-0.2202049E-05)
number of electron 10.0000017 magnetization
augmentation part 0.6230462 magnetization
Broyden mixing:
rms(total) = 0.24495E-03 rms(broyden)= 0.24432E-03
rms(prec ) = 0.44450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8786
4.6161 2.4407 2.3639 1.6137 0.7439 1.2332 1.0085 1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -484.02118787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.96720991
PAW double counting = 770.71088935 -773.09108747
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -143.89106022
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.61953141 eV
energy without entropy = -14.63112722 energy(sigma->0) = -14.62339668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.29: real time 0.29
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.4860036E-04 (-0.4771466E-06)
number of electron 10.0000017 magnetization
augmentation part 0.6230462 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = -5.03945245
-Hartree energ DENC = -484.02090334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.96722233
PAW double counting = 770.73119753 -773.11090976
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -143.89189166
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.61958001 eV
energy without entropy = -14.63117582 energy(sigma->0) = -14.62344528
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -61.5365 2 -82.8838
E-fermi : -8.5621 XC(G=0): -1.7820 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9598 2.00000
2 -13.6494 2.00000
3 -10.8032 2.00000
4 -10.8032 2.00000
5 -8.7304 2.00000
6 -2.2174 0.00000
7 -2.2174 0.00000
8 -0.2895 0.00000
9 1.7241 0.00000
10 2.0954 0.00000
11 2.6088 0.00000
12 2.9923 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.395 13.828 0.000 0.021 0.000 -0.000 -0.069 -0.000
13.828 18.395 0.000 0.028 0.000 -0.000 -0.090 -0.000
0.000 0.000 -4.546 -0.000 0.000 8.908 0.000 -0.000
0.021 0.028 -0.000 -4.543 0.000 0.000 8.892 -0.000
0.000 0.000 0.000 0.000 -4.546 -0.000 -0.000 8.908
-0.000 -0.000 8.908 0.000 -0.000 -19.603 -0.000 0.000
-0.069 -0.090 0.000 8.892 -0.000 -0.000 -19.551 0.000
-0.000 -0.000 -0.000 -0.000 8.908 0.000 0.000 -19.603
total augmentation occupancy for first ion, spin component: 1
6.207 -2.669 0.000 1.686 0.000 0.000 0.306 0.000
-2.669 1.557 0.000 -1.358 0.000 0.000 -0.189 0.000
0.000 0.000 0.759 0.000 0.000 0.053 0.000 0.000
1.686 -1.358 0.000 2.025 0.000 -0.000 0.186 0.000
0.000 0.000 0.000 0.000 0.759 0.000 0.000 0.053
0.000 0.000 0.053 0.000 0.000 0.004 0.000 0.000
0.306 -0.189 0.000 0.186 0.000 0.000 0.024 0.000
0.000 0.000 0.000 0.000 0.053 0.000 0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.03: real time 0.03
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.20: real time 0.20
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -83.19657 -83.19657 161.35368 -0.00000 0.00000 0.00000
Hartree 138.55005 138.55005 206.92516 -0.00000 -0.00000 -0.00000
E(xc) -43.52451 -43.52451 -42.43138 -0.00000 -0.00000 -0.00000
Local -190.76966 -190.76966 -484.30466 0.00000 -0.00000 -0.00000
n-local -17.72485 -17.72486 -28.06164 -0.00000 0.00000 -0.00000
augment 6.14386 6.14386 5.93706 -0.00000 0.00000 0.00000
Kinetic 188.40003 188.40009 171.96407 0.00001 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.77849 -0.77849 -7.27457 0.00000 0.00000 0.00000
in kB -3.83393 -3.83393 -35.82616 0.00000 0.00000 0.00000
external pressure = -14.50 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.684E-13 -.127E-12 0.213E+03 -.136E-15 0.270E-16 -.236E+03 -.808E-27 0.000E+00 0.279E+02 -.140E-13 -.149E-13 -.180E-02
0.321E-12 -.577E-12 -.186E+03 0.176E-15 0.994E-16 0.236E+03 0.305E-26 0.000E+00 -.554E+02 -.604E-13 -.592E-13 0.920E-02
-----------------------------------------------------------------------------------------------
0.390E-12 -.705E-12 0.276E+02 0.402E-16 0.126E-15 0.000E+00 0.225E-26 0.000E+00 -.276E+02 -.744E-13 -.742E-13 0.740E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.24852 0.000000 0.000000 5.494716
3.25000 3.25000 4.45148 0.000000 0.000000 -5.494716
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.002881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -14.61958001 eV
energy without entropy= -14.63117582 energy(sigma->0) = -14.62344528
d Force = 0.6334480E+00[-0.816E+00, 0.208E+01] d Energy = 0.3845330E+00 0.249E+00
d Force = 0.4038062E+02[ 0.350E+02, 0.458E+02] d Ewald = 0.4002938E+02 0.351E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.21: real time 0.21
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.05: real time 0.05
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 3.76: real time 3.76
----------------------------------------- Iteration 9( 1) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1587158E+00 (-0.1820758E+01)
number of electron 10.0000011 magnetization
augmentation part 0.6615403 magnetization
Broyden mixing:
rms(total) = 0.20889E+00 rms(broyden)= 0.20849E+00
rms(prec ) = 0.24243E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 16.37308278
-Hartree energ DENC = -496.66619967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.33367586
PAW double counting = 770.67902022 -773.05869783
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -153.18428594
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.77824722 eV
energy without entropy = -14.78984304 energy(sigma->0) = -14.78211250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.5865542E-02 (-0.4010422E-01)
number of electron 10.0000011 magnetization
augmentation part 0.6721374 magnetization
Broyden mixing:
rms(total) = 0.86895E-01 rms(broyden)= 0.86828E-01
rms(prec ) = 0.11291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
1.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 16.37308278
-Hartree energ DENC = -498.70940379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.45660085
PAW double counting = 836.80633655 -839.22366618
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -151.22048924
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.77238168 eV
energy without entropy = -14.78397749 energy(sigma->0) = -14.77624695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.10: real time 0.10
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.35: real time 0.35
eigenvalue-minimisations : 36
total energy-change (2. order) : 0.1438572E-01 (-0.4159709E-02)
number of electron 10.0000011 magnetization
augmentation part 0.6664692 magnetization
Broyden mixing:
rms(total) = 0.33520E-01 rms(broyden)= 0.33487E-01
rms(prec ) = 0.40959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
0.9142 1.8268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 16.37308278
-Hartree energ DENC = -500.78059818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.57169062
PAW double counting = 871.05915045 -873.53157643
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -149.19490255
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.75799597 eV
energy without entropy = -14.76959178 energy(sigma->0) = -14.76186124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.02: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.8072213E-03 (-0.6146089E-03)
number of electron 10.0000011 magnetization
augmentation part 0.6665813 magnetization
Broyden mixing:
rms(total) = 0.13363E-01 rms(broyden)= 0.13354E-01
rms(prec ) = 0.16097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
2.1232 1.0017 1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 16.37308278
-Hartree energ DENC = -501.30148833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.60115771
PAW double counting = 893.43437738 -895.92574722
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -148.68372841
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.75718875 eV
energy without entropy = -14.76878456 energy(sigma->0) = -14.76105402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2124602E-03 (-0.3049464E-04)
number of electron 10.0000011 magnetization
augmentation part 0.6660776 magnetization
Broyden mixing:
rms(total) = 0.64072E-02 rms(broyden)= 0.64049E-02
rms(prec ) = 0.88358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.4099 1.5841 1.0385 0.8072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 16.37308278
-Hartree energ DENC = -501.28464323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.60048632
PAW double counting = 901.03112944 -903.52474724
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -148.69786662
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.75740121 eV
energy without entropy = -14.76899702 energy(sigma->0) = -14.76126648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2242908E-03 (-0.1187246E-04)
number of electron 10.0000011 magnetization
augmentation part 0.6663330 magnetization
Broyden mixing:
rms(total) = 0.10959E-02 rms(broyden)= 0.10943E-02
rms(prec ) = 0.30967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.3662 1.9075 1.4473 1.0201 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 16.37308278
-Hartree energ DENC = -501.17539932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.59509758
PAW double counting = 907.42188785 -909.91436960
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -148.80308214
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.75762550 eV
energy without entropy = -14.76922131 energy(sigma->0) = -14.76149077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.3413780E-03 (-0.2975456E-05)
number of electron 10.0000011 magnetization
augmentation part 0.6663309 magnetization
Broyden mixing:
rms(total) = 0.48747E-03 rms(broyden)= 0.48682E-03
rms(prec ) = 0.15464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
2.9810 2.3736 1.5980 1.0609 0.9551 0.7944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 16.37308278
-Hartree energ DENC = -501.17139743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.59548509
PAW double counting = 907.20083725 -909.69213732
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -148.80899460
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.75796688 eV
energy without entropy = -14.76956269 energy(sigma->0) = -14.76183215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.1883426E-03 (-0.1423415E-05)
number of electron 10.0000011 magnetization
augmentation part 0.6663459 magnetization
Broyden mixing:
rms(total) = 0.39696E-03 rms(broyden)= 0.39679E-03
rms(prec ) = 0.72259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
4.1326 2.2919 2.2919 1.6329 1.0046 0.9790 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 16.37308278
-Hartree energ DENC = -501.18560770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.59646331
PAW double counting = 907.18286753 -909.67405000
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -148.79606848
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.75815522 eV
energy without entropy = -14.76975103 energy(sigma->0) = -14.76202049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.30: real time 0.30
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.9660081E-04 (-0.8052165E-06)
number of electron 10.0000011 magnetization
augmentation part 0.6663459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 16.37308278
-Hartree energ DENC = -501.18686032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.59635113
PAW double counting = 906.94702917 -909.43858037
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -148.79443156
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.75825182 eV
energy without entropy = -14.76984763 energy(sigma->0) = -14.76211709
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -61.1922 2 -83.2499
E-fermi : -8.3961 XC(G=0): -1.7575 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.1919 2.00000
2 -13.5891 2.00000
3 -11.5259 2.00000
4 -11.5259 2.00000
5 -8.5645 2.00000
6 -1.4351 0.00000
7 -1.4351 0.00000
8 -0.2820 0.00000
9 1.7801 0.00000
10 2.0964 0.00000
11 2.6103 0.00000
12 2.9640 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.388 13.819 0.000 0.027 0.000 -0.000 -0.091 -0.000
13.819 18.382 0.000 0.036 0.000 -0.000 -0.120 -0.000
0.000 0.000 -4.515 -0.000 0.000 8.838 0.000 -0.000
0.027 0.036 -0.000 -4.530 0.000 0.000 8.853 -0.000
0.000 0.000 0.000 0.000 -4.515 -0.000 -0.000 8.838
-0.000 -0.000 8.838 0.000 -0.000 -19.447 -0.000 0.000
-0.091 -0.120 0.000 8.853 -0.000 -0.000 -19.448 0.000
-0.000 -0.000 -0.000 -0.000 8.838 0.000 0.000 -19.447
total augmentation occupancy for first ion, spin component: 1
8.187 -3.827 0.000 2.271 0.000 0.000 0.407 0.000
-3.827 2.179 -0.000 -1.707 0.000 -0.000 -0.250 0.000
0.000 -0.000 0.865 0.000 0.000 0.068 0.000 0.000
2.271 -1.707 0.000 2.322 0.000 0.000 0.222 0.000
0.000 0.000 0.000 0.000 0.865 0.000 0.000 0.068
0.000 -0.000 0.068 0.000 0.000 0.005 -0.000 0.000
0.407 -0.250 0.000 0.222 0.000 0.000 0.030 0.000
0.000 0.000 0.000 0.000 0.068 0.000 0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.03: real time 0.03
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.20: real time 0.20
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -82.84110 -82.84110 182.05531 0.00000 0.00000 0.00000
Hartree 145.31579 145.31579 210.54900 -0.00000 -0.00000 -0.00000
E(xc) -44.18669 -44.18669 -43.07278 0.00000 -0.00000 -0.00000
Local -199.65784 -199.65784 -499.72162 0.00000 0.00000 -0.00000
n-local -18.81957 -18.81956 -30.48028 0.00000 0.00000 -0.00000
augment 6.26488 6.26488 5.59291 0.00000 -0.00000 -0.00000
Kinetic 191.80015 191.80012 176.47964 -0.00001 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.78126 -0.78126 2.74532 0.00000 0.00000 0.00000
in kB -3.84757 -3.84757 13.52029 0.00000 0.00000 0.00000
external pressure = 1.94 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.832E-13 -.402E-12 0.242E+03 -.951E-17 0.131E-16 -.273E+03 0.808E-27 0.121E-26 0.280E+02 -.132E-13 -.123E-13 0.284E-03
0.316E-12 -.708E-12 -.209E+03 0.498E-16 0.113E-15 0.273E+03 0.323E-26 0.000E+00 -.613E+02 -.649E-13 -.565E-13 -.736E-02
-----------------------------------------------------------------------------------------------
0.399E-12 -.111E-11 0.333E+02 0.402E-16 0.126E-15 0.000E+00 0.404E-26 0.121E-26 -.333E+02 -.781E-13 -.688E-13 -.708E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.29070 -0.000000 0.000000 -3.084955
3.25000 3.25000 4.40930 0.000000 -0.000000 3.084955
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.003305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -14.75825182 eV
energy without entropy= -14.76984763 energy(sigma->0) = -14.76211709
d Force = 0.1016441E+00[-0.260E+00, 0.464E+00] d Energy = 0.1386718E+00-0.370E-01
d Force =-0.2146974E+02[-0.231E+02,-0.199E+02] d Ewald =-0.2141254E+02-0.572E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.21: real time 0.21
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.05: real time 0.05
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 3.55: real time 3.55
----------------------------------------- Iteration 10( 1) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.3988952E-01 (-0.2414034E+00)
number of electron 9.9999999 magnetization
augmentation part 0.6507448 magnetization
Broyden mixing:
rms(total) = 0.71466E-01 rms(broyden)= 0.71290E-01
rms(prec ) = 0.86869E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 8.30485856
-Hartree energ DENC = -496.49279933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.45710459
PAW double counting = 906.88997141 -909.38161211
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -145.32072520
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.79804474 eV
energy without entropy = -14.80964055 energy(sigma->0) = -14.80191001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.2974061E-02 (-0.4743122E-02)
number of electron 9.9999999 magnetization
augmentation part 0.6480968 magnetization
Broyden mixing:
rms(total) = 0.32755E-01 rms(broyden)= 0.32726E-01
rms(prec ) = 0.41186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
1.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 8.30485856
-Hartree energ DENC = -495.57846718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.40315213
PAW double counting = 882.51747369 -884.99168728
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -146.19555794
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.79507068 eV
energy without entropy = -14.80666649 energy(sigma->0) = -14.79893595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.1829190E-02 (-0.6728596E-03)
number of electron 9.9999999 magnetization
augmentation part 0.6497727 magnetization
Broyden mixing:
rms(total) = 0.10583E-01 rms(broyden)= 0.10565E-01
rms(prec ) = 0.11942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
0.9646 1.9397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 8.30485856
-Hartree energ DENC = -494.79887904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.36008085
PAW double counting = 864.79385608 -867.24391052
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -146.95440476
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.79324149 eV
energy without entropy = -14.80483730 energy(sigma->0) = -14.79710676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.28: real time 0.28
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.8546304E-04 (-0.2689403E-04)
number of electron 9.9999999 magnetization
augmentation part 0.6497727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 8.30485856
-Hartree energ DENC = -494.73706883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.35672273
PAW double counting = 858.08751018 -860.53314687
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -147.01736007
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.79332695 eV
energy without entropy = -14.80492276 energy(sigma->0) = -14.79719222
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -61.3194 2 -83.1119
E-fermi : -8.4623 XC(G=0): -1.6780 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.7448 2.00000
2 -13.6143 2.00000
3 -11.2594 2.00000
4 -11.2594 2.00000
5 -8.6307 2.00000
6 -1.7330 0.00000
7 -1.7330 0.00000
8 -0.1979 0.00000
9 1.8032 0.00000
10 2.1884 0.00000
11 2.6834 0.00000
12 3.0485 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.390 13.821 0.000 0.025 0.000 -0.000 -0.081 -0.000
13.821 18.385 0.000 0.032 0.000 -0.000 -0.107 -0.000
0.000 0.000 -4.527 -0.000 0.000 8.865 0.000 -0.000
0.025 0.032 -0.000 -4.534 0.000 0.000 8.866 -0.000
0.000 0.000 0.000 0.000 -4.527 -0.000 -0.000 8.865
-0.000 -0.000 8.865 0.000 -0.000 -19.508 -0.000 0.000
-0.081 -0.107 0.000 8.866 -0.000 -0.000 -19.484 0.000
-0.000 -0.000 -0.000 -0.000 8.865 0.000 0.000 -19.508
total augmentation occupancy for first ion, spin component: 1
7.438 -3.392 -0.000 2.063 0.000 -0.000 0.372 -0.000
-3.392 1.946 0.000 -1.586 0.000 0.000 -0.229 0.000
-0.000 0.000 0.822 -0.000 0.000 0.062 0.000 0.000
2.063 -1.586 -0.000 2.215 0.000 0.000 0.210 0.000
0.000 0.000 0.000 0.000 0.822 0.000 0.000 0.062
-0.000 0.000 0.062 -0.000 0.000 0.005 -0.000 0.000
0.372 -0.229 0.000 0.210 0.000 -0.000 0.028 0.000
-0.000 0.000 0.000 0.000 0.062 0.000 0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.03: real time 0.03
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.20: real time 0.20
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -82.96694 -82.96694 174.23874 -0.00000 0.00000 0.00000
Hartree 142.80093 142.80093 209.24399 -0.00000 -0.00000 -0.00000
E(xc) -43.93274 -43.93274 -42.82583 -0.00000 -0.00000 -0.00000
Local -196.32872 -196.32872 -494.25454 0.00000 0.00000 -0.00000
n-local -18.41252 -18.41241 -29.62429 0.00001 0.00000 -0.00000
augment 6.21570 6.21570 5.76967 0.00000 0.00000 -0.00000
Kinetic 190.54064 190.54042 174.73519 -0.00006 -0.00000 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.74055 -0.74055 -1.37393 0.00000 0.00000 0.00000
in kB -3.64710 -3.64710 -6.76642 0.00000 0.00000 0.00000
external pressure = -4.69 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.870E-13 -.293E-12 0.231E+03 -.151E-15 0.119E-15 -.259E+03 0.000E+00 0.404E-27 0.280E+02 -.171E-13 0.791E-14 -.259E-01
0.316E-12 -.695E-12 -.200E+03 0.192E-15 0.707E-17 0.259E+03 -.323E-26 0.000E+00 -.591E+02 -.596E-13 -.504E-13 -.538E-02
-----------------------------------------------------------------------------------------------
0.403E-12 -.988E-12 0.311E+02 0.402E-16 0.126E-15 0.000E+00 -.323E-26 0.404E-27 -.311E+02 -.767E-13 -.425E-13 -.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.27553 -0.000000 0.000000 0.635669
3.25000 3.25000 4.42447 0.000000 0.000000 -0.635669
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.019002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -14.79332695 eV
energy without entropy= -14.80492276 energy(sigma->0) = -14.79719222
d Force = 0.3714717E-01[-0.193E-01, 0.936E-01] d Energy = 0.3507513E-01 0.207E-02
d Force = 0.8071140E+01[ 0.785E+01, 0.829E+01] d Ewald = 0.8068224E+01 0.292E-02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.20: real time 0.20
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.05: real time 0.05
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.00: real time 0.00
LOOP+: cpu time 1.85: real time 1.85
----------------------------------------- Iteration 11( 1) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.2033571E-02 (-0.6917786E-02)
number of electron 10.0000000 magnetization
augmentation part 0.6523831 magnetization
Broyden mixing:
rms(total) = 0.12503E-01 rms(broyden)= 0.12477E-01
rms(prec ) = 0.15002E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 9.65245981
-Hartree energ DENC = -495.57279516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.38240595
PAW double counting = 853.44976316 -855.89462255
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -147.55764361
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.79527506 eV
energy without entropy = -14.80687087 energy(sigma->0) = -14.79914033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.08: real time 0.08
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.03: real time 0.03
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 0.32: real time 0.32
eigenvalue-minimisations : 24
total energy-change (2. order) :-0.4029298E-05 (-0.1549433E-03)
number of electron 10.0000000 magnetization
augmentation part 0.6528642 magnetization
Broyden mixing:
rms(total) = 0.54083E-02 rms(broyden)= 0.54031E-02
rms(prec ) = 0.68900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
1.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 9.65245981
-Hartree energ DENC = -495.72579238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.39134889
PAW double counting = 857.50680398 -859.95468776
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -147.41056897
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.79527909 eV
energy without entropy = -14.80687490 energy(sigma->0) = -14.79914436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
POTLOK: cpu time 0.21: real time 0.21
SETDIJ: cpu time 0.00: real time 0.00
EDDAV: cpu time 0.07: real time 0.07
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.28: real time 0.28
eigenvalue-minimisations : 24
total energy-change (2. order) : 0.3174200E-06 (-0.1816710E-04)
number of electron 10.0000000 magnetization
augmentation part 0.6528642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.34314163
Ewald energy TEWEN = 9.65245981
-Hartree energ DENC = -495.84927049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.39800632
PAW double counting = 860.07209598 -862.52400352
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -147.28972420
atomic energy EATOM = 579.39041991
---------------------------------------------------
free energy TOTEN = -14.79527877 eV
energy without entropy = -14.80687458 energy(sigma->0) = -14.79914404
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7215
(the norm of the test charge is 1.0000)
1 -61.2897 2 -83.1316
E-fermi : -8.4502 XC(G=0): -1.7332 alpha+bet : -0.5383
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.8192 2.00000
2 -13.6053 2.00000
3 -11.3008 2.00000
4 -11.3008 2.00000
5 -8.6186 2.00000
6 -1.6806 0.00000
7 -1.6806 0.00000
8 -0.2527 0.00000
9 1.7600 0.00000
10 2.1332 0.00000
11 2.6330 0.00000
12 2.9973 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.389 13.820 0.000 0.025 0.000 -0.000 -0.083 -0.000
13.820 18.384 0.000 0.033 0.000 -0.000 -0.110 -0.000
0.000 0.000 -4.525 -0.000 0.000 8.860 0.000 -0.000
0.025 0.033 -0.000 -4.533 0.000 0.000 8.863 -0.000
0.000 0.000 0.000 0.000 -4.525 -0.000 -0.000 8.860
-0.000 -0.000 8.860 0.000 -0.000 -19.497 -0.000 0.000
-0.083 -0.110 0.000 8.863 -0.000 -0.000 -19.477 0.000
-0.000 -0.000 -0.000 -0.000 8.860 0.000 0.000 -19.497
total augmentation occupancy for first ion, spin component: 1
7.556 -3.460 0.000 2.093 0.000 0.000 0.377 0.000
-3.460 1.982 -0.000 -1.603 0.000 0.000 -0.232 -0.000
0.000 -0.000 0.831 -0.000 0.000 0.063 0.000 0.000
2.093 -1.603 -0.000 2.233 0.000 -0.000 0.212 0.000
0.000 0.000 0.000 0.000 0.831 0.000 0.000 0.063
0.000 0.000 0.063 0.000 0.000 0.005 0.000 0.000
0.377 -0.232 0.000 0.212 0.000 0.000 0.028 0.000
0.000 -0.000 0.000 0.000 0.063 0.000 0.000 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.03: real time 0.03
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.00: real time 0.00
STRESS: cpu time 0.04: real time 0.04
FORCOR: cpu time 0.20: real time 0.20
FORHAR: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
OFIELD: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.34314 1.34314 1.34314
Ewald -82.94528 -82.94528 175.54302 -0.00000 -0.00000 -0.00000
Hartree 143.20920 143.20920 209.44718 -0.00000 -0.00000 -0.00000
E(xc) -43.97737 -43.97737 -42.86850 -0.00000 0.00000 -0.00000
Local -196.87954 -196.87954 -495.18922 0.00000 -0.00000 -0.00000
n-local -18.47759 -18.47760 -29.76285 -0.00000 0.00000 -0.00000
augment 6.22326 6.22326 5.74297 -0.00000 0.00000 -0.00000
Kinetic 190.73850 190.73847 174.99217 0.00002 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.76569 -0.76569 -0.75209 0.00000 0.00000 0.00000
in kB -3.77091 -3.77091 -3.70395 0.00000 0.00000 0.00000
external pressure = -3.75 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 325.33
direct lattice vectors reciprocal lattice vectors
6.500000000 0.000000000 0.000000000 0.153846154 0.000000000 0.000000000
0.000000000 6.500000000 0.000000000 0.000000000 0.153846154 0.000000000
0.000000000 0.000000000 7.700000000 0.000000000 0.000000000 0.129870130
length of vectors
6.500000000 6.500000000 7.700000000 0.153846154 0.153846154 0.129870130
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.962E-13 -.253E-12 0.233E+03 0.977E-16 0.492E-16 -.261E+03 -.404E-27 0.000E+00 0.280E+02 -.133E-13 -.130E-12 -.726E-02
0.311E-12 -.149E-12 -.202E+03 -.575E-16 0.772E-16 0.261E+03 0.000E+00 0.323E-26 -.595E+02 -.638E-13 -.221E-12 0.502E-01
-----------------------------------------------------------------------------------------------
0.408E-12 -.402E-12 0.314E+02 0.402E-16 0.126E-15 0.000E+00 -.404E-27 0.323E-26 -.315E+02 -.770E-13 -.351E-12 0.429E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.25000 3.25000 3.27812 0.000000 0.000000 0.045444
3.25000 3.25000 4.42188 -0.000000 -0.000000 -0.045444
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.001671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -14.79527877 eV
energy without entropy= -14.80687458 energy(sigma->0) = -14.79914404
d Force = 0.1764901E-02[ 0.236E-03, 0.329E-02] d Energy = 0.1951820E-02-0.187E-03
d Force =-0.1347615E+01[-0.135E+01,-0.134E+01] d Ewald =-0.1347601E+01-0.139E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.20: real time 0.20
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
LOOP+: cpu time 2.00: real time 2.00
4ORBIT: cpu time 0.00: real time 0.00
total amount of memory used by VASP on root node 51227. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 953. kBytes
fftplans : 6407. kBytes
grid : 13575. kBytes
one-center: 6. kBytes
wavefun : 286. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 42.659
User time (sec): 41.640
System time (sec): 1.020
Elapsed time (sec): 43.683
Maximum memory used (kb): 54184.
Average memory used (kb): 0.
Minor page faults: 261082
Major page faults: 2
Voluntary context switches: 18
Reference in New Issue View Git Blame Copy Permalink