./iterations/neb0_image04_iter210_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:17:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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
POTCAR: PAW_PBE Si 05Jan2001
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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
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 0.465 0.257 0.488- 6 1.64 5 1.64
2 0.549 0.503 0.420- 6 1.62 8 1.64
3 0.291 0.349 0.677- 5 1.64 7 1.65
4 0.269 0.585 0.560- 18 0.96 7 1.66
5 0.326 0.229 0.570- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.593 0.349 0.445- 11 1.48 12 1.49 2 1.62 1 1.64
7 0.249 0.506 0.705- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.570 0.664 0.400- 15 1.48 16 1.48 17 1.49 2 1.64
9 0.342 0.104 0.649- 5 1.49
10 0.217 0.217 0.469- 5 1.49
11 0.647 0.292 0.319- 6 1.48
12 0.696 0.345 0.553- 6 1.49
13 0.106 0.516 0.750- 7 1.50
14 0.344 0.557 0.808- 7 1.49
15 0.441 0.733 0.425- 8 1.48
16 0.613 0.691 0.260- 8 1.48
17 0.677 0.714 0.492- 8 1.49
18 0.217 0.664 0.543- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465278850 0.256545540 0.487990830
0.548926310 0.502840800 0.420158860
0.290547800 0.348556430 0.676999930
0.268779360 0.584761750 0.559972220
0.325537820 0.229053820 0.569806700
0.593186000 0.348940280 0.444994080
0.248605010 0.505533350 0.704636250
0.570290000 0.664429050 0.399629300
0.341915620 0.103645810 0.648611630
0.216640500 0.216676780 0.468791730
0.647342940 0.291598610 0.319274420
0.696173900 0.344826450 0.552619530
0.105525970 0.515771620 0.749649930
0.343706170 0.557232390 0.807521820
0.441306420 0.732535830 0.424988430
0.612801740 0.691375100 0.260027870
0.676626700 0.713982490 0.492233990
0.216894900 0.664211750 0.543150630
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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 = 0.13E+47 mass= -0.229E-26a.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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F 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), +10 PAW based schemes
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= 1 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
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
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
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
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 10
real space projection 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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46527885 0.25654554 0.48799083
0.54892631 0.50284080 0.42015886
0.29054780 0.34855643 0.67699993
0.26877936 0.58476175 0.55997222
0.32553782 0.22905382 0.56980670
0.59318600 0.34894028 0.44499408
0.24860501 0.50553335 0.70463625
0.57029000 0.66442905 0.39962930
0.34191562 0.10364581 0.64861163
0.21664050 0.21667678 0.46879173
0.64734294 0.29159861 0.31927442
0.69617390 0.34482645 0.55261953
0.10552597 0.51577162 0.74964993
0.34370617 0.55723239 0.80752182
0.44130642 0.73253583 0.42498843
0.61280174 0.69137510 0.26002787
0.67662670 0.71398249 0.49223399
0.21689490 0.66421175 0.54315063
position of ions in cartesian coordinates (Angst):
4.65278850 2.56545540 4.87990830
5.48926310 5.02840800 4.20158860
2.90547800 3.48556430 6.76999930
2.68779360 5.84761750 5.59972220
3.25537820 2.29053820 5.69806700
5.93186000 3.48940280 4.44994080
2.48605010 5.05533350 7.04636250
5.70290000 6.64429050 3.99629300
3.41915620 1.03645810 6.48611630
2.16640500 2.16676780 4.68791730
6.47342940 2.91598610 3.19274420
6.96173900 3.44826450 5.52619530
1.05525970 5.15771620 7.49649930
3.43706170 5.57232390 8.07521820
4.41306420 7.32535830 4.24988430
6.12801740 6.91375100 2.60027870
6.76626700 7.13982490 4.92233990
2.16894900 6.64211750 5.43150630
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
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 MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3651699E+03 (-0.1432668E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2706.01816428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85253058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00327762
eigenvalues EBANDS = -273.74069061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.16991457 eV
energy without entropy = 365.17319218 energy(sigma->0) = 365.17100711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3633778E+03 (-0.3510320E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2706.01816428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85253058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00492475
eigenvalues EBANDS = -637.12668124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.79212631 eV
energy without entropy = 1.78720156 energy(sigma->0) = 1.79048473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9775510E+02 (-0.9745072E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2706.01816428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85253058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02562651
eigenvalues EBANDS = -734.90248663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.96297732 eV
energy without entropy = -95.98860383 energy(sigma->0) = -95.97151949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4327924E+01 (-0.4318043E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2706.01816428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85253058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02812293
eigenvalues EBANDS = -739.23290685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29090112 eV
energy without entropy = -100.31902405 energy(sigma->0) = -100.30027543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8377733E-01 (-0.8374765E-01)
number of electron 50.0000077 magnetization
augmentation part 2.6840216 magnetization
Broyden mixing:
rms(total) = 0.22316E+01 rms(broyden)= 0.22306E+01
rms(prec ) = 0.27460E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2706.01816428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85253058
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02803941
eigenvalues EBANDS = -739.31660067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37467845 eV
energy without entropy = -100.40271787 energy(sigma->0) = -100.38402493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8708946E+01 (-0.3121976E+01)
number of electron 50.0000063 magnetization
augmentation part 2.1181390 magnetization
Broyden mixing:
rms(total) = 0.11674E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2810.32407262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61200659
PAW double counting = 3112.08767958 -3050.52033285
entropy T*S EENTRO = 0.02565968
eigenvalues EBANDS = -631.53652260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66573251 eV
energy without entropy = -91.69139220 energy(sigma->0) = -91.67428574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8608636E+00 (-0.1770840E+00)
number of electron 50.0000060 magnetization
augmentation part 2.0360531 magnetization
Broyden mixing:
rms(total) = 0.48313E+00 rms(broyden)= 0.48305E+00
rms(prec ) = 0.59433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
1.1202 1.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2837.05618678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71203710
PAW double counting = 4731.27445495 -4669.82432150
entropy T*S EENTRO = 0.02572229
eigenvalues EBANDS = -605.92642463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80486887 eV
energy without entropy = -90.83059116 energy(sigma->0) = -90.81344297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4145955E+00 (-0.5498121E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0551951 magnetization
Broyden mixing:
rms(total) = 0.17137E+00 rms(broyden)= 0.17135E+00
rms(prec ) = 0.23678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
2.1801 1.0869 1.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2853.42373044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00922281
PAW double counting = 5463.17622171 -5401.74166197
entropy T*S EENTRO = 0.02474142
eigenvalues EBANDS = -590.42491658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39027335 eV
energy without entropy = -90.41501478 energy(sigma->0) = -90.39852049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9348274E-01 (-0.1622468E-01)
number of electron 50.0000062 magnetization
augmentation part 2.0617429 magnetization
Broyden mixing:
rms(total) = 0.50041E-01 rms(broyden)= 0.50017E-01
rms(prec ) = 0.98269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
2.2502 0.9856 1.1763 1.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2869.18956675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99934227
PAW double counting = 5783.46072602 -5722.07891929
entropy T*S EENTRO = 0.02529572
eigenvalues EBANDS = -575.50351828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29679061 eV
energy without entropy = -90.32208633 energy(sigma->0) = -90.30522251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9527404E-02 (-0.4108967E-02)
number of electron 50.0000061 magnetization
augmentation part 2.0511178 magnetization
Broyden mixing:
rms(total) = 0.34621E-01 rms(broyden)= 0.34599E-01
rms(prec ) = 0.66506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
2.1596 1.7778 0.8867 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2876.22173950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29453845
PAW double counting = 5806.82344495 -5745.45661298
entropy T*S EENTRO = 0.02578778
eigenvalues EBANDS = -568.74253160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28726320 eV
energy without entropy = -90.31305098 energy(sigma->0) = -90.29585913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2039704E-02 (-0.5423393E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0509093 magnetization
Broyden mixing:
rms(total) = 0.18501E-01 rms(broyden)= 0.18470E-01
rms(prec ) = 0.46329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
2.3782 2.3782 0.9081 0.9081 1.0501 1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2878.80782311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33563827
PAW double counting = 5775.51949441 -5714.12624696
entropy T*S EENTRO = 0.02451274
eigenvalues EBANDS = -566.22472796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28930291 eV
energy without entropy = -90.31381565 energy(sigma->0) = -90.29747382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2351618E-02 (-0.3536584E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0523871 magnetization
Broyden mixing:
rms(total) = 0.11734E-01 rms(broyden)= 0.11708E-01
rms(prec ) = 0.28546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.5906 2.4376 1.1260 1.1260 0.9467 0.8118 0.8118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2882.08294410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42062492
PAW double counting = 5757.35219633 -5695.94259019
entropy T*S EENTRO = 0.02560903
eigenvalues EBANDS = -563.05440022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29165452 eV
energy without entropy = -90.31726355 energy(sigma->0) = -90.30019087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3253365E-02 (-0.1851529E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0533925 magnetization
Broyden mixing:
rms(total) = 0.93978E-02 rms(broyden)= 0.93950E-02
rms(prec ) = 0.19377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
3.5197 2.4654 1.9379 1.1410 1.1410 0.9892 0.7776 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2883.77471712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44640136
PAW double counting = 5745.44166623 -5684.02180574
entropy T*S EENTRO = 0.02512617
eigenvalues EBANDS = -561.40142849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29490789 eV
energy without entropy = -90.32003406 energy(sigma->0) = -90.30328328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4866840E-02 (-0.2124488E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0520565 magnetization
Broyden mixing:
rms(total) = 0.54996E-02 rms(broyden)= 0.54970E-02
rms(prec ) = 0.98807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
4.0305 2.5232 1.9998 1.1112 1.1112 0.9746 0.9746 0.7270 0.7270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2885.71265517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47547193
PAW double counting = 5742.53826856 -5681.11762166
entropy T*S EENTRO = 0.02516218
eigenvalues EBANDS = -559.49825026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29977473 eV
energy without entropy = -90.32493691 energy(sigma->0) = -90.30816212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1232937E-02 (-0.2087774E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0521058 magnetization
Broyden mixing:
rms(total) = 0.40716E-02 rms(broyden)= 0.40712E-02
rms(prec ) = 0.75411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
4.5538 2.6106 2.3577 1.2071 1.2071 1.2300 1.2300 0.9411 0.7627 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2885.81886331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46940613
PAW double counting = 5740.65142592 -5679.22927640
entropy T*S EENTRO = 0.02517880
eigenvalues EBANDS = -559.38872852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30100767 eV
energy without entropy = -90.32618647 energy(sigma->0) = -90.30940060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) :-0.2859430E-02 (-0.1003732E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0526133 magnetization
Broyden mixing:
rms(total) = 0.43549E-02 rms(broyden)= 0.43516E-02
rms(prec ) = 0.61554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
5.2314 2.6745 2.1985 1.4514 1.0811 1.0811 0.9871 0.9871 0.9592 0.7626
0.7626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2886.11790221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46696661
PAW double counting = 5741.31270319 -5679.89044298
entropy T*S EENTRO = 0.02520860
eigenvalues EBANDS = -559.09025001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30386710 eV
energy without entropy = -90.32907570 energy(sigma->0) = -90.31226996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3143486E-03 (-0.1159606E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0526222 magnetization
Broyden mixing:
rms(total) = 0.33168E-02 rms(broyden)= 0.33167E-02
rms(prec ) = 0.47444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6697
5.5081 2.8291 2.3401 1.6178 0.9732 0.9732 1.1429 1.1429 1.0738 0.9198
0.7578 0.7578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2886.10260152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46387370
PAW double counting = 5740.38941593 -5678.96717173
entropy T*S EENTRO = 0.02520249
eigenvalues EBANDS = -559.10275002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30418144 eV
energy without entropy = -90.32938393 energy(sigma->0) = -90.31258227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.6511407E-03 (-0.2287717E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0524694 magnetization
Broyden mixing:
rms(total) = 0.11921E-02 rms(broyden)= 0.11885E-02
rms(prec ) = 0.20584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7806
6.4423 3.0927 2.4797 1.7155 1.7155 1.0343 1.0343 1.1400 1.1400 0.9156
0.9156 0.7610 0.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2886.15992787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46427327
PAW double counting = 5742.63136128 -5681.20943397
entropy T*S EENTRO = 0.02520239
eigenvalues EBANDS = -559.04615738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30483259 eV
energy without entropy = -90.33003498 energy(sigma->0) = -90.31323338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.5950155E-03 (-0.9253323E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0522143 magnetization
Broyden mixing:
rms(total) = 0.13343E-02 rms(broyden)= 0.13336E-02
rms(prec ) = 0.17459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8030
6.9839 3.5155 2.5129 2.2116 0.9927 0.9927 1.1273 1.1273 1.2018 1.2018
0.9249 0.9249 0.7624 0.7624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2886.15441707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46301421
PAW double counting = 5742.69546811 -5681.27378928
entropy T*S EENTRO = 0.02519004
eigenvalues EBANDS = -559.05074332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30542760 eV
energy without entropy = -90.33061764 energy(sigma->0) = -90.31382428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1193327E-03 (-0.9544146E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0523055 magnetization
Broyden mixing:
rms(total) = 0.87796E-03 rms(broyden)= 0.87792E-03
rms(prec ) = 0.11613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
7.3771 4.0208 2.5267 2.3903 1.4570 1.4570 1.0702 1.0702 1.1407 1.1407
0.7614 0.7614 0.9768 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2886.12107759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46084662
PAW double counting = 5741.93312310 -5680.51092515
entropy T*S EENTRO = 0.02519514
eigenvalues EBANDS = -559.08255877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30554693 eV
energy without entropy = -90.33074207 energy(sigma->0) = -90.31394531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.1125374E-03 (-0.3146328E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0524484 magnetization
Broyden mixing:
rms(total) = 0.54987E-03 rms(broyden)= 0.54907E-03
rms(prec ) = 0.71027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
7.5282 4.4448 2.6541 2.4864 1.6446 1.0696 1.0696 1.3656 1.1594 1.1594
0.9527 0.8915 0.7617 0.7617 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2886.09896265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45993409
PAW double counting = 5741.16175234 -5679.73929630
entropy T*S EENTRO = 0.02519856
eigenvalues EBANDS = -559.10413522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30565947 eV
energy without entropy = -90.33085803 energy(sigma->0) = -90.31405899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3126198E-04 (-0.4838768E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0523922 magnetization
Broyden mixing:
rms(total) = 0.34117E-03 rms(broyden)= 0.34106E-03
rms(prec ) = 0.41676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
7.6902 4.6629 2.6929 2.5776 2.0743 1.0732 1.0732 1.1000 1.1000 1.0935
1.0935 1.1897 0.7616 0.7616 0.9940 0.9940 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2886.11268841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46088045
PAW double counting = 5741.29052293 -5679.86826469
entropy T*S EENTRO = 0.02519215
eigenvalues EBANDS = -559.09118287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30569073 eV
energy without entropy = -90.33088289 energy(sigma->0) = -90.31408812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1297241E-04 (-0.3931176E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0523654 magnetization
Broyden mixing:
rms(total) = 0.34852E-03 rms(broyden)= 0.34839E-03
rms(prec ) = 0.44271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
7.7412 4.7907 2.8689 2.4763 2.1760 1.0885 1.0885 1.3403 1.3403 1.1772
1.1772 0.9459 0.9459 1.0067 0.8903 0.8903 0.7608 0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2886.11704196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46120022
PAW double counting = 5741.32688647 -5679.90470292
entropy T*S EENTRO = 0.02519117
eigenvalues EBANDS = -559.08708640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30570371 eV
energy without entropy = -90.33089488 energy(sigma->0) = -90.31410076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3328418E-05 (-0.9392816E-07)
number of electron 50.0000062 magnetization
augmentation part 2.0523654 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.35469851
-Hartree energ DENC = -2886.12057746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46137597
PAW double counting = 5741.46988444 -5680.04776641
entropy T*S EENTRO = 0.02519170
eigenvalues EBANDS = -559.08366497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30570703 eV
energy without entropy = -90.33089873 energy(sigma->0) = -90.31410427
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6531 2 -79.6308 3 -79.5570 4 -79.5068 5 -93.0770
6 -93.0185 7 -92.9702 8 -92.6286 9 -39.6021 10 -39.5767
11 -39.5651 12 -39.5758 13 -39.5114 14 -39.4170 15 -39.6014
16 -39.5986 17 -39.6219 18 -43.9946
E-fermi : -5.6806 XC(G=0): -2.6645 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1488 2.00000
2 -23.9399 2.00000
3 -23.5912 2.00000
4 -23.2672 2.00000
5 -14.0921 2.00000
6 -13.3924 2.00000
7 -12.5038 2.00000
8 -11.4453 2.00000
9 -10.4267 2.00000
10 -9.8470 2.00000
11 -9.3381 2.00000
12 -9.2936 2.00000
13 -8.7926 2.00000
14 -8.6861 2.00000
15 -8.3778 2.00000
16 -8.0640 2.00000
17 -7.8311 2.00000
18 -7.2606 2.00000
19 -7.1700 2.00000
20 -7.0940 2.00000
21 -6.6854 2.00000
22 -6.3942 2.00001
23 -6.1794 2.00238
24 -5.8799 2.04960
25 -5.8285 1.94592
26 -0.0730 0.00000
27 0.2006 0.00000
28 0.4814 0.00000
29 0.6518 0.00000
30 0.9707 0.00000
31 1.1545 0.00000
32 1.4061 0.00000
33 1.5079 0.00000
34 1.6096 0.00000
35 1.8197 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1494 2.00000
2 -23.9403 2.00000
3 -23.5916 2.00000
4 -23.2677 2.00000
5 -14.0923 2.00000
6 -13.3926 2.00000
7 -12.5041 2.00000
8 -11.4463 2.00000
9 -10.4253 2.00000
10 -9.8479 2.00000
11 -9.3400 2.00000
12 -9.2949 2.00000
13 -8.7925 2.00000
14 -8.6846 2.00000
15 -8.3783 2.00000
16 -8.0653 2.00000
17 -7.8319 2.00000
18 -7.2602 2.00000
19 -7.1701 2.00000
20 -7.0961 2.00000
21 -6.6866 2.00000
22 -6.3964 2.00001
23 -6.1804 2.00232
24 -5.8769 2.04627
25 -5.8338 1.96175
26 0.1237 0.00000
27 0.2490 0.00000
28 0.4792 0.00000
29 0.5657 0.00000
30 0.9022 0.00000
31 1.0101 0.00000
32 1.3425 0.00000
33 1.4353 0.00000
34 1.6467 0.00000
35 1.6984 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1492 2.00000
2 -23.9403 2.00000
3 -23.5917 2.00000
4 -23.2678 2.00000
5 -14.0918 2.00000
6 -13.3927 2.00000
7 -12.5055 2.00000
8 -11.4462 2.00000
9 -10.4221 2.00000
10 -9.8497 2.00000
11 -9.3443 2.00000
12 -9.2937 2.00000
13 -8.7919 2.00000
14 -8.6803 2.00000
15 -8.3800 2.00000
16 -8.0658 2.00000
17 -7.8360 2.00000
18 -7.2562 2.00000
19 -7.1737 2.00000
20 -7.0952 2.00000
21 -6.6859 2.00000
22 -6.3909 2.00001
23 -6.1836 2.00216
24 -5.8810 2.05067
25 -5.8256 1.93666
26 0.0041 0.00000
27 0.2627 0.00000
28 0.4798 0.00000
29 0.6984 0.00000
30 0.8809 0.00000
31 1.0376 0.00000
32 1.1269 0.00000
33 1.5797 0.00000
34 1.7315 0.00000
35 1.7599 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1494 2.00000
2 -23.9403 2.00000
3 -23.5916 2.00000
4 -23.2677 2.00000
5 -14.0923 2.00000
6 -13.3926 2.00000
7 -12.5042 2.00000
8 -11.4460 2.00000
9 -10.4267 2.00000
10 -9.8476 2.00000
11 -9.3383 2.00000
12 -9.2944 2.00000
13 -8.7927 2.00000
14 -8.6863 2.00000
15 -8.3781 2.00000
16 -8.0655 2.00000
17 -7.8315 2.00000
18 -7.2609 2.00000
19 -7.1703 2.00000
20 -7.0953 2.00000
21 -6.6863 2.00000
22 -6.3946 2.00001
23 -6.1803 2.00233
24 -5.8801 2.04977
25 -5.8299 1.95040
26 -0.0198 0.00000
27 0.2271 0.00000
28 0.5473 0.00000
29 0.6905 0.00000
30 0.7218 0.00000
31 1.2462 0.00000
32 1.3533 0.00000
33 1.4381 0.00000
34 1.5958 0.00000
35 1.6613 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1492 2.00000
2 -23.9402 2.00000
3 -23.5917 2.00000
4 -23.2678 2.00000
5 -14.0918 2.00000
6 -13.3927 2.00000
7 -12.5054 2.00000
8 -11.4463 2.00000
9 -10.4203 2.00000
10 -9.8502 2.00000
11 -9.3454 2.00000
12 -9.2948 2.00000
13 -8.7913 2.00000
14 -8.6782 2.00000
15 -8.3801 2.00000
16 -8.0665 2.00000
17 -7.8363 2.00000
18 -7.2553 2.00000
19 -7.1732 2.00000
20 -7.0967 2.00000
21 -6.6864 2.00000
22 -6.3925 2.00001
23 -6.1838 2.00215
24 -5.8773 2.04666
25 -5.8297 1.94977
26 0.1896 0.00000
27 0.3210 0.00000
28 0.5283 0.00000
29 0.5673 0.00000
30 0.8302 0.00000
31 1.0257 0.00000
32 1.1940 0.00000
33 1.3773 0.00000
34 1.4330 0.00000
35 1.7221 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1492 2.00000
2 -23.9404 2.00000
3 -23.5916 2.00000
4 -23.2678 2.00000
5 -14.0918 2.00000
6 -13.3926 2.00000
7 -12.5055 2.00000
8 -11.4461 2.00000
9 -10.4217 2.00000
10 -9.8500 2.00000
11 -9.3439 2.00000
12 -9.2942 2.00000
13 -8.7916 2.00000
14 -8.6799 2.00000
15 -8.3798 2.00000
16 -8.0667 2.00000
17 -7.8359 2.00000
18 -7.2560 2.00000
19 -7.1730 2.00000
20 -7.0956 2.00000
21 -6.6857 2.00000
22 -6.3906 2.00001
23 -6.1840 2.00214
24 -5.8808 2.05050
25 -5.8263 1.93894
26 0.0234 0.00000
27 0.3166 0.00000
28 0.5062 0.00000
29 0.7016 0.00000
30 0.8505 0.00000
31 0.9884 0.00000
32 1.2960 0.00000
33 1.4317 0.00000
34 1.5332 0.00000
35 1.6317 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1495 2.00000
2 -23.9403 2.00000
3 -23.5914 2.00000
4 -23.2678 2.00000
5 -14.0923 2.00000
6 -13.3926 2.00000
7 -12.5042 2.00000
8 -11.4462 2.00000
9 -10.4249 2.00000
10 -9.8481 2.00000
11 -9.3397 2.00000
12 -9.2955 2.00000
13 -8.7921 2.00000
14 -8.6842 2.00000
15 -8.3782 2.00000
16 -8.0662 2.00000
17 -7.8317 2.00000
18 -7.2597 2.00000
19 -7.1698 2.00000
20 -7.0966 2.00000
21 -6.6866 2.00000
22 -6.3960 2.00001
23 -6.1805 2.00232
24 -5.8763 2.04556
25 -5.8344 1.96344
26 0.1171 0.00000
27 0.2813 0.00000
28 0.5540 0.00000
29 0.6739 0.00000
30 0.9429 0.00000
31 0.9537 0.00000
32 1.2299 0.00000
33 1.3582 0.00000
34 1.5095 0.00000
35 1.6399 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1488 2.00000
2 -23.9400 2.00000
3 -23.5912 2.00000
4 -23.2674 2.00000
5 -14.0917 2.00000
6 -13.3925 2.00000
7 -12.5053 2.00000
8 -11.4460 2.00000
9 -10.4198 2.00000
10 -9.8501 2.00000
11 -9.3450 2.00000
12 -9.2949 2.00000
13 -8.7906 2.00000
14 -8.6777 2.00000
15 -8.3794 2.00000
16 -8.0670 2.00000
17 -7.8358 2.00000
18 -7.2544 2.00000
19 -7.1720 2.00000
20 -7.0964 2.00000
21 -6.6857 2.00000
22 -6.3915 2.00001
23 -6.1837 2.00216
24 -5.8765 2.04576
25 -5.8299 1.95033
26 0.1717 0.00000
27 0.3634 0.00000
28 0.5765 0.00000
29 0.6003 0.00000
30 0.8823 0.00000
31 1.0648 0.00000
32 1.1605 0.00000
33 1.3374 0.00000
34 1.4947 0.00000
35 1.6353 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
13.676 -16.757 -0.032 -0.019 0.005 0.040 0.024 -0.006
-16.757 20.561 0.041 0.024 -0.006 -0.052 -0.030 0.007
-0.032 0.041 -10.246 0.020 -0.054 12.656 -0.027 0.072
-0.019 0.024 0.020 -10.240 0.058 -0.027 12.647 -0.078
0.005 -0.006 -0.054 0.058 -10.334 0.072 -0.078 12.773
0.040 -0.052 12.656 -0.027 0.072 -15.551 0.037 -0.096
0.024 -0.030 -0.027 12.647 -0.078 0.037 -15.539 0.104
-0.006 0.007 0.072 -0.078 12.773 -0.096 0.104 -15.708
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.112 0.063 -0.015 0.045 0.026 -0.006
0.579 0.140 0.104 0.061 -0.015 0.020 0.012 -0.003
0.112 0.104 2.285 -0.045 0.109 0.289 -0.028 0.073
0.063 0.061 -0.045 2.281 -0.116 -0.028 0.282 -0.080
-0.015 -0.015 0.109 -0.116 2.466 0.073 -0.080 0.410
0.045 0.020 0.289 -0.028 0.073 0.041 -0.008 0.021
0.026 0.012 -0.028 0.282 -0.080 -0.008 0.040 -0.022
-0.006 -0.003 0.073 -0.080 0.410 0.021 -0.022 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 210.91725 1026.08831 -324.65296 -39.36090 -151.56684 -590.58916
Hartree 957.51363 1424.03830 504.56472 -17.72633 -95.13945 -429.40500
E(xc) -204.37039 -203.42033 -204.51723 -0.10923 -0.16966 -0.34191
Local -1756.49192 -2993.20724 -773.93308 46.93485 238.80369 1008.92006
n-local 16.01101 15.66927 16.29449 -0.54323 -0.12791 0.58048
augment 7.87921 6.12650 8.06300 0.72004 0.39162 0.32465
Kinetic 757.85701 714.60423 763.67162 9.88309 7.45730 10.29675
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1511401 -2.5678993 -2.9763740 -0.2016998 -0.3512623 -0.2141362
in kB -5.0486853 -4.1142300 -4.7686790 -0.3231589 -0.5627845 -0.3430842
external PRESSURE = -4.6438648 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.460E+02 0.164E+03 0.639E+02 0.478E+02 -.177E+03 -.716E+02 -.193E+01 0.131E+02 0.785E+01 0.393E-03 -.127E-02 -.518E-03
-.514E+02 -.606E+02 0.790E+02 0.377E+02 0.602E+02 -.801E+02 0.137E+02 0.599E+00 0.102E+01 0.601E-03 -.623E-04 0.316E-03
0.669E+02 0.827E+02 -.164E+03 -.653E+02 -.899E+02 0.179E+03 -.173E+01 0.720E+01 -.157E+02 0.107E-04 -.150E-03 -.869E-06
0.613E+02 -.119E+03 0.701E+02 -.353E+02 0.100E+03 -.908E+02 -.259E+02 0.182E+02 0.209E+02 0.688E-03 -.440E-03 -.267E-03
0.876E+02 0.152E+03 0.436E+01 -.899E+02 -.155E+03 -.485E+01 0.233E+01 0.294E+01 0.535E+00 0.793E-03 -.142E-03 -.504E-03
-.158E+03 0.686E+02 0.386E+02 0.162E+03 -.694E+02 -.392E+02 -.375E+01 0.513E+00 0.640E+00 -.253E-03 -.212E-02 0.432E-03
0.764E+02 -.712E+02 -.153E+03 -.773E+02 0.736E+02 0.155E+03 0.878E+00 -.245E+01 -.213E+01 0.141E-03 0.189E-03 -.520E-03
-.515E+02 -.145E+03 0.457E+02 0.518E+02 0.148E+03 -.465E+02 -.295E+00 -.363E+01 0.880E+00 0.124E-03 0.155E-02 -.109E-03
0.277E+01 0.446E+02 -.245E+02 -.241E+01 -.472E+02 0.261E+02 -.353E+00 0.265E+01 -.168E+01 0.405E-04 -.239E-04 -.548E-04
0.401E+02 0.202E+02 0.307E+02 -.424E+02 -.205E+02 -.328E+02 0.229E+01 0.252E+00 0.215E+01 0.741E-04 -.406E-04 -.859E-05
-.284E+02 0.227E+02 0.411E+02 0.296E+02 -.239E+02 -.438E+02 -.116E+01 0.124E+01 0.270E+01 -.201E-04 -.176E-03 0.628E-04
-.433E+02 0.887E+01 -.274E+02 0.455E+02 -.897E+01 0.298E+02 -.217E+01 0.891E-01 -.226E+01 -.113E-04 -.138E-03 -.160E-04
0.439E+02 -.849E+01 -.256E+02 -.466E+02 0.864E+01 0.265E+02 0.292E+01 -.199E+00 -.916E+00 -.251E-04 -.231E-04 0.638E-05
-.177E+02 -.219E+02 -.439E+02 0.196E+02 0.229E+02 0.460E+02 -.202E+01 -.108E+01 -.215E+01 0.202E-04 0.286E-04 -.800E-05
0.180E+02 -.353E+02 0.742E+01 -.208E+02 0.368E+02 -.683E+01 0.279E+01 -.140E+01 -.563E+00 0.237E-04 0.126E-03 0.250E-04
-.157E+02 -.190E+02 0.394E+02 0.167E+02 0.196E+02 -.425E+02 -.888E+00 -.577E+00 0.295E+01 0.273E-05 0.144E-03 0.128E-04
-.320E+02 -.252E+02 -.176E+02 0.341E+02 0.262E+02 0.196E+02 -.219E+01 -.102E+01 -.190E+01 -.667E-04 0.977E-04 -.462E-04
0.596E+02 -.882E+02 0.217E+02 -.642E+02 0.954E+02 -.235E+02 0.445E+01 -.701E+01 0.172E+01 0.347E-03 -.419E-03 0.879E-04
-----------------------------------------------------------------------------------------------
0.131E+02 -.295E+02 -.140E+02 0.284E-13 0.568E-13 -.249E-13 -.130E+02 0.295E+02 0.140E+02 0.288E-02 -.288E-02 -.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65279 2.56546 4.87991 -0.091761 0.000366 0.117706
5.48926 5.02841 4.20159 -0.054527 0.185247 -0.058056
2.90548 3.48556 6.77000 -0.056894 0.067846 -0.015808
2.68779 5.84762 5.59972 0.045383 -0.261071 0.249937
3.25538 2.29054 5.69807 -0.006855 0.102145 0.047321
5.93186 3.48940 4.44994 0.168727 -0.278213 0.015692
2.48605 5.05533 7.04636 0.053887 -0.106832 -0.151349
5.70290 6.64429 3.99629 0.016968 -0.011938 0.036394
3.41916 1.03646 6.48612 0.000548 0.038961 -0.038629
2.16640 2.16677 4.68792 -0.006131 0.001779 0.028923
6.47343 2.91599 3.19274 0.013881 -0.028929 -0.088026
6.96174 3.44826 5.52620 -0.007447 -0.011668 0.070564
1.05526 5.15772 7.49650 0.207774 -0.056528 -0.021061
3.43706 5.57232 8.07522 -0.118033 -0.018248 -0.030733
4.41306 7.32536 4.24988 -0.019536 0.131247 0.026898
6.12802 6.91375 2.60028 0.072346 0.012282 -0.161978
6.76627 7.13982 4.92234 -0.039763 0.010872 0.027701
2.16895 6.64212 5.43151 -0.178567 0.222681 -0.055497
-----------------------------------------------------------------------------------
total drift: 0.022465 -0.003536 0.010264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3057070338 eV
energy without entropy= -90.3308987327 energy(sigma->0) = -90.31410427
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.980 0.004 4.218
2 1.231 2.989 0.004 4.224
3 1.234 2.975 0.005 4.213
4 1.245 2.951 0.011 4.206
5 0.669 0.951 0.307 1.927
6 0.669 0.967 0.322 1.958
7 0.672 0.950 0.293 1.915
8 0.687 0.983 0.206 1.877
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.16 15.76 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.718
User time (sec): 161.474
System time (sec): 1.244
Elapsed time (sec): 162.974
Maximum memory used (kb): 890828.
Average memory used (kb): N/A
Minor page faults: 179511
Major page faults: 0
Voluntary context switches: 4298