iterations/neb0_image02_iter150_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 03:28:59
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 0.248 0.488- 6 1.64 5 1.64
2 0.529 0.483 0.371- 6 1.64 8 1.65
3 0.321 0.365 0.687- 5 1.64 7 1.65
4 0.269 0.620 0.601- 18 0.97 7 1.65
5 0.329 0.240 0.580- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.587 0.341 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.510 0.724- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.548 0.647 0.365- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.112 0.656- 5 1.49
10 0.211 0.243 0.488- 5 1.49
11 0.651 0.267 0.320- 6 1.48
12 0.684 0.370 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.49
14 0.322 0.557 0.847- 7 1.49
15 0.417 0.706 0.328- 8 1.49
16 0.653 0.684 0.266- 8 1.49
17 0.588 0.701 0.500- 8 1.50
18 0.341 0.686 0.602- 4 0.97
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)
0.464774320 0.248292800 0.487875920
0.529303180 0.482908510 0.371371790
0.321331100 0.364535300 0.686565650
0.269446630 0.619758080 0.600681530
0.328656660 0.239817080 0.579732410
0.586858240 0.341110330 0.430359090
0.253244270 0.510100280 0.723517820
0.547909040 0.646698660 0.365357520
0.335011230 0.112238120 0.656145370
0.210941820 0.243397170 0.487906980
0.651197590 0.266555310 0.319829570
0.684381480 0.370449160 0.538931400
0.106770660 0.492161070 0.741371990
0.322292290 0.557257530 0.846504930
0.416578600 0.706016930 0.327657730
0.652883830 0.684144850 0.265759650
0.587529790 0.701422660 0.499582960
0.340975370 0.685654120 0.601905810
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)
0.46477432 0.24829280 0.48787592
0.52930318 0.48290851 0.37137179
0.32133110 0.36453530 0.68656565
0.26944663 0.61975808 0.60068153
0.32865666 0.23981708 0.57973241
0.58685824 0.34111033 0.43035909
0.25324427 0.51010028 0.72351782
0.54790904 0.64669866 0.36535752
0.33501123 0.11223812 0.65614537
0.21094182 0.24339717 0.48790698
0.65119759 0.26655531 0.31982957
0.68438148 0.37044916 0.53893140
0.10677066 0.49216107 0.74137199
0.32229229 0.55725753 0.84650493
0.41657860 0.70601693 0.32765773
0.65288383 0.68414485 0.26575965
0.58752979 0.70142266 0.49958296
0.34097537 0.68565412 0.60190581
position of ions in cartesian coordinates (Angst):
4.64774320 2.48292800 4.87875920
5.29303180 4.82908510 3.71371790
3.21331100 3.64535300 6.86565650
2.69446630 6.19758080 6.00681530
3.28656660 2.39817080 5.79732410
5.86858240 3.41110330 4.30359090
2.53244270 5.10100280 7.23517820
5.47909040 6.46698660 3.65357520
3.35011230 1.12238120 6.56145370
2.10941820 2.43397170 4.87906980
6.51197590 2.66555310 3.19829570
6.84381480 3.70449160 5.38931400
1.06770660 4.92161070 7.41371990
3.22292290 5.57257530 8.46504930
4.16578600 7.06016930 3.27657730
6.52883830 6.84144850 2.65759650
5.87529790 7.01422660 4.99582960
3.40975370 6.85654120 6.01905810
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4071 (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) : 0.3635468E+03 (-0.1432625E+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 = 865.29565834
-Hartree energ DENC = -2660.48432929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81344127
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00385231
eigenvalues EBANDS = -273.80666730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.54677331 eV
energy without entropy = 363.54292101 energy(sigma->0) = 363.54548921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3608472E+03 (-0.3478665E+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 = 865.29565834
-Hartree energ DENC = -2660.48432929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81344127
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00934693
eigenvalues EBANDS = -634.65935721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.69957803 eV
energy without entropy = 2.69023110 energy(sigma->0) = 2.69646239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9824041E+02 (-0.9790547E+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 = 865.29565834
-Hartree energ DENC = -2660.48432929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81344127
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02079776
eigenvalues EBANDS = -732.91122015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54083408 eV
energy without entropy = -95.56163185 energy(sigma->0) = -95.54776667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4646299E+01 (-0.4634761E+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 = 865.29565834
-Hartree energ DENC = -2660.48432929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81344127
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02684682
eigenvalues EBANDS = -737.56356786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18713273 eV
energy without entropy = -100.21397956 energy(sigma->0) = -100.19608167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9128256E-01 (-0.9125064E-01)
number of electron 50.0000132 magnetization
augmentation part 2.6694920 magnetization
Broyden mixing:
rms(total) = 0.22166E+01 rms(broyden)= 0.22157E+01
rms(prec ) = 0.27278E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2660.48432929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81344127
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02640815
eigenvalues EBANDS = -737.65441175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27841529 eV
energy without entropy = -100.30482344 energy(sigma->0) = -100.28721801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8606165E+01 (-0.3093539E+01)
number of electron 50.0000111 magnetization
augmentation part 2.1062459 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2763.38156772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56996748
PAW double counting = 3098.09092181 -3036.50020677
entropy T*S EENTRO = 0.02270071
eigenvalues EBANDS = -631.40487530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67225026 eV
energy without entropy = -91.69495097 energy(sigma->0) = -91.67981716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8120873E+00 (-0.1836461E+00)
number of electron 50.0000108 magnetization
augmentation part 2.0190453 magnetization
Broyden mixing:
rms(total) = 0.48408E+00 rms(broyden)= 0.48402E+00
rms(prec ) = 0.59073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.1436 1.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2789.40698330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64809805
PAW double counting = 4713.42525359 -4651.94075264
entropy T*S EENTRO = 0.02108435
eigenvalues EBANDS = -606.53767253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86016293 eV
energy without entropy = -90.88124728 energy(sigma->0) = -90.86719105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3813537E+00 (-0.5613143E-01)
number of electron 50.0000109 magnetization
augmentation part 2.0430476 magnetization
Broyden mixing:
rms(total) = 0.16862E+00 rms(broyden)= 0.16861E+00
rms(prec ) = 0.22991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2018 1.0992 1.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2804.23588409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87639207
PAW double counting = 5419.19122950 -5357.70613919
entropy T*S EENTRO = 0.02016043
eigenvalues EBANDS = -592.55537749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47880923 eV
energy without entropy = -90.49896966 energy(sigma->0) = -90.48552938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8674740E-01 (-0.1366309E-01)
number of electron 50.0000109 magnetization
augmentation part 2.0461150 magnetization
Broyden mixing:
rms(total) = 0.43141E-01 rms(broyden)= 0.43118E-01
rms(prec ) = 0.85943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
2.3797 1.1055 1.1055 1.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2820.34541200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91399555
PAW double counting = 5728.13940374 -5666.71145863
entropy T*S EENTRO = 0.01974701
eigenvalues EBANDS = -577.33914704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39206183 eV
energy without entropy = -90.41180884 energy(sigma->0) = -90.39864417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5814033E-02 (-0.4941733E-02)
number of electron 50.0000109 magnetization
augmentation part 2.0350145 magnetization
Broyden mixing:
rms(total) = 0.32911E-01 rms(broyden)= 0.32897E-01
rms(prec ) = 0.55115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
2.2541 2.2541 0.9114 1.1154 1.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2829.21049684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28784099
PAW double counting = 5764.79054716 -5703.37706263
entropy T*S EENTRO = 0.01927466
eigenvalues EBANDS = -568.82716068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38624780 eV
energy without entropy = -90.40552245 energy(sigma->0) = -90.39267268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3400170E-02 (-0.7280955E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0374030 magnetization
Broyden mixing:
rms(total) = 0.13936E-01 rms(broyden)= 0.13935E-01
rms(prec ) = 0.33029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
2.6730 1.9349 1.0531 1.1430 1.2315 1.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2829.95039065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22729488
PAW double counting = 5711.75993158 -5650.31341856
entropy T*S EENTRO = 0.01927405
eigenvalues EBANDS = -568.06314880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38964797 eV
energy without entropy = -90.40892202 energy(sigma->0) = -90.39607265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3305444E-02 (-0.7849623E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0420227 magnetization
Broyden mixing:
rms(total) = 0.13812E-01 rms(broyden)= 0.13800E-01
rms(prec ) = 0.24276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.6343 2.6343 0.9630 1.1372 1.1372 1.0660 1.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2832.43685750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29936429
PAW double counting = 5709.77309696 -5648.31240606
entropy T*S EENTRO = 0.01912302
eigenvalues EBANDS = -565.66608366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39295341 eV
energy without entropy = -90.41207643 energy(sigma->0) = -90.39932775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.2553165E-02 (-0.1984162E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0404224 magnetization
Broyden mixing:
rms(total) = 0.83176E-02 rms(broyden)= 0.83158E-02
rms(prec ) = 0.15487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6436
3.3169 2.5662 2.0362 0.9252 1.0855 1.0855 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2833.34712916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28660391
PAW double counting = 5690.33725247 -5628.87433972
entropy T*S EENTRO = 0.01903823
eigenvalues EBANDS = -564.74774185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39550658 eV
energy without entropy = -90.41454481 energy(sigma->0) = -90.40185266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3109281E-02 (-0.1406402E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0389627 magnetization
Broyden mixing:
rms(total) = 0.66801E-02 rms(broyden)= 0.66773E-02
rms(prec ) = 0.10129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
4.3078 2.4175 2.4175 1.1365 1.1365 1.0578 0.8937 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2834.86209978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32668395
PAW double counting = 5701.57527361 -5640.11327362
entropy T*S EENTRO = 0.01891609
eigenvalues EBANDS = -563.27492565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39861586 eV
energy without entropy = -90.41753195 energy(sigma->0) = -90.40492122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2066624E-02 (-0.3894904E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0379244 magnetization
Broyden mixing:
rms(total) = 0.51514E-02 rms(broyden)= 0.51504E-02
rms(prec ) = 0.74384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
5.1271 2.6703 2.3659 1.4432 1.0498 1.0498 1.0687 1.0687 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2835.40723569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34171213
PAW double counting = 5706.41975494 -5644.96040733
entropy T*S EENTRO = 0.01888767
eigenvalues EBANDS = -562.74420374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40068248 eV
energy without entropy = -90.41957015 energy(sigma->0) = -90.40697837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1466661E-02 (-0.9022982E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0401090 magnetization
Broyden mixing:
rms(total) = 0.35772E-02 rms(broyden)= 0.35720E-02
rms(prec ) = 0.49959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
5.9104 2.8946 2.6318 1.7785 1.0136 1.0136 1.1349 1.1349 1.1184 0.9411
0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2835.30345374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32412503
PAW double counting = 5699.85092520 -5638.38648183
entropy T*S EENTRO = 0.01890797
eigenvalues EBANDS = -562.83698130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40214914 eV
energy without entropy = -90.42105711 energy(sigma->0) = -90.40845180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8126638E-03 (-0.1492615E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0400311 magnetization
Broyden mixing:
rms(total) = 0.25607E-02 rms(broyden)= 0.25604E-02
rms(prec ) = 0.32119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8647
6.4110 3.0492 2.4326 2.1997 1.0266 1.0266 1.1416 1.1416 1.0291 0.9228
0.9979 0.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2835.37800774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32443761
PAW double counting = 5702.17125480 -5640.70754427
entropy T*S EENTRO = 0.01890316
eigenvalues EBANDS = -562.76281491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40296181 eV
energy without entropy = -90.42186497 energy(sigma->0) = -90.40926286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2686704E-03 (-0.7405121E-05)
number of electron 50.0000109 magnetization
augmentation part 2.0398437 magnetization
Broyden mixing:
rms(total) = 0.10820E-02 rms(broyden)= 0.10811E-02
rms(prec ) = 0.14475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
6.9038 3.4116 2.4555 2.4555 1.6956 1.0423 1.0423 1.1898 1.1898 1.0542
1.0542 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2835.32297199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32076147
PAW double counting = 5702.40146881 -5640.93736045
entropy T*S EENTRO = 0.01888704
eigenvalues EBANDS = -562.81482490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40323048 eV
energy without entropy = -90.42211752 energy(sigma->0) = -90.40952616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1769496E-03 (-0.5054926E-05)
number of electron 50.0000109 magnetization
augmentation part 2.0392943 magnetization
Broyden mixing:
rms(total) = 0.78935E-03 rms(broyden)= 0.78832E-03
rms(prec ) = 0.10056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9339
7.2811 4.0222 2.6359 2.2444 1.6154 1.0431 1.0431 1.1670 1.1670 1.1061
1.1061 0.9501 0.8595 0.8331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2835.36437004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32373487
PAW double counting = 5704.74455948 -5643.28129679
entropy T*S EENTRO = 0.01886845
eigenvalues EBANDS = -562.77571293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40340743 eV
energy without entropy = -90.42227588 energy(sigma->0) = -90.40969691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1599560E-04 (-0.4666331E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0393458 magnetization
Broyden mixing:
rms(total) = 0.62548E-03 rms(broyden)= 0.62540E-03
rms(prec ) = 0.77733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
7.4818 4.0286 2.5948 2.0304 2.0304 1.2798 1.2798 1.0661 1.0661 1.1566
1.1566 0.9662 0.9230 0.8789 0.8789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2835.35297667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32300080
PAW double counting = 5704.28936226 -5642.82596304
entropy T*S EENTRO = 0.01887911
eigenvalues EBANDS = -562.78653542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40342342 eV
energy without entropy = -90.42230254 energy(sigma->0) = -90.40971646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3975457E-04 (-0.7114005E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0394080 magnetization
Broyden mixing:
rms(total) = 0.46345E-03 rms(broyden)= 0.46331E-03
rms(prec ) = 0.59618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
7.6895 4.3614 2.6269 2.6269 2.2576 1.5533 1.0479 1.0479 1.0524 1.0524
1.0813 1.0813 0.9482 0.9482 0.8700 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2835.34676943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32303881
PAW double counting = 5703.40467634 -5641.94135539
entropy T*S EENTRO = 0.01889072
eigenvalues EBANDS = -562.79275377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40346318 eV
energy without entropy = -90.42235390 energy(sigma->0) = -90.40976009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1536852E-04 (-0.3851518E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0394618 magnetization
Broyden mixing:
rms(total) = 0.22575E-03 rms(broyden)= 0.22563E-03
rms(prec ) = 0.28421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
7.7646 4.6853 2.8177 2.6980 2.1557 1.6884 1.0846 1.0846 1.0420 1.0420
1.1107 1.1107 0.9773 0.9773 0.8953 0.8953 0.7763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2835.33538025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32246960
PAW double counting = 5702.92451803 -5641.46105880
entropy T*S EENTRO = 0.01888635
eigenvalues EBANDS = -562.80372301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40347855 eV
energy without entropy = -90.42236490 energy(sigma->0) = -90.40977400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2571493E-05 (-0.2888801E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0394618 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.29565834
-Hartree energ DENC = -2835.33142155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32221331
PAW double counting = 5702.97187906 -5641.50831516
entropy T*S EENTRO = 0.01888037
eigenvalues EBANDS = -562.80752669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40348112 eV
energy without entropy = -90.42236149 energy(sigma->0) = -90.40977458
--------------------------------------------------------------------------------------------------------
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 -79.6876 2 -79.6795 3 -79.6410 4 -79.6410 5 -93.1233
6 -93.0769 7 -92.9922 8 -92.8283 9 -39.6788 10 -39.6124
11 -39.6271 12 -39.6245 13 -39.5884 14 -39.6466 15 -39.7336
16 -39.7711 17 -39.8065 18 -43.9560
E-fermi : -5.7839 XC(G=0): -2.6644 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1906 2.00000
2 -23.9941 2.00000
3 -23.6541 2.00000
4 -23.3359 2.00000
5 -14.0624 2.00000
6 -13.3708 2.00000
7 -12.6255 2.00000
8 -11.5916 2.00000
9 -10.5519 2.00000
10 -9.7581 2.00000
11 -9.4452 2.00000
12 -9.3071 2.00000
13 -8.9832 2.00000
14 -8.5964 2.00000
15 -8.4723 2.00000
16 -8.1803 2.00000
17 -7.9005 2.00000
18 -7.6390 2.00000
19 -7.1144 2.00000
20 -6.8402 2.00000
21 -6.7047 2.00000
22 -6.5319 2.00000
23 -6.4517 2.00002
24 -6.1490 2.02695
25 -5.9402 1.97033
26 -0.0459 0.00000
27 0.0768 0.00000
28 0.5335 0.00000
29 0.6076 0.00000
30 0.7028 0.00000
31 1.1186 0.00000
32 1.4048 0.00000
33 1.5269 0.00000
34 1.5527 0.00000
35 1.7157 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1911 2.00000
2 -23.9946 2.00000
3 -23.6546 2.00000
4 -23.3365 2.00000
5 -14.0627 2.00000
6 -13.3711 2.00000
7 -12.6260 2.00000
8 -11.5919 2.00000
9 -10.5515 2.00000
10 -9.7581 2.00000
11 -9.4479 2.00000
12 -9.3074 2.00000
13 -8.9829 2.00000
14 -8.5970 2.00000
15 -8.4722 2.00000
16 -8.1800 2.00000
17 -7.9014 2.00000
18 -7.6396 2.00000
19 -7.1172 2.00000
20 -6.8414 2.00000
21 -6.7057 2.00000
22 -6.5321 2.00000
23 -6.4544 2.00002
24 -6.1430 2.02923
25 -5.9462 1.98574
26 0.0350 0.00000
27 0.1095 0.00000
28 0.5340 0.00000
29 0.6512 0.00000
30 0.7497 0.00000
31 0.8893 0.00000
32 1.2677 0.00000
33 1.4443 0.00000
34 1.6665 0.00000
35 1.7264 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1911 2.00000
2 -23.9945 2.00000
3 -23.6546 2.00000
4 -23.3365 2.00000
5 -14.0622 2.00000
6 -13.3708 2.00000
7 -12.6275 2.00000
8 -11.5922 2.00000
9 -10.5491 2.00000
10 -9.7585 2.00000
11 -9.4460 2.00000
12 -9.3100 2.00000
13 -8.9831 2.00000
14 -8.5960 2.00000
15 -8.4744 2.00000
16 -8.1823 2.00000
17 -7.9030 2.00000
18 -7.6380 2.00000
19 -7.1144 2.00000
20 -6.8404 2.00000
21 -6.7047 2.00000
22 -6.5369 2.00000
23 -6.4499 2.00003
24 -6.1495 2.02676
25 -5.9361 1.95864
26 -0.0275 0.00000
27 0.1030 0.00000
28 0.5092 0.00000
29 0.6202 0.00000
30 0.9012 0.00000
31 0.9997 0.00000
32 1.0690 0.00000
33 1.4792 0.00000
34 1.6051 0.00000
35 1.6607 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1910 2.00000
2 -23.9946 2.00000
3 -23.6545 2.00000
4 -23.3364 2.00000
5 -14.0627 2.00000
6 -13.3709 2.00000
7 -12.6260 2.00000
8 -11.5923 2.00000
9 -10.5518 2.00000
10 -9.7588 2.00000
11 -9.4460 2.00000
12 -9.3081 2.00000
13 -8.9829 2.00000
14 -8.5963 2.00000
15 -8.4727 2.00000
16 -8.1812 2.00000
17 -7.9015 2.00000
18 -7.6397 2.00000
19 -7.1165 2.00000
20 -6.8383 2.00000
21 -6.7053 2.00000
22 -6.5323 2.00000
23 -6.4540 2.00002
24 -6.1498 2.02664
25 -5.9412 1.97295
26 0.0263 0.00000
27 0.1162 0.00000
28 0.5063 0.00000
29 0.6227 0.00000
30 0.7328 0.00000
31 1.0139 0.00000
32 1.1998 0.00000
33 1.4633 0.00000
34 1.5982 0.00000
35 1.6589 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1911 2.00000
2 -23.9945 2.00000
3 -23.6546 2.00000
4 -23.3364 2.00000
5 -14.0622 2.00000
6 -13.3708 2.00000
7 -12.6275 2.00000
8 -11.5920 2.00000
9 -10.5484 2.00000
10 -9.7580 2.00000
11 -9.4482 2.00000
12 -9.3097 2.00000
13 -8.9823 2.00000
14 -8.5960 2.00000
15 -8.4741 2.00000
16 -8.1817 2.00000
17 -7.9033 2.00000
18 -7.6377 2.00000
19 -7.1164 2.00000
20 -6.8409 2.00000
21 -6.7045 2.00000
22 -6.5364 2.00000
23 -6.4519 2.00002
24 -6.1427 2.02934
25 -5.9411 1.97277
26 0.0343 0.00000
27 0.1235 0.00000
28 0.5618 0.00000
29 0.6823 0.00000
30 0.8111 0.00000
31 0.9932 0.00000
32 1.1667 0.00000
33 1.3008 0.00000
34 1.4939 0.00000
35 1.6445 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1911 2.00000
2 -23.9945 2.00000
3 -23.6545 2.00000
4 -23.3365 2.00000
5 -14.0623 2.00000
6 -13.3707 2.00000
7 -12.6276 2.00000
8 -11.5924 2.00000
9 -10.5486 2.00000
10 -9.7587 2.00000
11 -9.4463 2.00000
12 -9.3105 2.00000
13 -8.9822 2.00000
14 -8.5955 2.00000
15 -8.4745 2.00000
16 -8.1827 2.00000
17 -7.9035 2.00000
18 -7.6378 2.00000
19 -7.1157 2.00000
20 -6.8380 2.00000
21 -6.7041 2.00000
22 -6.5367 2.00000
23 -6.4518 2.00002
24 -6.1498 2.02665
25 -5.9361 1.95863
26 0.0129 0.00000
27 0.1427 0.00000
28 0.5281 0.00000
29 0.6590 0.00000
30 0.8173 0.00000
31 1.0273 0.00000
32 1.1409 0.00000
33 1.3040 0.00000
34 1.5179 0.00000
35 1.6596 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1910 2.00000
2 -23.9945 2.00000
3 -23.6545 2.00000
4 -23.3366 2.00000
5 -14.0627 2.00000
6 -13.3709 2.00000
7 -12.6261 2.00000
8 -11.5921 2.00000
9 -10.5511 2.00000
10 -9.7584 2.00000
11 -9.4481 2.00000
12 -9.3077 2.00000
13 -8.9821 2.00000
14 -8.5961 2.00000
15 -8.4721 2.00000
16 -8.1805 2.00000
17 -7.9017 2.00000
18 -7.6398 2.00000
19 -7.1185 2.00000
20 -6.8389 2.00000
21 -6.7053 2.00000
22 -6.5323 2.00000
23 -6.4559 2.00002
24 -6.1431 2.02920
25 -5.9460 1.98524
26 0.0600 0.00000
27 0.1646 0.00000
28 0.5775 0.00000
29 0.6471 0.00000
30 0.7885 0.00000
31 0.9709 0.00000
32 1.2292 0.00000
33 1.3138 0.00000
34 1.4449 0.00000
35 1.6679 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1906 2.00000
2 -23.9942 2.00000
3 -23.6542 2.00000
4 -23.3361 2.00000
5 -14.0621 2.00000
6 -13.3705 2.00000
7 -12.6274 2.00000
8 -11.5919 2.00000
9 -10.5477 2.00000
10 -9.7580 2.00000
11 -9.4481 2.00000
12 -9.3099 2.00000
13 -8.9811 2.00000
14 -8.5949 2.00000
15 -8.4736 2.00000
16 -8.1816 2.00000
17 -7.9033 2.00000
18 -7.6371 2.00000
19 -7.1172 2.00000
20 -6.8380 2.00000
21 -6.7034 2.00000
22 -6.5362 2.00000
23 -6.4531 2.00002
24 -6.1422 2.02954
25 -5.9405 1.97120
26 0.0745 0.00000
27 0.1578 0.00000
28 0.5464 0.00000
29 0.6544 0.00000
30 0.9091 0.00000
31 1.0946 0.00000
32 1.1504 0.00000
33 1.2957 0.00000
34 1.4092 0.00000
35 1.5820 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
13.680 -16.762 -0.041 -0.016 0.006 0.052 0.020 -0.007
-16.762 20.568 0.052 0.021 -0.007 -0.066 -0.026 0.009
-0.041 0.052 -10.251 0.021 -0.043 12.663 -0.028 0.057
-0.016 0.021 0.021 -10.259 0.067 -0.028 12.673 -0.089
0.006 -0.007 -0.043 0.067 -10.334 0.057 -0.089 12.774
0.052 -0.066 12.663 -0.028 0.057 -15.562 0.038 -0.077
0.020 -0.026 -0.028 12.673 -0.089 0.038 -15.575 0.120
-0.007 0.009 0.057 -0.089 12.774 -0.077 0.120 -15.710
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.143 0.054 -0.019 0.057 0.022 -0.008
0.575 0.140 0.133 0.052 -0.018 0.026 0.010 -0.004
0.143 0.133 2.278 -0.042 0.085 0.285 -0.029 0.058
0.054 0.052 -0.042 2.303 -0.133 -0.028 0.297 -0.092
-0.019 -0.018 0.085 -0.133 2.443 0.058 -0.092 0.398
0.057 0.026 0.285 -0.028 0.058 0.040 -0.008 0.017
0.022 0.010 -0.029 0.297 -0.092 -0.008 0.044 -0.026
-0.008 -0.004 0.058 -0.092 0.398 0.017 -0.026 0.073
------------------------ 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 -33.09261 957.60463 -59.21845 -16.60281 -128.02744 -594.51347
Hartree 721.31582 1377.09435 736.93867 -44.78740 -76.11745 -430.22251
E(xc) -204.17046 -203.38488 -204.33150 0.16827 -0.11588 -0.28374
Local -1269.56321 -2885.14301 -1271.84004 73.53487 199.02969 1013.33588
n-local 17.00392 16.73746 15.85150 0.43816 -0.36624 -0.36265
augment 7.29971 6.26565 8.15259 -0.79469 0.25971 0.39922
Kinetic 750.34812 719.88815 763.83106 -12.17668 5.36642 11.64286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3256492 -3.4045925 -3.0831050 -0.2202709 0.0288126 -0.0044151
in kB -5.3282798 -5.4547609 -4.9396809 -0.3529130 0.0461630 -0.0070738
external PRESSURE = -5.2409072 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.174E+03 0.521E+02 0.443E+02 -.191E+03 -.587E+02 -.234E+01 0.168E+02 0.671E+01 -.775E-04 -.900E-04 0.461E-03
-.194E+02 -.406E+02 0.129E+03 0.421E+01 0.362E+02 -.140E+03 0.152E+02 0.455E+01 0.107E+02 0.580E-03 0.231E-03 0.217E-03
0.162E+02 0.618E+02 -.155E+03 -.449E+01 -.653E+02 0.169E+03 -.117E+02 0.350E+01 -.141E+02 -.134E-03 -.404E-03 0.835E-04
0.104E+03 -.142E+03 0.502E+02 -.131E+03 0.136E+03 -.747E+02 0.273E+02 0.550E+01 0.245E+02 -.472E-03 0.463E-03 0.173E-03
0.103E+03 0.140E+03 -.523E+01 -.105E+03 -.143E+03 0.478E+01 0.274E+01 0.237E+01 0.361E+00 -.476E-03 -.255E-03 0.478E-03
-.159E+03 0.598E+02 0.305E+02 0.163E+03 -.604E+02 -.305E+02 -.400E+01 0.628E+00 0.644E-01 0.879E-03 -.857E-03 0.385E-03
0.871E+02 -.453E+02 -.141E+03 -.887E+02 0.471E+02 0.144E+03 0.161E+01 -.180E+01 -.275E+01 -.141E-03 0.360E-03 -.146E-03
-.449E+02 -.142E+03 0.476E+02 0.449E+02 0.146E+03 -.478E+02 -.730E-01 -.337E+01 0.240E+00 0.106E-03 0.140E-02 0.156E-04
0.659E+01 0.441E+02 -.241E+02 -.645E+01 -.467E+02 0.258E+02 -.138E+00 0.272E+01 -.163E+01 -.541E-04 -.507E-04 0.353E-04
0.441E+02 0.156E+02 0.270E+02 -.466E+02 -.156E+02 -.289E+02 0.246E+01 -.731E-01 0.195E+01 -.234E-04 -.403E-04 0.956E-04
-.314E+02 0.269E+02 0.354E+02 0.328E+02 -.286E+02 -.379E+02 -.141E+01 0.162E+01 0.241E+01 0.536E-04 -.856E-04 -.198E-05
-.442E+02 -.230E+00 -.276E+02 0.463E+02 0.836E+00 0.300E+02 -.207E+01 -.610E+00 -.229E+01 0.570E-04 -.407E-04 0.502E-04
0.486E+02 -.135E-01 -.186E+02 -.518E+02 -.377E+00 0.190E+02 0.315E+01 0.363E+00 -.381E+00 -.886E-05 0.127E-04 0.167E-04
-.102E+02 -.183E+02 -.456E+02 0.116E+02 0.193E+02 0.483E+02 -.147E+01 -.980E+00 -.263E+01 -.235E-04 0.436E-04 0.121E-04
0.251E+02 -.285E+02 0.223E+02 -.279E+02 0.297E+02 -.232E+02 0.279E+01 -.123E+01 0.792E+00 0.481E-04 0.926E-04 0.305E-04
-.293E+02 -.207E+02 0.287E+02 0.315E+02 0.214E+02 -.307E+02 -.217E+01 -.784E+00 0.207E+01 -.241E-04 0.880E-04 0.795E-06
-.219E+02 -.286E+02 -.244E+02 0.227E+02 0.296E+02 0.271E+02 -.833E+00 -.111E+01 -.266E+01 -.367E-04 0.835E-04 -.291E-05
-.552E+02 -.791E+02 -.406E+01 0.610E+02 0.846E+02 0.402E+01 -.594E+01 -.569E+01 0.105E+00 -.272E-03 -.150E-03 0.309E-04
-----------------------------------------------------------------------------------------------
-.231E+02 -.224E+02 -.234E+02 -.711E-14 0.711E-13 0.266E-13 0.231E+02 0.224E+02 0.234E+02 -.196E-04 0.807E-03 0.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64774 2.48293 4.87876 -0.034490 0.026217 0.061239
5.29303 4.82909 3.71372 0.046558 0.113351 -0.020992
3.21331 3.64535 6.86566 -0.016694 -0.031398 -0.060123
2.69447 6.19758 6.00682 0.046541 0.121758 0.005667
3.28657 2.39817 5.79732 -0.000987 0.044572 -0.079985
5.86858 3.41110 4.30359 0.052287 0.014214 -0.008678
2.53244 5.10100 7.23518 0.044384 0.000496 -0.043491
5.47909 6.46699 3.65358 -0.079482 -0.005102 0.029869
3.35011 1.12238 6.56145 -0.004635 0.045813 0.006229
2.10942 2.43397 4.87907 0.021045 -0.002805 0.063522
6.51198 2.66555 3.19830 0.006563 -0.079929 -0.073522
6.84381 3.70449 5.38931 0.002909 -0.003816 0.084953
1.06771 4.92161 7.41372 0.023103 -0.028090 0.002614
3.22292 5.57258 8.46505 -0.015804 0.037504 0.032438
4.16579 7.06017 3.27658 0.027859 0.021665 -0.047374
6.52884 6.84145 2.65760 -0.042677 -0.026254 0.033109
5.87530 7.01423 4.99583 -0.008748 -0.074866 -0.041557
3.40975 6.85654 6.01906 -0.067733 -0.173332 0.056080
-----------------------------------------------------------------------------------
total drift: 0.015887 0.007519 0.021278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4034811182 eV
energy without entropy= -90.4223614906 energy(sigma->0) = -90.40977458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.234 2.973 0.005 4.212
3 1.236 2.971 0.005 4.212
4 1.243 2.947 0.010 4.200
5 0.670 0.953 0.305 1.929
6 0.671 0.962 0.311 1.944
7 0.674 0.959 0.298 1.931
8 0.686 0.976 0.202 1.864
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 162.836
User time (sec): 161.868
System time (sec): 0.968
Elapsed time (sec): 162.988
Maximum memory used (kb): 892732.
Average memory used (kb): N/A
Minor page faults: 159456
Major page faults: 0
Voluntary context switches: 5521