./iterations/neb0_image04_iter238_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 07:36:25
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 0.260 0.490- 6 1.64 5 1.64
2 0.553 0.505 0.424- 6 1.64 8 1.64
3 0.288 0.348 0.677- 7 1.64 5 1.64
4 0.252 0.582 0.557- 18 0.97 7 1.65
5 0.325 0.229 0.569- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.596 0.348 0.447- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.245 0.504 0.702- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.576 0.665 0.400- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.343 0.104 0.647- 5 1.48
10 0.218 0.215 0.468- 5 1.49
11 0.648 0.291 0.319- 6 1.49
12 0.699 0.342 0.554- 6 1.49
13 0.106 0.513 0.755- 7 1.50
14 0.344 0.559 0.799- 7 1.49
15 0.449 0.737 0.432- 8 1.49
16 0.614 0.691 0.258- 8 1.49
17 0.687 0.716 0.487- 8 1.50
18 0.203 0.665 0.546- 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)
0.465015290 0.259977650 0.490220600
0.552730060 0.504586270 0.424327110
0.287655900 0.347691750 0.676589260
0.252033820 0.581593590 0.556739200
0.324975430 0.229217160 0.569144040
0.595575200 0.348284230 0.446651380
0.245412540 0.503902000 0.702274890
0.575929050 0.665317990 0.399931320
0.342911860 0.104194860 0.646653390
0.217554240 0.215004390 0.467501070
0.647742480 0.290623390 0.319480680
0.699395140 0.342471480 0.553975900
0.105691440 0.512799340 0.755230290
0.344278500 0.559039960 0.799275900
0.448516830 0.736500670 0.431519370
0.614490750 0.690886660 0.258096440
0.686743070 0.715589390 0.487100450
0.203434390 0.664837070 0.546346900
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)
0.46501529 0.25997765 0.49022060
0.55273006 0.50458627 0.42432711
0.28765590 0.34769175 0.67658926
0.25203382 0.58159359 0.55673920
0.32497543 0.22921716 0.56914404
0.59557520 0.34828423 0.44665138
0.24541254 0.50390200 0.70227489
0.57592905 0.66531799 0.39993132
0.34291186 0.10419486 0.64665339
0.21755424 0.21500439 0.46750107
0.64774248 0.29062339 0.31948068
0.69939514 0.34247148 0.55397590
0.10569144 0.51279934 0.75523029
0.34427850 0.55903996 0.79927590
0.44851683 0.73650067 0.43151937
0.61449075 0.69088666 0.25809644
0.68674307 0.71558939 0.48710045
0.20343439 0.66483707 0.54634690
position of ions in cartesian coordinates (Angst):
4.65015290 2.59977650 4.90220600
5.52730060 5.04586270 4.24327110
2.87655900 3.47691750 6.76589260
2.52033820 5.81593590 5.56739200
3.24975430 2.29217160 5.69144040
5.95575200 3.48284230 4.46651380
2.45412540 5.03902000 7.02274890
5.75929050 6.65317990 3.99931320
3.42911860 1.04194860 6.46653390
2.17554240 2.15004390 4.67501070
6.47742480 2.90623390 3.19480680
6.99395140 3.42471480 5.53975900
1.05691440 5.12799340 7.55230290
3.44278500 5.59039960 7.99275900
4.48516830 7.36500670 4.31519370
6.14490750 6.90886660 2.58096440
6.86743070 7.15589390 4.87100450
2.03434390 6.64837070 5.46346900
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
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 : 624
total energy-change (2. order) : 0.3676672E+03 (-0.1429412E+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 = 894.44111709
-Hartree energ DENC = -2688.16608537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82311388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00253071
eigenvalues EBANDS = -271.15832407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.66717024 eV
energy without entropy = 367.66463952 energy(sigma->0) = 367.66632667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3667104E+03 (-0.3554778E+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 = 894.44111709
-Hartree energ DENC = -2688.16608537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82311388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00487634
eigenvalues EBANDS = -637.87110869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.95673124 eV
energy without entropy = 0.95185490 energy(sigma->0) = 0.95510579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9703579E+02 (-0.9675078E+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 = 894.44111709
-Hartree energ DENC = -2688.16608537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82311388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02641921
eigenvalues EBANDS = -734.92844588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07906308 eV
energy without entropy = -96.10548229 energy(sigma->0) = -96.08786948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4227434E+01 (-0.4218130E+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 = 894.44111709
-Hartree energ DENC = -2688.16608537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82311388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02798148
eigenvalues EBANDS = -739.15744204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30649698 eV
energy without entropy = -100.33447845 energy(sigma->0) = -100.31582414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8242026E-01 (-0.8239070E-01)
number of electron 49.9999956 magnetization
augmentation part 2.6852402 magnetization
Broyden mixing:
rms(total) = 0.22339E+01 rms(broyden)= 0.22328E+01
rms(prec ) = 0.27475E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2688.16608537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82311388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02795133
eigenvalues EBANDS = -739.23983216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38891723 eV
energy without entropy = -100.41686857 energy(sigma->0) = -100.39823434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8708284E+01 (-0.3128529E+01)
number of electron 49.9999959 magnetization
augmentation part 2.1203031 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13085E+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 = 894.44111709
-Hartree energ DENC = -2792.43660509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59072619
PAW double counting = 3115.98024150 -3054.41527776
entropy T*S EENTRO = 0.02630117
eigenvalues EBANDS = -631.50228767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68063338 eV
energy without entropy = -91.70693455 energy(sigma->0) = -91.68940043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8574263E+00 (-0.1798522E+00)
number of electron 49.9999960 magnetization
augmentation part 2.0368882 magnetization
Broyden mixing:
rms(total) = 0.48506E+00 rms(broyden)= 0.48497E+00
rms(prec ) = 0.59680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1188 1.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2819.05760126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69244252
PAW double counting = 4742.66880290 -4681.22305678
entropy T*S EENTRO = 0.02640981
eigenvalues EBANDS = -606.00647255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82320708 eV
energy without entropy = -90.84961689 energy(sigma->0) = -90.83201035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4097481E+00 (-0.5478890E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0553291 magnetization
Broyden mixing:
rms(total) = 0.17886E+00 rms(broyden)= 0.17881E+00
rms(prec ) = 0.24823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
2.0913 1.0633 1.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2835.04467700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97097232
PAW double counting = 5466.19151607 -5404.75933368
entropy T*S EENTRO = 0.02535220
eigenvalues EBANDS = -590.87355715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41345895 eV
energy without entropy = -90.43881115 energy(sigma->0) = -90.42190968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8999946E-01 (-0.1466828E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0648945 magnetization
Broyden mixing:
rms(total) = 0.60697E-01 rms(broyden)= 0.60587E-01
rms(prec ) = 0.11439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.2637 1.1183 1.1183 0.7748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2849.01606874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86493133
PAW double counting = 5769.97834856 -5708.59187213
entropy T*S EENTRO = 0.02645182
eigenvalues EBANDS = -577.66151861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32345949 eV
energy without entropy = -90.34991131 energy(sigma->0) = -90.33227676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1727378E-01 (-0.4056770E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0573247 magnetization
Broyden mixing:
rms(total) = 0.36242E-01 rms(broyden)= 0.36232E-01
rms(prec ) = 0.73384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
2.2075 1.6308 1.0349 1.0349 0.7672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2855.85613121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20128823
PAW double counting = 5828.74501776 -5767.38197086
entropy T*S EENTRO = 0.02464178
eigenvalues EBANDS = -571.11529970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30618571 eV
energy without entropy = -90.33082748 energy(sigma->0) = -90.31439963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1889202E-02 (-0.1575285E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0510344 magnetization
Broyden mixing:
rms(total) = 0.28629E-01 rms(broyden)= 0.28575E-01
rms(prec ) = 0.55903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
2.3327 2.3327 1.0445 1.0445 0.7746 0.7746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2860.65337834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33566884
PAW double counting = 5800.50050493 -5739.12174064
entropy T*S EENTRO = 0.02408767
eigenvalues EBANDS = -566.46948566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30807491 eV
energy without entropy = -90.33216259 energy(sigma->0) = -90.31610414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2190258E-02 (-0.3779031E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0528549 magnetization
Broyden mixing:
rms(total) = 0.15300E-01 rms(broyden)= 0.15230E-01
rms(prec ) = 0.33268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
2.5416 2.5416 1.1759 1.1759 0.9643 0.7098 0.7098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2863.41842222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39466403
PAW double counting = 5772.19055741 -5710.79064456
entropy T*S EENTRO = 0.02483418
eigenvalues EBANDS = -563.78752231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31026517 eV
energy without entropy = -90.33509935 energy(sigma->0) = -90.31854323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3313272E-02 (-0.3300071E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0553183 magnetization
Broyden mixing:
rms(total) = 0.10763E-01 rms(broyden)= 0.10751E-01
rms(prec ) = 0.21088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
2.8257 2.4932 1.6180 1.1317 1.1317 0.9087 0.7063 0.7063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2864.94539999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40851783
PAW double counting = 5755.56030362 -5694.14302539
entropy T*S EENTRO = 0.02423437
eigenvalues EBANDS = -562.29447717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31357844 eV
energy without entropy = -90.33781281 energy(sigma->0) = -90.32165657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3745584E-02 (-0.1839912E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0542227 magnetization
Broyden mixing:
rms(total) = 0.51211E-02 rms(broyden)= 0.51172E-02
rms(prec ) = 0.11192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
4.3103 2.5169 2.1243 1.1438 1.1438 1.0112 0.9056 0.6891 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2866.74142675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44910018
PAW double counting = 5755.48615195 -5694.07042260
entropy T*S EENTRO = 0.02434649
eigenvalues EBANDS = -560.54134158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31732403 eV
energy without entropy = -90.34167051 energy(sigma->0) = -90.32543952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2593010E-02 (-0.6947913E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0531447 magnetization
Broyden mixing:
rms(total) = 0.53082E-02 rms(broyden)= 0.53040E-02
rms(prec ) = 0.87968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
4.4472 2.5830 2.2972 1.1142 1.1142 1.1504 1.1504 0.9160 0.6991 0.6991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2867.53238880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45293248
PAW double counting = 5753.42086561 -5692.00481317
entropy T*S EENTRO = 0.02421543
eigenvalues EBANDS = -559.75699688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31991703 eV
energy without entropy = -90.34413247 energy(sigma->0) = -90.32798885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2337545E-02 (-0.6335072E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0542982 magnetization
Broyden mixing:
rms(total) = 0.43012E-02 rms(broyden)= 0.42874E-02
rms(prec ) = 0.69989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
5.7044 2.7247 2.2971 1.7784 1.1125 1.1125 0.9705 0.9705 0.9140 0.7001
0.7001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2867.63198049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44490205
PAW double counting = 5753.45716817 -5692.03980123
entropy T*S EENTRO = 0.02445926
eigenvalues EBANDS = -559.65327062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32225458 eV
energy without entropy = -90.34671384 energy(sigma->0) = -90.33040767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1073258E-02 (-0.2293047E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0543088 magnetization
Broyden mixing:
rms(total) = 0.36787E-02 rms(broyden)= 0.36774E-02
rms(prec ) = 0.50335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
5.8880 2.9421 2.2697 2.1130 1.1404 1.1404 0.9506 0.9506 0.9478 0.8928
0.6957 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2867.61418417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43771141
PAW double counting = 5752.84736317 -5691.43038600
entropy T*S EENTRO = 0.02434479
eigenvalues EBANDS = -559.66444532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32332784 eV
energy without entropy = -90.34767262 energy(sigma->0) = -90.33144277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.5369519E-03 (-0.1437450E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0540749 magnetization
Broyden mixing:
rms(total) = 0.18794E-02 rms(broyden)= 0.18785E-02
rms(prec ) = 0.28396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7350
6.3797 3.1795 2.3901 1.9473 1.0577 1.0577 1.1836 1.1836 1.0926 0.6990
0.6990 0.8426 0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2867.66119065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43821227
PAW double counting = 5755.03451978 -5693.61775776
entropy T*S EENTRO = 0.02434933
eigenvalues EBANDS = -559.61826604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32386479 eV
energy without entropy = -90.34821412 energy(sigma->0) = -90.33198123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2357342E-03 (-0.6300386E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0538402 magnetization
Broyden mixing:
rms(total) = 0.11065E-02 rms(broyden)= 0.11037E-02
rms(prec ) = 0.14908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7322
6.6498 3.4053 2.4144 2.1803 1.3749 1.0563 1.0563 1.0069 1.0069 0.8844
0.6989 0.6989 0.9088 0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2867.65845688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43826535
PAW double counting = 5755.70287006 -5694.28603335
entropy T*S EENTRO = 0.02430709
eigenvalues EBANDS = -559.62132108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32410052 eV
energy without entropy = -90.34840761 energy(sigma->0) = -90.33220289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1517937E-03 (-0.1329319E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0538171 magnetization
Broyden mixing:
rms(total) = 0.91094E-03 rms(broyden)= 0.91033E-03
rms(prec ) = 0.11852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
7.2777 4.0169 2.6150 2.3471 1.0613 1.0613 1.5004 1.1886 1.1886 1.2463
0.6993 0.6993 0.8950 0.8950 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2867.66346897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43856410
PAW double counting = 5755.26278480 -5693.84585880
entropy T*S EENTRO = 0.02429647
eigenvalues EBANDS = -559.61683822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32425232 eV
energy without entropy = -90.34854879 energy(sigma->0) = -90.33235114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.1097747E-03 (-0.2042601E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0537455 magnetization
Broyden mixing:
rms(total) = 0.50150E-03 rms(broyden)= 0.50079E-03
rms(prec ) = 0.69822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
7.6220 4.4063 2.5551 2.5551 1.6866 1.6866 1.0409 1.0409 1.1381 1.1381
0.6986 0.6986 0.9704 0.9704 0.8824 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2867.65908345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43856464
PAW double counting = 5754.57625060 -5693.15937993
entropy T*S EENTRO = 0.02428864
eigenvalues EBANDS = -559.62127088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32436209 eV
energy without entropy = -90.34865074 energy(sigma->0) = -90.33245831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3059503E-04 (-0.6641394E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0538135 magnetization
Broyden mixing:
rms(total) = 0.27999E-03 rms(broyden)= 0.27968E-03
rms(prec ) = 0.36744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
7.7029 4.6130 2.6034 2.6034 2.0205 1.0750 1.0750 1.1762 1.1762 1.2516
1.0743 1.0743 0.6990 0.6990 0.8593 0.8430 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2867.64526861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43793953
PAW double counting = 5754.15446155 -5692.73747019
entropy T*S EENTRO = 0.02429591
eigenvalues EBANDS = -559.63461917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32439269 eV
energy without entropy = -90.34868860 energy(sigma->0) = -90.33249133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7100294E-05 (-0.1710387E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0538135 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.44111709
-Hartree energ DENC = -2867.64491814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43795899
PAW double counting = 5754.10233788 -5692.68532289
entropy T*S EENTRO = 0.02429987
eigenvalues EBANDS = -559.63502379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32439979 eV
energy without entropy = -90.34869965 energy(sigma->0) = -90.33249974
--------------------------------------------------------------------------------------------------------
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 -79.6534 2 -79.5873 3 -79.6170 4 -79.5703 5 -93.0637
6 -93.0703 7 -92.9419 8 -92.6436 9 -39.6124 10 -39.5992
11 -39.5724 12 -39.5609 13 -39.4867 14 -39.4533 15 -39.5599
16 -39.5746 17 -39.5760 18 -43.9847
E-fermi : -5.6865 XC(G=0): -2.6686 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1956 2.00000
2 -23.9430 2.00000
3 -23.5896 2.00000
4 -23.2891 2.00000
5 -14.1149 2.00000
6 -13.3926 2.00000
7 -12.5055 2.00000
8 -11.4997 2.00000
9 -10.4200 2.00000
10 -9.8467 2.00000
11 -9.3703 2.00000
12 -9.2960 2.00000
13 -8.7642 2.00000
14 -8.6628 2.00000
15 -8.4416 2.00000
16 -8.0356 2.00000
17 -7.8422 2.00000
18 -7.3115 2.00000
19 -7.1933 2.00000
20 -7.1233 2.00000
21 -6.6948 2.00000
22 -6.3650 2.00002
23 -6.1961 2.00186
24 -5.8720 2.03178
25 -5.8405 1.96387
26 -0.0877 0.00000
27 0.1726 0.00000
28 0.4986 0.00000
29 0.6396 0.00000
30 0.9706 0.00000
31 1.1696 0.00000
32 1.4033 0.00000
33 1.5009 0.00000
34 1.6098 0.00000
35 1.7683 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1961 2.00000
2 -23.9435 2.00000
3 -23.5900 2.00000
4 -23.2897 2.00000
5 -14.1151 2.00000
6 -13.3929 2.00000
7 -12.5058 2.00000
8 -11.5007 2.00000
9 -10.4184 2.00000
10 -9.8478 2.00000
11 -9.3701 2.00000
12 -9.2996 2.00000
13 -8.7643 2.00000
14 -8.6607 2.00000
15 -8.4423 2.00000
16 -8.0370 2.00000
17 -7.8431 2.00000
18 -7.3110 2.00000
19 -7.1930 2.00000
20 -7.1252 2.00000
21 -6.6964 2.00000
22 -6.3671 2.00002
23 -6.1968 2.00183
24 -5.8684 2.02603
25 -5.8468 1.98104
26 0.1136 0.00000
27 0.2247 0.00000
28 0.4711 0.00000
29 0.5688 0.00000
30 0.8990 0.00000
31 1.0250 0.00000
32 1.3644 0.00000
33 1.4497 0.00000
34 1.6302 0.00000
35 1.6638 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1961 2.00000
2 -23.9434 2.00000
3 -23.5901 2.00000
4 -23.2898 2.00000
5 -14.1147 2.00000
6 -13.3929 2.00000
7 -12.5072 2.00000
8 -11.5004 2.00000
9 -10.4152 2.00000
10 -9.8494 2.00000
11 -9.3765 2.00000
12 -9.2965 2.00000
13 -8.7633 2.00000
14 -8.6571 2.00000
15 -8.4436 2.00000
16 -8.0372 2.00000
17 -7.8474 2.00000
18 -7.3074 2.00000
19 -7.1974 2.00000
20 -7.1234 2.00000
21 -6.6947 2.00000
22 -6.3636 2.00002
23 -6.1997 2.00172
24 -5.8728 2.03304
25 -5.8379 1.95651
26 -0.0127 0.00000
27 0.2567 0.00000
28 0.4876 0.00000
29 0.6869 0.00000
30 0.8680 0.00000
31 1.0251 0.00000
32 1.1456 0.00000
33 1.5610 0.00000
34 1.7065 0.00000
35 1.7623 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1962 2.00000
2 -23.9434 2.00000
3 -23.5900 2.00000
4 -23.2897 2.00000
5 -14.1152 2.00000
6 -13.3928 2.00000
7 -12.5059 2.00000
8 -11.5004 2.00000
9 -10.4200 2.00000
10 -9.8472 2.00000
11 -9.3707 2.00000
12 -9.2966 2.00000
13 -8.7645 2.00000
14 -8.6630 2.00000
15 -8.4421 2.00000
16 -8.0369 2.00000
17 -7.8427 2.00000
18 -7.3120 2.00000
19 -7.1933 2.00000
20 -7.1246 2.00000
21 -6.6955 2.00000
22 -6.3655 2.00002
23 -6.1970 2.00182
24 -5.8720 2.03172
25 -5.8422 1.96869
26 -0.0349 0.00000
27 0.1995 0.00000
28 0.5583 0.00000
29 0.6883 0.00000
30 0.7256 0.00000
31 1.2257 0.00000
32 1.3549 0.00000
33 1.4568 0.00000
34 1.6101 0.00000
35 1.6640 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1960 2.00000
2 -23.9434 2.00000
3 -23.5900 2.00000
4 -23.2898 2.00000
5 -14.1147 2.00000
6 -13.3930 2.00000
7 -12.5070 2.00000
8 -11.5007 2.00000
9 -10.4132 2.00000
10 -9.8500 2.00000
11 -9.3758 2.00000
12 -9.2996 2.00000
13 -8.7628 2.00000
14 -8.6545 2.00000
15 -8.4438 2.00000
16 -8.0380 2.00000
17 -7.8477 2.00000
18 -7.3064 2.00000
19 -7.1966 2.00000
20 -7.1247 2.00000
21 -6.6954 2.00000
22 -6.3653 2.00002
23 -6.1998 2.00171
24 -5.8686 2.02639
25 -5.8431 1.97121
26 0.1796 0.00000
27 0.3091 0.00000
28 0.5077 0.00000
29 0.5853 0.00000
30 0.8335 0.00000
31 1.0035 0.00000
32 1.2132 0.00000
33 1.3945 0.00000
34 1.4362 0.00000
35 1.7094 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1960 2.00000
2 -23.9434 2.00000
3 -23.5900 2.00000
4 -23.2897 2.00000
5 -14.1147 2.00000
6 -13.3929 2.00000
7 -12.5072 2.00000
8 -11.5004 2.00000
9 -10.4148 2.00000
10 -9.8496 2.00000
11 -9.3764 2.00000
12 -9.2967 2.00000
13 -8.7630 2.00000
14 -8.6567 2.00000
15 -8.4436 2.00000
16 -8.0379 2.00000
17 -7.8473 2.00000
18 -7.3074 2.00000
19 -7.1968 2.00000
20 -7.1239 2.00000
21 -6.6944 2.00000
22 -6.3634 2.00002
23 -6.2001 2.00170
24 -5.8721 2.03194
25 -5.8388 1.95915
26 0.0079 0.00000
27 0.3097 0.00000
28 0.5124 0.00000
29 0.6901 0.00000
30 0.8610 0.00000
31 0.9624 0.00000
32 1.2979 0.00000
33 1.4223 0.00000
34 1.5477 0.00000
35 1.6286 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1962 2.00000
2 -23.9434 2.00000
3 -23.5899 2.00000
4 -23.2897 2.00000
5 -14.1152 2.00000
6 -13.3929 2.00000
7 -12.5059 2.00000
8 -11.5006 2.00000
9 -10.4181 2.00000
10 -9.8480 2.00000
11 -9.3701 2.00000
12 -9.2999 2.00000
13 -8.7640 2.00000
14 -8.6604 2.00000
15 -8.4423 2.00000
16 -8.0377 2.00000
17 -7.8429 2.00000
18 -7.3107 2.00000
19 -7.1926 2.00000
20 -7.1257 2.00000
21 -6.6962 2.00000
22 -6.3669 2.00002
23 -6.1971 2.00182
24 -5.8674 2.02431
25 -5.8478 1.98342
26 0.1078 0.00000
27 0.2571 0.00000
28 0.5602 0.00000
29 0.6658 0.00000
30 0.9300 0.00000
31 0.9595 0.00000
32 1.2420 0.00000
33 1.3540 0.00000
34 1.5254 0.00000
35 1.6522 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1956 2.00000
2 -23.9431 2.00000
3 -23.5896 2.00000
4 -23.2894 2.00000
5 -14.1146 2.00000
6 -13.3928 2.00000
7 -12.5068 2.00000
8 -11.5003 2.00000
9 -10.4127 2.00000
10 -9.8500 2.00000
11 -9.3755 2.00000
12 -9.2995 2.00000
13 -8.7622 2.00000
14 -8.6540 2.00000
15 -8.4434 2.00000
16 -8.0384 2.00000
17 -7.8473 2.00000
18 -7.3055 2.00000
19 -7.1955 2.00000
20 -7.1244 2.00000
21 -6.6946 2.00000
22 -6.3643 2.00002
23 -6.1998 2.00171
24 -5.8673 2.02418
25 -5.8435 1.97240
26 0.1643 0.00000
27 0.3502 0.00000
28 0.5677 0.00000
29 0.6048 0.00000
30 0.8917 0.00000
31 1.0605 0.00000
32 1.1457 0.00000
33 1.3341 0.00000
34 1.5288 0.00000
35 1.5915 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
13.677 -16.758 -0.028 -0.018 0.004 0.036 0.022 -0.005
-16.758 20.562 0.036 0.022 -0.005 -0.045 -0.028 0.006
-0.028 0.036 -10.243 0.021 -0.054 12.651 -0.027 0.072
-0.018 0.022 0.021 -10.237 0.058 -0.027 12.643 -0.078
0.004 -0.005 -0.054 0.058 -10.337 0.072 -0.078 12.777
0.036 -0.045 12.651 -0.027 0.072 -15.545 0.037 -0.097
0.022 -0.028 -0.027 12.643 -0.078 0.037 -15.534 0.105
-0.005 0.006 0.072 -0.078 12.777 -0.097 0.105 -15.713
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.099 0.060 -0.015 0.040 0.024 -0.006
0.583 0.140 0.091 0.057 -0.013 0.017 0.011 -0.003
0.099 0.091 2.284 -0.046 0.111 0.287 -0.029 0.074
0.060 0.057 -0.046 2.287 -0.116 -0.029 0.281 -0.079
-0.015 -0.013 0.111 -0.116 2.477 0.074 -0.079 0.416
0.040 0.017 0.287 -0.029 0.074 0.041 -0.008 0.021
0.024 0.011 -0.029 0.281 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.416 0.021 -0.022 0.078
------------------------ 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 255.99601 997.91906 -359.47601 -46.88556 -152.41519 -562.06733
Hartree 999.64909 1395.82092 472.18377 -22.89297 -98.09575 -407.92698
E(xc) -204.36539 -203.38820 -204.50161 -0.12572 -0.14661 -0.32867
Local -1844.45956 -2935.89488 -706.96637 59.80598 243.71294 958.67895
n-local 16.03077 15.80211 16.07782 -0.44369 -0.13599 0.65115
augment 7.94685 6.05310 8.14188 0.69795 0.31842 0.32075
Kinetic 758.31275 713.19810 764.29108 9.94921 6.43056 10.44132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3564105 -2.9567377 -2.7163884 0.1051975 -0.3316258 -0.2308057
in kB -5.3775649 -4.7372181 -4.3521360 0.1685451 -0.5313233 -0.3697916
external PRESSURE = -4.8223063 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.158E+03 0.623E+02 0.483E+02 -.169E+03 -.695E+02 -.156E+01 0.116E+02 0.718E+01 -.538E-04 -.116E-02 -.196E-03
-.499E+02 -.625E+02 0.696E+02 0.363E+02 0.615E+02 -.691E+02 0.137E+02 0.792E+00 -.532E+00 0.307E-03 0.177E-05 0.136E-03
0.652E+02 0.836E+02 -.164E+03 -.637E+02 -.915E+02 0.180E+03 -.147E+01 0.778E+01 -.162E+02 -.226E-03 0.279E-03 0.444E-04
0.694E+02 -.115E+03 0.846E+02 -.479E+02 0.953E+02 -.109E+03 -.215E+02 0.194E+02 0.242E+02 0.354E-03 -.345E-03 0.922E-03
0.862E+02 0.153E+03 0.653E+01 -.883E+02 -.156E+03 -.705E+01 0.211E+01 0.319E+01 0.577E+00 0.707E-03 -.493E-03 -.623E-03
-.156E+03 0.685E+02 0.402E+02 0.160E+03 -.695E+02 -.407E+02 -.377E+01 0.113E+01 0.451E+00 -.307E-03 -.137E-02 0.243E-03
0.680E+02 -.725E+02 -.154E+03 -.691E+02 0.749E+02 0.156E+03 0.950E+00 -.237E+01 -.193E+01 -.164E-03 0.294E-03 0.363E-03
-.492E+02 -.143E+03 0.465E+02 0.498E+02 0.147E+03 -.471E+02 -.623E+00 -.340E+01 0.685E+00 0.471E-04 0.105E-02 -.896E-04
0.219E+01 0.451E+02 -.242E+02 -.179E+01 -.479E+02 0.260E+02 -.400E+00 0.270E+01 -.168E+01 0.339E-04 -.746E-04 -.428E-04
0.394E+02 0.209E+02 0.313E+02 -.417E+02 -.212E+02 -.335E+02 0.229E+01 0.300E+00 0.219E+01 0.519E-04 -.585E-04 -.105E-04
-.273E+02 0.226E+02 0.410E+02 0.284E+02 -.238E+02 -.437E+02 -.110E+01 0.123E+01 0.269E+01 0.238E-04 -.187E-03 -.250E-04
-.425E+02 0.945E+01 -.271E+02 0.446E+02 -.960E+01 0.294E+02 -.217E+01 0.115E+00 -.224E+01 0.498E-04 -.101E-03 0.253E-04
0.430E+02 -.811E+01 -.282E+02 -.458E+02 0.822E+01 0.293E+02 0.290E+01 -.180E+00 -.108E+01 0.601E-04 -.213E-04 -.169E-04
-.192E+02 -.231E+02 -.429E+02 0.212E+02 0.243E+02 0.449E+02 -.210E+01 -.115E+01 -.205E+01 -.567E-04 0.247E-04 -.496E-04
0.174E+02 -.345E+02 0.456E+01 -.200E+02 0.360E+02 -.391E+01 0.267E+01 -.143E+01 -.674E+00 0.261E-04 0.177E-03 0.181E-04
-.144E+02 -.183E+02 0.395E+02 0.152E+02 0.189E+02 -.425E+02 -.802E+00 -.540E+00 0.294E+01 0.157E-04 0.154E-03 -.191E-04
-.319E+02 -.249E+02 -.161E+02 0.341E+02 0.259E+02 0.179E+02 -.226E+01 -.103E+01 -.177E+01 -.643E-04 0.980E-04 -.387E-04
0.557E+02 -.903E+02 0.162E+02 -.598E+02 0.974E+02 -.173E+02 0.408E+01 -.715E+01 0.114E+01 -.598E-04 0.220E-03 0.657E-04
-----------------------------------------------------------------------------------------------
0.905E+01 -.310E+02 -.139E+02 -.355E-13 -.284E-13 0.426E-13 -.905E+01 0.310E+02 0.139E+02 0.745E-03 -.151E-02 0.706E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65015 2.59978 4.90221 0.086317 0.010658 -0.007559
5.52730 5.04586 4.24327 0.057595 -0.155249 -0.034224
2.87656 3.47692 6.76589 -0.027266 -0.072868 -0.092275
2.52034 5.81594 5.56739 0.026775 0.071299 -0.101582
3.24975 2.29217 5.69144 0.025918 0.102040 0.050641
5.95575 3.48284 4.46651 0.053541 0.096527 -0.020795
2.45413 5.03902 7.02275 -0.123661 -0.002909 0.145120
5.75929 6.65318 3.99931 -0.017973 0.088950 0.032753
3.42912 1.04195 6.46653 -0.001230 -0.073489 0.057265
2.17554 2.15004 4.67501 -0.061674 0.025214 -0.023599
6.47742 2.90623 3.19481 -0.036758 0.035336 0.017674
6.99395 3.42471 5.53976 -0.068600 -0.030601 -0.005794
1.05691 5.12799 7.55230 0.095410 -0.070497 0.055954
3.44279 5.59040 7.99276 -0.041004 0.028904 -0.008549
4.48517 7.36501 4.31519 0.124165 0.010847 -0.031708
6.14491 6.90887 2.58096 -0.022705 -0.024658 -0.044501
6.86743 7.15589 4.87100 -0.055498 -0.017528 0.024174
2.03434 6.64837 5.46347 -0.013352 -0.021976 -0.012996
-----------------------------------------------------------------------------------
total drift: 0.001865 -0.003610 0.004864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3243997876 eV
energy without entropy= -90.3486996535 energy(sigma->0) = -90.33249974
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.231 2.983 0.004 4.218
3 1.234 2.979 0.005 4.217
4 1.244 2.951 0.010 4.206
5 0.670 0.957 0.311 1.938
6 0.667 0.956 0.313 1.936
7 0.673 0.962 0.304 1.939
8 0.686 0.977 0.205 1.868
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.16 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.391
User time (sec): 159.495
System time (sec): 0.896
Elapsed time (sec): 160.581
Maximum memory used (kb): 891640.
Average memory used (kb): N/A
Minor page faults: 164286
Major page faults: 0
Voluntary context switches: 3072