./iterations/neb0_image01_iter180_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 04:53:07
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 0.255 0.477- 5 1.64 6 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.376 0.672- 5 1.64 7 1.65
4 0.268 0.641 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.109 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.319- 8 1.49
16 0.639 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 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)
0.464692110 0.254503930 0.477115120
0.556666680 0.476744030 0.352649210
0.325361560 0.376437670 0.672255260
0.268071110 0.640698250 0.628560680
0.327244900 0.251301320 0.566688090
0.598025180 0.336073960 0.426929780
0.255838010 0.513413830 0.733043250
0.537811230 0.639875310 0.362521370
0.326777350 0.124207540 0.644296030
0.210246210 0.259624000 0.474209780
0.666920850 0.250300210 0.327136560
0.684177090 0.367141460 0.544793120
0.109468020 0.493963900 0.751077450
0.326744340 0.540779720 0.861151810
0.400038190 0.677047210 0.318920760
0.638870640 0.707285230 0.276296740
0.557227340 0.685353750 0.504400930
0.355905100 0.677766530 0.609011960
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)
0.46469211 0.25450393 0.47711512
0.55666668 0.47674403 0.35264921
0.32536156 0.37643767 0.67225526
0.26807111 0.64069825 0.62856068
0.32724490 0.25130132 0.56668809
0.59802518 0.33607396 0.42692978
0.25583801 0.51341383 0.73304325
0.53781123 0.63987531 0.36252137
0.32677735 0.12420754 0.64429603
0.21024621 0.25962400 0.47420978
0.66692085 0.25030021 0.32713656
0.68417709 0.36714146 0.54479312
0.10946802 0.49396390 0.75107745
0.32674434 0.54077972 0.86115181
0.40003819 0.67704721 0.31892076
0.63887064 0.70728523 0.27629674
0.55722734 0.68535375 0.50440093
0.35590510 0.67776653 0.60901196
position of ions in cartesian coordinates (Angst):
4.64692110 2.54503930 4.77115120
5.56666680 4.76744030 3.52649210
3.25361560 3.76437670 6.72255260
2.68071110 6.40698250 6.28560680
3.27244900 2.51301320 5.66688090
5.98025180 3.36073960 4.26929780
2.55838010 5.13413830 7.33043250
5.37811230 6.39875310 3.62521370
3.26777350 1.24207540 6.44296030
2.10246210 2.59624000 4.74209780
6.66920850 2.50300210 3.27136560
6.84177090 3.67141460 5.44793120
1.09468020 4.93963900 7.51077450
3.26744340 5.40779720 8.61151810
4.00038190 6.77047210 3.18920760
6.38870640 7.07285230 2.76296740
5.57227340 6.85353750 5.04400930
3.55905100 6.77766530 6.09011960
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4061 (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) : 0.3653400E+03 (-0.1429565E+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 = 837.78756667
-Hartree energ DENC = -2632.87323961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82220865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00079751
eigenvalues EBANDS = -272.12215544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.33999577 eV
energy without entropy = 365.33919826 energy(sigma->0) = 365.33972993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3621903E+03 (-0.3492483E+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 = 837.78756667
-Hartree energ DENC = -2632.87323961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82220865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00269454
eigenvalues EBANDS = -634.31433577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.14971247 eV
energy without entropy = 3.14701793 energy(sigma->0) = 3.14881429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9872320E+02 (-0.9837378E+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 = 837.78756667
-Hartree energ DENC = -2632.87323961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82220865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02205837
eigenvalues EBANDS = -733.05689814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57348607 eV
energy without entropy = -95.59554444 energy(sigma->0) = -95.58083886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4628685E+01 (-0.4617686E+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 = 837.78756667
-Hartree energ DENC = -2632.87323961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82220865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02965115
eigenvalues EBANDS = -737.69317633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20217148 eV
energy without entropy = -100.23182263 energy(sigma->0) = -100.21205520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9316940E-01 (-0.9312042E-01)
number of electron 49.9999943 magnetization
augmentation part 2.6721829 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2632.87323961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82220865
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02918985
eigenvalues EBANDS = -737.78588442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29534088 eV
energy without entropy = -100.32453073 energy(sigma->0) = -100.30507083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8618536E+01 (-0.3105111E+01)
number of electron 49.9999951 magnetization
augmentation part 2.1081197 magnetization
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.12955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2735.74631248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58713625
PAW double counting = 3100.49828984 -3038.90830823
entropy T*S EENTRO = 0.02369906
eigenvalues EBANDS = -631.55402754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67680525 eV
energy without entropy = -91.70050431 energy(sigma->0) = -91.68470493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7954335E+00 (-0.1830644E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0216611 magnetization
Broyden mixing:
rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.58858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1424 1.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2761.68214406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66384793
PAW double counting = 4712.72317188 -4651.24037692
entropy T*S EENTRO = 0.02151272
eigenvalues EBANDS = -606.79010114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88137173 eV
energy without entropy = -90.90288445 energy(sigma->0) = -90.88854264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3739306E+00 (-0.5496715E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0447277 magnetization
Broyden mixing:
rms(total) = 0.16728E+00 rms(broyden)= 0.16727E+00
rms(prec ) = 0.22645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2028 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2776.48256053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89845992
PAW double counting = 5425.14195665 -5363.65953022
entropy T*S EENTRO = 0.01902372
eigenvalues EBANDS = -592.84750857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50744117 eV
energy without entropy = -90.52646489 energy(sigma->0) = -90.51378241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8246391E-01 (-0.1328541E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0479549 magnetization
Broyden mixing:
rms(total) = 0.42267E-01 rms(broyden)= 0.42245E-01
rms(prec ) = 0.83199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
2.3888 1.1079 1.1079 1.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2792.26555919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92291726
PAW double counting = 5730.30969309 -5668.88279502
entropy T*S EENTRO = 0.01782263
eigenvalues EBANDS = -577.94977389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42497726 eV
energy without entropy = -90.44279988 energy(sigma->0) = -90.43091813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4630296E-02 (-0.4692945E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0369297 magnetization
Broyden mixing:
rms(total) = 0.32116E-01 rms(broyden)= 0.32102E-01
rms(prec ) = 0.53652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.2828 2.2828 0.9283 1.1312 1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2800.91337785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29335617
PAW double counting = 5766.51011676 -5705.09830069
entropy T*S EENTRO = 0.01710285
eigenvalues EBANDS = -569.65196206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42034696 eV
energy without entropy = -90.43744981 energy(sigma->0) = -90.42604791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4119941E-02 (-0.8018656E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0405955 magnetization
Broyden mixing:
rms(total) = 0.11959E-01 rms(broyden)= 0.11956E-01
rms(prec ) = 0.30420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.6597 1.9470 1.0023 1.2535 1.2212 1.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2801.53400099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22160328
PAW double counting = 5708.60291750 -5647.15543481
entropy T*S EENTRO = 0.01681377
eigenvalues EBANDS = -568.99908351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42446690 eV
energy without entropy = -90.44128067 energy(sigma->0) = -90.43007149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3292418E-02 (-0.6322865E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0440960 magnetization
Broyden mixing:
rms(total) = 0.12974E-01 rms(broyden)= 0.12965E-01
rms(prec ) = 0.22865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.6316 2.5721 0.9487 1.1239 1.1239 1.0791 1.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2804.05052072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30382264
PAW double counting = 5712.58245957 -5651.12558094
entropy T*S EENTRO = 0.01642455
eigenvalues EBANDS = -566.57708228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42775932 eV
energy without entropy = -90.44418387 energy(sigma->0) = -90.43323417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2443834E-02 (-0.1581341E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0421697 magnetization
Broyden mixing:
rms(total) = 0.74809E-02 rms(broyden)= 0.74792E-02
rms(prec ) = 0.14481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
3.2294 2.5672 1.9492 0.9303 1.0894 1.0894 1.1054 1.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2804.99891577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30070342
PAW double counting = 5697.71068305 -5636.25247162
entropy T*S EENTRO = 0.01633039
eigenvalues EBANDS = -565.62925048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43020315 eV
energy without entropy = -90.44653354 energy(sigma->0) = -90.43564661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3225847E-02 (-0.1482327E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0407999 magnetization
Broyden mixing:
rms(total) = 0.68724E-02 rms(broyden)= 0.68691E-02
rms(prec ) = 0.10074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
4.3584 2.4218 2.4218 1.1499 1.1499 1.0519 0.8799 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.42380054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33479565
PAW double counting = 5706.24555268 -5644.78721104
entropy T*S EENTRO = 0.01613875
eigenvalues EBANDS = -564.24162235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43342900 eV
energy without entropy = -90.44956775 energy(sigma->0) = -90.43880858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1537298E-02 (-0.2944240E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0399799 magnetization
Broyden mixing:
rms(total) = 0.54464E-02 rms(broyden)= 0.54456E-02
rms(prec ) = 0.77369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
4.7952 2.4986 2.4986 1.0617 1.0617 1.1211 1.1211 1.0951 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.90633893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34814474
PAW double counting = 5709.21936619 -5647.76301201
entropy T*S EENTRO = 0.01604804
eigenvalues EBANDS = -563.77189220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43496630 eV
energy without entropy = -90.45101434 energy(sigma->0) = -90.44031565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1378555E-02 (-0.1145294E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0422600 magnetization
Broyden mixing:
rms(total) = 0.40734E-02 rms(broyden)= 0.40673E-02
rms(prec ) = 0.56486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8294
5.8412 2.8238 2.6057 1.7530 1.0240 1.0240 1.1080 1.1080 0.9878 0.9878
0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.80302441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33246552
PAW double counting = 5703.04005706 -5641.57924924
entropy T*S EENTRO = 0.01605845
eigenvalues EBANDS = -563.86537009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43634485 eV
energy without entropy = -90.45240330 energy(sigma->0) = -90.44169767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8063479E-03 (-0.1529735E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0421652 magnetization
Broyden mixing:
rms(total) = 0.34919E-02 rms(broyden)= 0.34917E-02
rms(prec ) = 0.43599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8400
6.3407 3.0044 2.2900 2.2900 1.0065 1.0065 1.1215 1.1215 1.0191 1.0191
0.9761 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.87060563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33126360
PAW double counting = 5703.97208055 -5642.51228724
entropy T*S EENTRO = 0.01607415
eigenvalues EBANDS = -563.79639449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43715120 eV
energy without entropy = -90.45322535 energy(sigma->0) = -90.44250925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2854372E-03 (-0.6791652E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0421128 magnetization
Broyden mixing:
rms(total) = 0.21486E-02 rms(broyden)= 0.21482E-02
rms(prec ) = 0.27397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
6.9398 3.4756 2.4020 2.4020 1.7406 1.0612 1.0612 1.1328 1.1328 1.0183
1.0183 0.8835 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.81903982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32675291
PAW double counting = 5704.16462069 -5642.70401022
entropy T*S EENTRO = 0.01605151
eigenvalues EBANDS = -563.84452956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43743664 eV
energy without entropy = -90.45348814 energy(sigma->0) = -90.44278714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2177966E-03 (-0.1102044E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0412961 magnetization
Broyden mixing:
rms(total) = 0.86836E-03 rms(broyden)= 0.86595E-03
rms(prec ) = 0.10887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9114
7.1897 3.9724 2.6243 2.1704 1.7304 1.0398 1.0398 1.0966 1.0966 1.1053
1.1053 0.9669 0.8559 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.88633374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33148105
PAW double counting = 5708.53018283 -5647.07071842
entropy T*S EENTRO = 0.01603104
eigenvalues EBANDS = -563.78101507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43765443 eV
energy without entropy = -90.45368548 energy(sigma->0) = -90.44299812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2939616E-04 (-0.1449050E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0413097 magnetization
Broyden mixing:
rms(total) = 0.10191E-02 rms(broyden)= 0.10189E-02
rms(prec ) = 0.12295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8803
7.3234 3.9476 2.6400 1.9577 1.9577 1.0885 1.0885 1.1881 1.1881 1.1774
1.1774 0.9778 0.8389 0.8269 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.87941844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33109294
PAW double counting = 5708.06182111 -5646.60236589
entropy T*S EENTRO = 0.01604326
eigenvalues EBANDS = -563.78757467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43768383 eV
energy without entropy = -90.45372709 energy(sigma->0) = -90.44303158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3478805E-04 (-0.8689289E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413543 magnetization
Broyden mixing:
rms(total) = 0.85756E-03 rms(broyden)= 0.85746E-03
rms(prec ) = 0.10846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
7.5208 4.2503 2.6280 2.6280 2.1152 1.0801 1.0801 1.1419 1.1419 1.1874
1.1874 1.1273 0.9033 0.9033 0.9119 0.7689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.88064421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33147509
PAW double counting = 5706.99310265 -5645.53386518
entropy T*S EENTRO = 0.01605828
eigenvalues EBANDS = -563.78656311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43771862 eV
energy without entropy = -90.45377690 energy(sigma->0) = -90.44307138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1909288E-04 (-0.5154547E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413536 magnetization
Broyden mixing:
rms(total) = 0.46900E-03 rms(broyden)= 0.46892E-03
rms(prec ) = 0.59467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.6480 4.5669 2.7550 2.7550 2.0216 1.6687 1.2029 1.2029 1.0833 1.0833
1.1192 1.1192 0.9655 0.9655 0.8762 0.8762 0.7231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.86563433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33076551
PAW double counting = 5706.33260482 -5644.87320813
entropy T*S EENTRO = 0.01605154
eigenvalues EBANDS = -563.80103498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43773771 eV
energy without entropy = -90.45378925 energy(sigma->0) = -90.44308822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4086420E-05 (-0.1379953E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0413536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.78756667
-Hartree energ DENC = -2806.85014011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32978537
PAW double counting = 5706.03393914 -5644.57421372
entropy T*S EENTRO = 0.01604133
eigenvalues EBANDS = -563.81587167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43774180 eV
energy without entropy = -90.45378313 energy(sigma->0) = -90.44308891
--------------------------------------------------------------------------------------------------------
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 -79.6764 2 -79.7512 3 -79.6539 4 -79.6011 5 -93.1003
6 -93.1442 7 -92.9822 8 -92.9167 9 -39.6121 10 -39.6136
11 -39.6778 12 -39.6561 13 -39.6356 14 -39.5760 15 -39.8102
16 -39.8491 17 -39.9630 18 -43.8657
E-fermi : -5.8010 XC(G=0): -2.6598 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1915 2.00000
2 -24.0056 2.00000
3 -23.6778 2.00000
4 -23.3323 2.00000
5 -14.1114 2.00000
6 -13.4139 2.00000
7 -12.6494 2.00000
8 -11.6100 2.00000
9 -10.6107 2.00000
10 -9.7188 2.00000
11 -9.4579 2.00000
12 -9.2513 2.00000
13 -9.0388 2.00000
14 -8.5994 2.00000
15 -8.4564 2.00000
16 -8.2198 2.00000
17 -7.9332 2.00000
18 -7.7589 2.00000
19 -7.1396 2.00000
20 -6.8950 2.00000
21 -6.7580 2.00000
22 -6.5671 2.00000
23 -6.3200 2.00150
24 -6.2162 2.01243
25 -5.9636 1.98658
26 -0.0260 0.00000
27 0.0405 0.00000
28 0.5267 0.00000
29 0.6509 0.00000
30 0.7132 0.00000
31 1.0809 0.00000
32 1.3564 0.00000
33 1.4848 0.00000
34 1.6268 0.00000
35 1.6415 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0062 2.00000
3 -23.6782 2.00000
4 -23.3328 2.00000
5 -14.1116 2.00000
6 -13.4142 2.00000
7 -12.6500 2.00000
8 -11.6103 2.00000
9 -10.6103 2.00000
10 -9.7185 2.00000
11 -9.4605 2.00000
12 -9.2517 2.00000
13 -9.0386 2.00000
14 -8.5998 2.00000
15 -8.4564 2.00000
16 -8.2195 2.00000
17 -7.9343 2.00000
18 -7.7596 2.00000
19 -7.1418 2.00000
20 -6.8969 2.00000
21 -6.7586 2.00000
22 -6.5681 2.00000
23 -6.3225 2.00141
24 -6.2107 2.01364
25 -5.9688 1.99858
26 0.0021 0.00000
27 0.1425 0.00000
28 0.5781 0.00000
29 0.6653 0.00000
30 0.7626 0.00000
31 0.9144 0.00000
32 1.2319 0.00000
33 1.4186 0.00000
34 1.6042 0.00000
35 1.6821 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0062 2.00000
3 -23.6782 2.00000
4 -23.3328 2.00000
5 -14.1113 2.00000
6 -13.4140 2.00000
7 -12.6509 2.00000
8 -11.6106 2.00000
9 -10.6087 2.00000
10 -9.7196 2.00000
11 -9.4586 2.00000
12 -9.2521 2.00000
13 -9.0386 2.00000
14 -8.5983 2.00000
15 -8.4598 2.00000
16 -8.2217 2.00000
17 -7.9373 2.00000
18 -7.7590 2.00000
19 -7.1388 2.00000
20 -6.8971 2.00000
21 -6.7623 2.00000
22 -6.5665 2.00000
23 -6.3166 2.00162
24 -6.2165 2.01235
25 -5.9587 1.97393
26 -0.0074 0.00000
27 0.0724 0.00000
28 0.4913 0.00000
29 0.6537 0.00000
30 0.9498 0.00000
31 0.9688 0.00000
32 1.0619 0.00000
33 1.3942 0.00000
34 1.5551 0.00000
35 1.6969 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0062 2.00000
3 -23.6782 2.00000
4 -23.3327 2.00000
5 -14.1118 2.00000
6 -13.4139 2.00000
7 -12.6499 2.00000
8 -11.6107 2.00000
9 -10.6106 2.00000
10 -9.7194 2.00000
11 -9.4591 2.00000
12 -9.2532 2.00000
13 -9.0370 2.00000
14 -8.5981 2.00000
15 -8.4571 2.00000
16 -8.2215 2.00000
17 -7.9345 2.00000
18 -7.7593 2.00000
19 -7.1409 2.00000
20 -6.8937 2.00000
21 -6.7591 2.00000
22 -6.5670 2.00000
23 -6.3220 2.00143
24 -6.2183 2.01197
25 -5.9642 1.98807
26 -0.0030 0.00000
27 0.1605 0.00000
28 0.4644 0.00000
29 0.6718 0.00000
30 0.7667 0.00000
31 1.0046 0.00000
32 1.1611 0.00000
33 1.3955 0.00000
34 1.5724 0.00000
35 1.6642 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0061 2.00000
3 -23.6782 2.00000
4 -23.3327 2.00000
5 -14.1113 2.00000
6 -13.4140 2.00000
7 -12.6510 2.00000
8 -11.6104 2.00000
9 -10.6081 2.00000
10 -9.7189 2.00000
11 -9.4607 2.00000
12 -9.2521 2.00000
13 -9.0379 2.00000
14 -8.5982 2.00000
15 -8.4595 2.00000
16 -8.2210 2.00000
17 -7.9378 2.00000
18 -7.7590 2.00000
19 -7.1406 2.00000
20 -6.8978 2.00000
21 -6.7618 2.00000
22 -6.5667 2.00000
23 -6.3185 2.00156
24 -6.2104 2.01371
25 -5.9629 1.98476
26 0.0230 0.00000
27 0.1331 0.00000
28 0.5841 0.00000
29 0.7075 0.00000
30 0.8398 0.00000
31 1.0170 0.00000
32 1.1950 0.00000
33 1.2558 0.00000
34 1.4587 0.00000
35 1.5257 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1920 2.00000
2 -24.0061 2.00000
3 -23.6782 2.00000
4 -23.3328 2.00000
5 -14.1115 2.00000
6 -13.4136 2.00000
7 -12.6511 2.00000
8 -11.6107 2.00000
9 -10.6083 2.00000
10 -9.7198 2.00000
11 -9.4592 2.00000
12 -9.2538 2.00000
13 -9.0364 2.00000
14 -8.5965 2.00000
15 -8.4601 2.00000
16 -8.2230 2.00000
17 -7.9380 2.00000
18 -7.7589 2.00000
19 -7.1394 2.00000
20 -6.8946 2.00000
21 -6.7624 2.00000
22 -6.5655 2.00000
23 -6.3182 2.00157
24 -6.2179 2.01206
25 -5.9583 1.97285
26 0.0282 0.00000
27 0.1444 0.00000
28 0.5150 0.00000
29 0.6791 0.00000
30 0.8153 0.00000
31 1.0034 0.00000
32 1.1051 0.00000
33 1.2719 0.00000
34 1.4459 0.00000
35 1.7531 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1918 2.00000
2 -24.0062 2.00000
3 -23.6781 2.00000
4 -23.3329 2.00000
5 -14.1118 2.00000
6 -13.4139 2.00000
7 -12.6501 2.00000
8 -11.6104 2.00000
9 -10.6099 2.00000
10 -9.7186 2.00000
11 -9.4610 2.00000
12 -9.2533 2.00000
13 -9.0364 2.00000
14 -8.5979 2.00000
15 -8.4567 2.00000
16 -8.2206 2.00000
17 -7.9350 2.00000
18 -7.7596 2.00000
19 -7.1427 2.00000
20 -6.8946 2.00000
21 -6.7587 2.00000
22 -6.5672 2.00000
23 -6.3239 2.00137
24 -6.2120 2.01334
25 -5.9683 1.99759
26 0.0135 0.00000
27 0.2401 0.00000
28 0.6142 0.00000
29 0.6599 0.00000
30 0.8028 0.00000
31 0.9787 0.00000
32 1.1814 0.00000
33 1.2586 0.00000
34 1.3888 0.00000
35 1.5546 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1916 2.00000
2 -24.0057 2.00000
3 -23.6777 2.00000
4 -23.3324 2.00000
5 -14.1113 2.00000
6 -13.4135 2.00000
7 -12.6509 2.00000
8 -11.6100 2.00000
9 -10.6074 2.00000
10 -9.7187 2.00000
11 -9.4610 2.00000
12 -9.2534 2.00000
13 -9.0354 2.00000
14 -8.5959 2.00000
15 -8.4594 2.00000
16 -8.2217 2.00000
17 -7.9380 2.00000
18 -7.7585 2.00000
19 -7.1407 2.00000
20 -6.8948 2.00000
21 -6.7616 2.00000
22 -6.5654 2.00000
23 -6.3193 2.00152
24 -6.2111 2.01354
25 -5.9620 1.98261
26 0.0542 0.00000
27 0.2010 0.00000
28 0.5784 0.00000
29 0.6548 0.00000
30 0.9429 0.00000
31 1.0730 0.00000
32 1.1347 0.00000
33 1.2802 0.00000
34 1.4147 0.00000
35 1.5327 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
13.679 -16.760 -0.038 -0.019 0.002 0.047 0.024 -0.003
-16.760 20.566 0.048 0.024 -0.003 -0.061 -0.031 0.003
-0.038 0.048 -10.242 0.015 -0.038 12.650 -0.020 0.051
-0.019 0.024 0.015 -10.252 0.065 -0.020 12.664 -0.087
0.002 -0.003 -0.038 0.065 -10.343 0.051 -0.087 12.785
0.047 -0.061 12.650 -0.020 0.051 -15.545 0.027 -0.069
0.024 -0.031 -0.020 12.664 -0.087 0.027 -15.562 0.116
-0.003 0.003 0.051 -0.087 12.785 -0.069 0.116 -15.725
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.131 0.066 -0.007 0.053 0.026 -0.003
0.577 0.140 0.122 0.062 -0.007 0.024 0.012 -0.001
0.131 0.122 2.263 -0.029 0.076 0.275 -0.020 0.052
0.066 0.062 -0.029 2.298 -0.130 -0.020 0.292 -0.089
-0.007 -0.007 0.076 -0.130 2.466 0.052 -0.089 0.413
0.053 0.024 0.275 -0.020 0.052 0.038 -0.006 0.015
0.026 0.012 -0.020 0.292 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.052 -0.089 0.413 0.015 -0.025 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 -2.13105 874.27912 -34.36252 -51.86555 -62.17866 -603.01033
Hartree 723.12544 1327.02444 756.73090 -51.74146 -31.22970 -425.56354
E(xc) -204.02970 -203.52393 -204.33586 0.04615 -0.06650 -0.38323
Local -1294.31521 -2759.88962 -1316.18603 109.61885 88.98814 1011.86493
n-local 16.92292 16.29914 16.04303 0.44064 -0.63856 -0.26258
augment 6.83618 6.79141 8.14314 -0.46911 0.31849 0.70924
Kinetic 742.54652 728.32278 763.18790 -5.95907 4.82430 16.57078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5118435 -3.1635925 -3.2463768 0.0704578 0.0175137 -0.0747334
in kB -5.6265961 -5.0686362 -5.2012713 0.1128859 0.0280600 -0.1197362
external PRESSURE = -5.2988345 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
-----------------------------------------------------------------------------------------------
-.281E+02 0.168E+03 0.565E+02 0.290E+02 -.184E+03 -.643E+02 -.825E+00 0.155E+02 0.780E+01 -.718E-04 0.166E-03 0.648E-03
-.549E+02 -.361E+02 0.141E+03 0.507E+02 0.308E+02 -.158E+03 0.424E+01 0.522E+01 0.169E+02 0.743E-03 0.566E-03 0.122E-02
0.128E+02 0.535E+02 -.130E+03 0.130E+00 -.548E+02 0.139E+03 -.130E+02 0.154E+01 -.958E+01 0.791E-04 -.266E-03 0.789E-04
0.104E+03 -.165E+03 0.208E+02 -.138E+03 0.175E+03 -.335E+02 0.342E+02 -.984E+01 0.126E+02 -.642E-03 0.599E-03 0.175E-03
0.110E+03 0.135E+03 0.116E+01 -.112E+03 -.137E+03 -.128E+01 0.272E+01 0.215E+01 0.692E-01 -.475E-03 -.200E-04 0.675E-03
-.157E+03 0.657E+02 0.155E+02 0.161E+03 -.667E+02 -.148E+02 -.366E+01 0.103E+01 -.691E+00 0.113E-02 -.178E-02 0.121E-02
0.831E+02 -.269E+02 -.144E+03 -.846E+02 0.284E+02 0.146E+03 0.148E+01 -.159E+01 -.265E+01 -.364E-04 0.526E-03 -.323E-03
-.191E+02 -.144E+03 0.397E+02 0.186E+02 0.147E+03 -.397E+02 0.426E+00 -.310E+01 0.329E-01 -.205E-03 0.262E-02 0.218E-03
0.901E+01 0.439E+02 -.236E+02 -.902E+01 -.466E+02 0.252E+02 0.955E-02 0.271E+01 -.166E+01 -.526E-04 -.714E-04 0.747E-04
0.439E+02 0.132E+02 0.277E+02 -.463E+02 -.130E+02 -.296E+02 0.245E+01 -.168E+00 0.195E+01 -.559E-04 -.210E-04 0.876E-04
-.323E+02 0.300E+02 0.311E+02 0.337E+02 -.318E+02 -.332E+02 -.148E+01 0.186E+01 0.216E+01 0.974E-04 -.136E-03 -.194E-04
-.415E+02 -.294E+00 -.309E+02 0.433E+02 0.928E+00 0.334E+02 -.181E+01 -.639E+00 -.248E+01 0.700E-04 -.244E-04 0.119E-03
0.480E+02 0.196E+01 -.188E+02 -.511E+02 -.237E+01 0.191E+02 0.314E+01 0.396E+00 -.387E+00 -.309E-04 0.379E-04 0.135E-04
-.108E+02 -.118E+02 -.461E+02 0.123E+02 0.123E+02 0.488E+02 -.150E+01 -.573E+00 -.272E+01 -.119E-05 0.589E-04 0.243E-04
0.293E+02 -.235E+02 0.231E+02 -.321E+02 0.243E+02 -.240E+02 0.290E+01 -.773E+00 0.916E+00 -.590E-05 0.118E-03 0.289E-05
-.271E+02 -.270E+02 0.251E+02 0.293E+02 0.285E+02 -.269E+02 -.213E+01 -.142E+01 0.182E+01 -.904E-06 0.118E-03 -.293E-04
-.180E+02 -.285E+02 -.249E+02 0.185E+02 0.294E+02 0.277E+02 -.472E+00 -.918E+00 -.278E+01 -.136E-04 0.100E-03 0.617E-04
-.703E+02 -.557E+02 0.126E+02 0.775E+02 0.590E+02 -.143E+02 -.729E+01 -.331E+01 0.181E+01 -.507E-03 -.120E-03 0.149E-03
-----------------------------------------------------------------------------------------------
-.194E+02 -.806E+01 -.231E+02 -.426E-13 -.142E-13 0.126E-12 0.194E+02 0.805E+01 0.231E+02 0.185E-04 0.247E-02 0.438E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64692 2.54504 4.77115 0.059601 0.023710 -0.037438
5.56667 4.76744 3.52649 0.017103 -0.042694 0.007219
3.25362 3.76438 6.72255 -0.089456 0.156734 0.124786
2.68071 6.40698 6.28561 0.043000 0.035114 -0.030962
3.27245 2.51301 5.66688 -0.031605 -0.087593 -0.053386
5.98025 3.36074 4.26930 -0.064459 -0.014101 0.014315
2.55838 5.13414 7.33043 0.064181 -0.098339 -0.062534
5.37811 6.39875 3.62521 -0.039730 0.015301 -0.009039
3.26777 1.24208 6.44296 0.000210 0.028155 -0.030122
2.10246 2.59624 4.74210 0.043583 0.006192 0.041503
6.66921 2.50300 3.27137 -0.004963 0.021355 0.021579
6.84177 3.67141 5.44793 -0.010246 -0.004888 -0.024751
1.09468 4.93964 7.51077 0.042764 -0.008647 -0.009347
3.26744 5.40780 8.61152 -0.014615 0.001540 -0.006042
4.00038 6.77047 3.18921 0.045154 -0.019256 -0.001311
6.38871 7.07285 2.76297 0.005292 0.007583 0.008806
5.57227 6.85354 5.04401 -0.021740 0.003372 -0.003190
3.55905 6.77767 6.09012 -0.044074 -0.023538 0.049915
-----------------------------------------------------------------------------------
total drift: -0.004633 -0.011725 0.016213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4377417973 eV
energy without entropy= -90.4537831280 energy(sigma->0) = -90.44308891
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.234 2.975 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.945 0.010 4.200
5 0.670 0.957 0.309 1.936
6 0.670 0.955 0.307 1.931
7 0.674 0.958 0.298 1.930
8 0.687 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.153
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 0.151
17 0.151 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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.352
User time (sec): 160.540
System time (sec): 0.812
Elapsed time (sec): 161.541
Maximum memory used (kb): 884932.
Average memory used (kb): N/A
Minor page faults: 141285
Major page faults: 0
Voluntary context switches: 2878