./iterations/neb0_image02_iter91_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 00:43:15
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 0.468 0.237 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.665- 7 1.64 5 1.64
4 0.279 0.634 0.599- 18 0.97 7 1.65
5 0.330 0.243 0.566- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.532 0.640 0.378- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.665 0.261 0.322- 6 1.48
12 0.683 0.354 0.549- 6 1.49
13 0.120 0.496 0.737- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.391 0.683 0.355- 8 1.49
16 0.619 0.697 0.272- 8 1.49
17 0.578 0.691 0.512- 8 1.50
18 0.340 0.708 0.614- 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)
0.467946240 0.237469440 0.478155110
0.540207780 0.475626260 0.374747900
0.330914040 0.374829210 0.664715530
0.279421270 0.634009290 0.599457430
0.329503930 0.243244750 0.566296810
0.594240520 0.331947190 0.431710330
0.264949520 0.516629010 0.715082060
0.531775290 0.640023150 0.378247660
0.324694990 0.120840080 0.651056960
0.213489930 0.249214760 0.472690370
0.664726010 0.260848310 0.322283850
0.683247010 0.354279530 0.548915950
0.119510540 0.495921700 0.737365260
0.338062100 0.558785660 0.837609340
0.390926150 0.682517450 0.355170520
0.618959660 0.696919330 0.271562460
0.577632230 0.691067970 0.511518120
0.339878920 0.708344870 0.614472360
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)
0.46794624 0.23746944 0.47815511
0.54020778 0.47562626 0.37474790
0.33091404 0.37482921 0.66471553
0.27942127 0.63400929 0.59945743
0.32950393 0.24324475 0.56629681
0.59424052 0.33194719 0.43171033
0.26494952 0.51662901 0.71508206
0.53177529 0.64002315 0.37824766
0.32469499 0.12084008 0.65105696
0.21348993 0.24921476 0.47269037
0.66472601 0.26084831 0.32228385
0.68324701 0.35427953 0.54891595
0.11951054 0.49592170 0.73736526
0.33806210 0.55878566 0.83760934
0.39092615 0.68251745 0.35517052
0.61895966 0.69691933 0.27156246
0.57763223 0.69106797 0.51151812
0.33987892 0.70834487 0.61447236
position of ions in cartesian coordinates (Angst):
4.67946240 2.37469440 4.78155110
5.40207780 4.75626260 3.74747900
3.30914040 3.74829210 6.64715530
2.79421270 6.34009290 5.99457430
3.29503930 2.43244750 5.66296810
5.94240520 3.31947190 4.31710330
2.64949520 5.16629010 7.15082060
5.31775290 6.40023150 3.78247660
3.24694990 1.20840080 6.51056960
2.13489930 2.49214760 4.72690370
6.64726010 2.60848310 3.22283850
6.83247010 3.54279530 5.48915950
1.19510540 4.95921700 7.37365260
3.38062100 5.58785660 8.37609340
3.90926150 6.82517450 3.55170520
6.18959660 6.96919330 2.71562460
5.77632230 6.91067970 5.11518120
3.39878920 7.08344870 6.14472360
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4065 (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) : 0.3679537E+03 (-0.1429534E+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 = 906.06593766
-Hartree energ DENC = -2700.39870363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90676801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00315254
eigenvalues EBANDS = -270.34194187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.95372562 eV
energy without entropy = 367.95687816 energy(sigma->0) = 367.95477647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3632685E+03 (-0.3485443E+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 = 906.06593766
-Hartree energ DENC = -2700.39870363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90676801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00475384
eigenvalues EBANDS = -633.61836166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.68521222 eV
energy without entropy = 4.68045838 energy(sigma->0) = 4.68362761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001783E+03 (-0.9984457E+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 = 906.06593766
-Hartree energ DENC = -2700.39870363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90676801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01821643
eigenvalues EBANDS = -733.81010501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49306854 eV
energy without entropy = -95.51128497 energy(sigma->0) = -95.49914068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4679553E+01 (-0.4668789E+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 = 906.06593766
-Hartree energ DENC = -2700.39870363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90676801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02519243
eigenvalues EBANDS = -738.49663393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17262147 eV
energy without entropy = -100.19781390 energy(sigma->0) = -100.18101894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9269007E-01 (-0.9264601E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6719371 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2700.39870363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90676801
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02472028
eigenvalues EBANDS = -738.58885185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26531154 eV
energy without entropy = -100.29003182 energy(sigma->0) = -100.27355163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8603692E+01 (-0.3089523E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1112404 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01
rms(prec ) = 0.13033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2803.38695270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64683353
PAW double counting = 3104.71222843 -3043.12541570
entropy T*S EENTRO = 0.02033802
eigenvalues EBANDS = -632.22974022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66161978 eV
energy without entropy = -91.68195780 energy(sigma->0) = -91.66839912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8225784E+00 (-0.1826816E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0232355 magnetization
Broyden mixing:
rms(total) = 0.48331E+00 rms(broyden)= 0.48324E+00
rms(prec ) = 0.59085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1404 1.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2829.78539240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73883804
PAW double counting = 4733.68534859 -4672.21526005
entropy T*S EENTRO = 0.01899294
eigenvalues EBANDS = -606.98265739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83904142 eV
energy without entropy = -90.85803436 energy(sigma->0) = -90.84537240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3866437E+00 (-0.5585702E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0463737 magnetization
Broyden mixing:
rms(total) = 0.16883E+00 rms(broyden)= 0.16881E+00
rms(prec ) = 0.23117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2032 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2844.87476415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97193913
PAW double counting = 5441.73560042 -5380.26784796
entropy T*S EENTRO = 0.01803017
eigenvalues EBANDS = -592.73644414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45239767 eV
energy without entropy = -90.47042784 energy(sigma->0) = -90.45840773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9001590E-01 (-0.1391875E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0498405 magnetization
Broyden mixing:
rms(total) = 0.43337E-01 rms(broyden)= 0.43314E-01
rms(prec ) = 0.87239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
2.3679 1.1085 1.1085 1.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2861.16745854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01074136
PAW double counting = 5750.01573936 -5688.60444353
entropy T*S EENTRO = 0.01781641
eigenvalues EBANDS = -577.33586569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36238178 eV
energy without entropy = -90.38019818 energy(sigma->0) = -90.36832058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6443587E-02 (-0.4730200E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0388946 magnetization
Broyden mixing:
rms(total) = 0.32223E-01 rms(broyden)= 0.32209E-01
rms(prec ) = 0.55206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
2.2845 2.2845 0.9105 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2870.10766317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38166331
PAW double counting = 5784.15829155 -5722.76104975
entropy T*S EENTRO = 0.01733235
eigenvalues EBANDS = -568.74560133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35593819 eV
energy without entropy = -90.37327054 energy(sigma->0) = -90.36171564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3680304E-02 (-0.7252535E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0410741 magnetization
Broyden mixing:
rms(total) = 0.14704E-01 rms(broyden)= 0.14702E-01
rms(prec ) = 0.33472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.6978 1.9437 1.0446 1.1563 1.2316 1.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2871.30588587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33822256
PAW double counting = 5731.76190973 -5670.33168980
entropy T*S EENTRO = 0.01724812
eigenvalues EBANDS = -567.54051209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35961849 eV
energy without entropy = -90.37686661 energy(sigma->0) = -90.36536787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3364415E-02 (-0.7123378E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0452949 magnetization
Broyden mixing:
rms(total) = 0.12974E-01 rms(broyden)= 0.12964E-01
rms(prec ) = 0.23450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
2.6948 2.5896 0.9532 1.1389 1.1389 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2873.79008976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40944332
PAW double counting = 5729.82726958 -5668.38370185
entropy T*S EENTRO = 0.01730187
eigenvalues EBANDS = -565.14429494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36298291 eV
energy without entropy = -90.38028478 energy(sigma->0) = -90.36875020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2781482E-02 (-0.1426857E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0444336 magnetization
Broyden mixing:
rms(total) = 0.79368E-02 rms(broyden)= 0.79357E-02
rms(prec ) = 0.15177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6716
3.4387 2.5203 2.1313 0.9325 1.0912 1.0912 1.0838 1.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2874.60459367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38972287
PAW double counting = 5709.34940782 -5647.90182057
entropy T*S EENTRO = 0.01714459
eigenvalues EBANDS = -564.31671429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36576439 eV
energy without entropy = -90.38290898 energy(sigma->0) = -90.37147925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3080352E-02 (-0.1347744E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0430193 magnetization
Broyden mixing:
rms(total) = 0.55881E-02 rms(broyden)= 0.55852E-02
rms(prec ) = 0.91066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
4.3839 2.4348 2.4348 1.0068 1.0068 1.1417 1.1417 1.0489 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.13305460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42894981
PAW double counting = 5721.76023243 -5660.31348379
entropy T*S EENTRO = 0.01701733
eigenvalues EBANDS = -562.82959478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36884474 eV
energy without entropy = -90.38586207 energy(sigma->0) = -90.37451718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2367250E-02 (-0.4089847E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0420166 magnetization
Broyden mixing:
rms(total) = 0.42374E-02 rms(broyden)= 0.42360E-02
rms(prec ) = 0.63250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7806
5.2185 2.6844 2.2764 1.4716 1.0685 1.0685 1.0867 1.0867 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.66075185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44223209
PAW double counting = 5726.64772741 -5665.20416026
entropy T*S EENTRO = 0.01702912
eigenvalues EBANDS = -562.31437736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37121199 eV
energy without entropy = -90.38824111 energy(sigma->0) = -90.37688836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1358102E-02 (-0.5872787E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0437430 magnetization
Broyden mixing:
rms(total) = 0.30885E-02 rms(broyden)= 0.30849E-02
rms(prec ) = 0.44207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
5.8578 2.9449 2.6419 1.8140 1.0354 1.0354 1.1533 1.1533 1.1947 0.9249
0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.56073772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42609238
PAW double counting = 5720.26944545 -5658.82168487
entropy T*S EENTRO = 0.01704678
eigenvalues EBANDS = -562.40382097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37257009 eV
energy without entropy = -90.38961687 energy(sigma->0) = -90.37825235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.8867090E-03 (-0.1598433E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0437900 magnetization
Broyden mixing:
rms(total) = 0.18879E-02 rms(broyden)= 0.18874E-02
rms(prec ) = 0.24456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
6.4066 3.0402 2.4902 2.0770 1.0248 1.0248 1.1315 1.1315 1.0587 0.9777
0.9777 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.64057952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42659636
PAW double counting = 5722.74496779 -5661.29757570
entropy T*S EENTRO = 0.01700407
eigenvalues EBANDS = -562.32495867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37345680 eV
energy without entropy = -90.39046087 energy(sigma->0) = -90.37912483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1500780E-03 (-0.3775740E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0435933 magnetization
Broyden mixing:
rms(total) = 0.10074E-02 rms(broyden)= 0.10069E-02
rms(prec ) = 0.13903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9104
6.6991 3.3242 2.4800 2.4800 1.5685 1.0226 1.0226 1.1464 1.1464 1.0768
1.0768 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.61601966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42507521
PAW double counting = 5722.67812128 -5661.23075387
entropy T*S EENTRO = 0.01700410
eigenvalues EBANDS = -562.34812279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37360688 eV
energy without entropy = -90.39061098 energy(sigma->0) = -90.37927491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.2200911E-03 (-0.3739729E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0433000 magnetization
Broyden mixing:
rms(total) = 0.39895E-03 rms(broyden)= 0.39813E-03
rms(prec ) = 0.58394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
7.3436 4.0413 2.6361 2.2877 1.6870 1.0147 1.0147 1.1032 1.1032 1.0695
1.0695 0.9578 0.8567 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.61571556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42530267
PAW double counting = 5723.94836691 -5662.50121466
entropy T*S EENTRO = 0.01699076
eigenvalues EBANDS = -562.34864596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37382697 eV
energy without entropy = -90.39081773 energy(sigma->0) = -90.37949056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3585641E-04 (-0.3023512E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0432560 magnetization
Broyden mixing:
rms(total) = 0.43835E-03 rms(broyden)= 0.43829E-03
rms(prec ) = 0.57669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9598
7.5154 4.1173 2.6617 2.1769 2.1769 1.0530 1.0530 1.2178 1.2178 1.2023
1.2023 0.9695 0.9695 0.9074 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.61468252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42539636
PAW double counting = 5724.08206928 -5662.63504559
entropy T*S EENTRO = 0.01699293
eigenvalues EBANDS = -562.34968214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37386283 eV
energy without entropy = -90.39085576 energy(sigma->0) = -90.37952714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5063745E-04 (-0.6705688E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0432255 magnetization
Broyden mixing:
rms(total) = 0.29748E-03 rms(broyden)= 0.29736E-03
rms(prec ) = 0.38294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
7.7387 4.5503 2.6693 2.6693 2.1609 1.6320 1.0333 1.0333 1.1411 1.1411
1.1012 1.1012 0.9300 0.9300 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.61125110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42557273
PAW double counting = 5723.52483488 -5662.07795295
entropy T*S EENTRO = 0.01700059
eigenvalues EBANDS = -562.35320648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37391347 eV
energy without entropy = -90.39091406 energy(sigma->0) = -90.37958033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1197411E-04 (-0.3844068E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0433179 magnetization
Broyden mixing:
rms(total) = 0.25401E-03 rms(broyden)= 0.25389E-03
rms(prec ) = 0.31851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9431
7.7873 4.6912 2.7727 2.7727 2.1898 1.7954 1.0712 1.0712 1.0617 1.0617
1.0871 1.0871 0.9777 0.9777 0.8989 0.8989 0.8300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.59401455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42461071
PAW double counting = 5723.05147103 -5661.60439340
entropy T*S EENTRO = 0.01699892
eigenvalues EBANDS = -562.36968700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37392544 eV
energy without entropy = -90.39092436 energy(sigma->0) = -90.37959175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2127599E-05 (-0.1209380E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0433179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.06593766
-Hartree energ DENC = -2876.59366663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42456828
PAW double counting = 5723.02226704 -5661.57517900
entropy T*S EENTRO = 0.01699607
eigenvalues EBANDS = -562.37000219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37392757 eV
energy without entropy = -90.39092364 energy(sigma->0) = -90.37959293
--------------------------------------------------------------------------------------------------------
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 -79.6401 2 -79.6455 3 -79.6884 4 -79.6492 5 -93.1285
6 -93.0612 7 -93.0162 8 -92.7140 9 -39.6705 10 -39.6431
11 -39.6239 12 -39.5998 13 -39.6042 14 -39.6769 15 -39.5853
16 -39.6382 17 -39.7317 18 -44.0101
E-fermi : -5.7503 XC(G=0): -2.6478 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2269 2.00000
2 -23.9996 2.00000
3 -23.6513 2.00000
4 -23.3262 2.00000
5 -14.0501 2.00000
6 -13.4216 2.00000
7 -12.5730 2.00000
8 -11.5443 2.00000
9 -10.5014 2.00000
10 -9.8485 2.00000
11 -9.4394 2.00000
12 -9.3465 2.00000
13 -8.9437 2.00000
14 -8.5914 2.00000
15 -8.4998 2.00000
16 -8.1908 2.00000
17 -7.8378 2.00000
18 -7.5911 2.00000
19 -7.0920 2.00000
20 -6.8945 2.00000
21 -6.8020 2.00000
22 -6.4424 2.00001
23 -6.3032 2.00066
24 -6.1450 2.01740
25 -5.9114 1.98280
26 -0.0098 0.00000
27 0.0799 0.00000
28 0.5853 0.00000
29 0.6382 0.00000
30 0.7064 0.00000
31 1.1731 0.00000
32 1.3729 0.00000
33 1.5400 0.00000
34 1.5861 0.00000
35 1.7810 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2274 2.00000
2 -24.0001 2.00000
3 -23.6517 2.00000
4 -23.3267 2.00000
5 -14.0503 2.00000
6 -13.4218 2.00000
7 -12.5735 2.00000
8 -11.5448 2.00000
9 -10.5008 2.00000
10 -9.8488 2.00000
11 -9.4411 2.00000
12 -9.3474 2.00000
13 -8.9436 2.00000
14 -8.5918 2.00000
15 -8.4994 2.00000
16 -8.1909 2.00000
17 -7.8388 2.00000
18 -7.5916 2.00000
19 -7.0946 2.00000
20 -6.8958 2.00000
21 -6.8032 2.00000
22 -6.4437 2.00001
23 -6.3048 2.00063
24 -6.1404 2.01872
25 -5.9158 1.99355
26 0.0556 0.00000
27 0.1629 0.00000
28 0.5289 0.00000
29 0.6945 0.00000
30 0.7407 0.00000
31 0.9510 0.00000
32 1.3091 0.00000
33 1.4608 0.00000
34 1.6530 0.00000
35 1.7560 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2275 2.00000
2 -24.0001 2.00000
3 -23.6517 2.00000
4 -23.3267 2.00000
5 -14.0497 2.00000
6 -13.4216 2.00000
7 -12.5755 2.00000
8 -11.5451 2.00000
9 -10.4980 2.00000
10 -9.8482 2.00000
11 -9.4391 2.00000
12 -9.3515 2.00000
13 -8.9432 2.00000
14 -8.5914 2.00000
15 -8.5038 2.00000
16 -8.1924 2.00000
17 -7.8402 2.00000
18 -7.5904 2.00000
19 -7.0925 2.00000
20 -6.8936 2.00000
21 -6.7989 2.00000
22 -6.4484 2.00001
23 -6.3021 2.00068
24 -6.1452 2.01736
25 -5.9058 1.96811
26 -0.0169 0.00000
27 0.1184 0.00000
28 0.5064 0.00000
29 0.6437 0.00000
30 0.9834 0.00000
31 1.0015 0.00000
32 1.1024 0.00000
33 1.5419 0.00000
34 1.6036 0.00000
35 1.6621 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2275 2.00000
2 -24.0001 2.00000
3 -23.6516 2.00000
4 -23.3266 2.00000
5 -14.0504 2.00000
6 -13.4217 2.00000
7 -12.5735 2.00000
8 -11.5450 2.00000
9 -10.5012 2.00000
10 -9.8493 2.00000
11 -9.4408 2.00000
12 -9.3464 2.00000
13 -8.9438 2.00000
14 -8.5913 2.00000
15 -8.5002 2.00000
16 -8.1912 2.00000
17 -7.8390 2.00000
18 -7.5920 2.00000
19 -7.0944 2.00000
20 -6.8924 2.00000
21 -6.8031 2.00000
22 -6.4439 2.00001
23 -6.3041 2.00064
24 -6.1456 2.01723
25 -5.9127 1.98607
26 0.0639 0.00000
27 0.1517 0.00000
28 0.4996 0.00000
29 0.6861 0.00000
30 0.7173 0.00000
31 1.0583 0.00000
32 1.2473 0.00000
33 1.4748 0.00000
34 1.6404 0.00000
35 1.6913 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2274 2.00000
2 -24.0002 2.00000
3 -23.6517 2.00000
4 -23.3266 2.00000
5 -14.0497 2.00000
6 -13.4216 2.00000
7 -12.5755 2.00000
8 -11.5449 2.00000
9 -10.4971 2.00000
10 -9.8480 2.00000
11 -9.4404 2.00000
12 -9.3520 2.00000
13 -8.9426 2.00000
14 -8.5913 2.00000
15 -8.5030 2.00000
16 -8.1919 2.00000
17 -7.8407 2.00000
18 -7.5901 2.00000
19 -7.0939 2.00000
20 -6.8945 2.00000
21 -6.7991 2.00000
22 -6.4490 2.00001
23 -6.3031 2.00066
24 -6.1395 2.01897
25 -5.9097 1.97865
26 0.0224 0.00000
27 0.1868 0.00000
28 0.5774 0.00000
29 0.6635 0.00000
30 0.8307 0.00000
31 1.0725 0.00000
32 1.1857 0.00000
33 1.3285 0.00000
34 1.5141 0.00000
35 1.6245 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2273 2.00000
2 -24.0001 2.00000
3 -23.6516 2.00000
4 -23.3268 2.00000
5 -14.0497 2.00000
6 -13.4214 2.00000
7 -12.5756 2.00000
8 -11.5453 2.00000
9 -10.4975 2.00000
10 -9.8486 2.00000
11 -9.4401 2.00000
12 -9.3510 2.00000
13 -8.9427 2.00000
14 -8.5907 2.00000
15 -8.5038 2.00000
16 -8.1922 2.00000
17 -7.8407 2.00000
18 -7.5905 2.00000
19 -7.0938 2.00000
20 -6.8912 2.00000
21 -6.7989 2.00000
22 -6.4493 2.00001
23 -6.3026 2.00067
24 -6.1450 2.01740
25 -5.9060 1.96863
26 0.0472 0.00000
27 0.1691 0.00000
28 0.4873 0.00000
29 0.6907 0.00000
30 0.8292 0.00000
31 1.0309 0.00000
32 1.1917 0.00000
33 1.4277 0.00000
34 1.5254 0.00000
35 1.6825 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2274 2.00000
2 -24.0001 2.00000
3 -23.6516 2.00000
4 -23.3268 2.00000
5 -14.0503 2.00000
6 -13.4217 2.00000
7 -12.5736 2.00000
8 -11.5449 2.00000
9 -10.5003 2.00000
10 -9.8491 2.00000
11 -9.4420 2.00000
12 -9.3469 2.00000
13 -8.9432 2.00000
14 -8.5912 2.00000
15 -8.4992 2.00000
16 -8.1908 2.00000
17 -7.8395 2.00000
18 -7.5918 2.00000
19 -7.0963 2.00000
20 -6.8932 2.00000
21 -6.8032 2.00000
22 -6.4446 2.00001
23 -6.3051 2.00063
24 -6.1401 2.01880
25 -5.9162 1.99442
26 0.0791 0.00000
27 0.2428 0.00000
28 0.5867 0.00000
29 0.6437 0.00000
30 0.8362 0.00000
31 0.9705 0.00000
32 1.2221 0.00000
33 1.3361 0.00000
34 1.4806 0.00000
35 1.6686 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2271 2.00000
2 -23.9996 2.00000
3 -23.6512 2.00000
4 -23.3264 2.00000
5 -14.0495 2.00000
6 -13.4213 2.00000
7 -12.5754 2.00000
8 -11.5447 2.00000
9 -10.4964 2.00000
10 -9.8482 2.00000
11 -9.4410 2.00000
12 -9.3512 2.00000
13 -8.9417 2.00000
14 -8.5901 2.00000
15 -8.5024 2.00000
16 -8.1915 2.00000
17 -7.8409 2.00000
18 -7.5896 2.00000
19 -7.0951 2.00000
20 -6.8916 2.00000
21 -6.7983 2.00000
22 -6.4496 2.00001
23 -6.3029 2.00066
24 -6.1389 2.01914
25 -5.9093 1.97748
26 0.0734 0.00000
27 0.2296 0.00000
28 0.5728 0.00000
29 0.6103 0.00000
30 0.9312 0.00000
31 1.1258 0.00000
32 1.1832 0.00000
33 1.3319 0.00000
34 1.4906 0.00000
35 1.6343 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
13.671 -16.750 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.750 20.552 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.038 12.652 -0.018 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.652 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.050 -0.083 12.770
0.059 -0.075 12.652 -0.018 0.050 -15.546 0.024 -0.068
0.025 -0.032 -0.018 12.652 -0.083 0.024 -15.546 0.111
-0.008 0.010 0.050 -0.083 12.770 -0.068 0.111 -15.705
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.069 -0.022 0.066 0.028 -0.009
0.572 0.140 0.153 0.065 -0.020 0.030 0.013 -0.004
0.164 0.153 2.276 -0.026 0.074 0.285 -0.018 0.052
0.069 0.065 -0.026 2.289 -0.122 -0.018 0.288 -0.085
-0.022 -0.020 0.074 -0.122 2.451 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -31.24458 1065.04150 -127.73309 -48.86313 -53.44041 -589.93635
Hartree 729.34232 1458.34036 688.92804 -58.11278 -36.09079 -434.67774
E(xc) -204.32490 -203.38879 -204.45305 0.11395 0.00068 -0.25877
Local -1283.18250 -3068.25902 -1157.02460 116.48339 90.26961 1016.34132
n-local 17.11964 16.51420 15.77656 0.37966 -0.44532 -0.28493
augment 7.52285 6.02922 8.24000 -0.68966 -0.00776 0.24093
Kinetic 754.36010 715.02808 766.04249 -9.20546 -0.34731 8.21463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8740149 -3.1614038 -2.6905965 0.1059765 -0.0612973 -0.3609300
in kB -4.6046815 -5.0651295 -4.3108128 0.1697931 -0.0982092 -0.5782738
external PRESSURE = -4.6602079 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.189E+03 0.601E+02 0.404E+02 -.208E+03 -.683E+02 -.256E+01 0.192E+02 0.822E+01 -.839E-04 -.195E-03 0.372E-03
-.475E+02 -.421E+02 0.135E+03 0.383E+02 0.379E+02 -.147E+03 0.917E+01 0.419E+01 0.123E+02 0.503E-03 0.364E-03 0.279E-03
0.181E+02 0.534E+02 -.141E+03 -.494E+01 -.553E+02 0.151E+03 -.132E+02 0.191E+01 -.972E+01 -.501E-03 -.308E-03 -.471E-04
0.103E+03 -.141E+03 0.429E+02 -.126E+03 0.134E+03 -.717E+02 0.228E+02 0.756E+01 0.288E+02 -.445E-03 0.363E-03 0.261E-04
0.115E+03 0.135E+03 -.668E+01 -.118E+03 -.138E+03 0.629E+01 0.255E+01 0.221E+01 0.395E+00 -.562E-03 -.605E-03 0.741E-04
-.165E+03 0.617E+02 0.264E+02 0.168E+03 -.625E+02 -.259E+02 -.371E+01 0.804E+00 -.423E+00 0.819E-03 -.623E-03 0.266E-03
0.857E+02 -.378E+02 -.147E+03 -.872E+02 0.396E+02 0.150E+03 0.156E+01 -.175E+01 -.291E+01 -.335E-03 0.877E-03 -.103E-03
-.327E+02 -.144E+03 0.476E+02 0.322E+02 0.148E+03 -.478E+02 0.403E+00 -.361E+01 0.167E+00 -.528E-04 0.115E-02 0.879E-04
0.106E+02 0.424E+02 -.264E+02 -.107E+02 -.450E+02 0.282E+02 0.989E-01 0.259E+01 -.180E+01 -.550E-04 -.532E-04 -.704E-05
0.445E+02 0.142E+02 0.277E+02 -.469E+02 -.140E+02 -.296E+02 0.244E+01 -.118E+00 0.199E+01 -.199E-04 -.513E-04 0.708E-04
-.333E+02 0.257E+02 0.348E+02 0.348E+02 -.273E+02 -.372E+02 -.153E+01 0.154E+01 0.237E+01 0.625E-04 -.733E-04 0.644E-05
-.434E+02 0.168E+01 -.303E+02 0.453E+02 -.118E+01 0.328E+02 -.188E+01 -.457E+00 -.249E+01 0.685E-04 -.378E-04 0.249E-04
0.485E+02 0.902E+00 -.203E+02 -.516E+02 -.135E+01 0.208E+02 0.313E+01 0.422E+00 -.474E+00 -.636E-05 0.281E-04 0.785E-05
-.117E+02 -.160E+02 -.468E+02 0.133E+02 0.168E+02 0.494E+02 -.155E+01 -.882E+00 -.261E+01 -.292E-04 0.588E-04 0.263E-04
0.278E+02 -.261E+02 0.237E+02 -.308E+02 0.270E+02 -.243E+02 0.301E+01 -.867E+00 0.459E+00 0.564E-04 0.899E-04 0.412E-04
-.248E+02 -.249E+02 0.307E+02 0.267E+02 0.261E+02 -.329E+02 -.181E+01 -.120E+01 0.223E+01 -.295E-04 0.811E-04 0.269E-04
-.246E+02 -.286E+02 -.245E+02 0.256E+02 0.297E+02 0.271E+02 -.961E+00 -.103E+01 -.267E+01 -.421E-04 0.724E-04 -.391E-04
-.461E+02 -.866E+02 -.175E+02 0.512E+02 0.930E+02 0.186E+02 -.510E+01 -.649E+01 -.107E+01 -.302E-03 -.280E-03 -.571E-04
-----------------------------------------------------------------------------------------------
-.129E+02 -.241E+02 -.327E+02 -.711E-14 0.995E-13 0.355E-13 0.129E+02 0.241E+02 0.327E+02 -.955E-03 0.858E-03 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67946 2.37469 4.78155 0.005362 0.006328 -0.009467
5.40208 4.75626 3.74748 0.034995 0.000363 -0.032860
3.30914 3.74829 6.64716 -0.019479 -0.043448 -0.017976
2.79421 6.34009 5.99457 -0.082957 0.018143 0.024764
3.29504 2.43245 5.66297 -0.017093 -0.001440 0.005703
5.94241 3.31947 4.31710 -0.021759 0.013005 0.004453
2.64950 5.16629 7.15082 -0.002721 0.053584 0.002319
5.31775 6.40023 3.78248 -0.070852 0.020421 -0.022055
3.24695 1.20840 6.51057 0.002821 0.030127 -0.019859
2.13490 2.49215 4.72690 0.014424 0.017426 0.043451
6.64726 2.60848 3.22284 -0.002045 -0.030873 -0.030092
6.83247 3.54280 5.48916 0.033972 0.045378 0.030059
1.19511 4.95922 7.37365 -0.004781 -0.025332 0.020935
3.38062 5.58786 8.37609 -0.015394 -0.027594 0.059896
3.90926 6.82517 3.55171 0.059239 0.004558 -0.055117
6.18960 6.96919 2.71562 0.055930 -0.013788 0.001689
5.77632 6.91068 5.11518 0.002292 0.008381 -0.024725
3.39879 7.08345 6.14472 0.028046 -0.075237 0.018881
-----------------------------------------------------------------------------------
total drift: 0.002733 -0.007904 -0.010285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3739275683 eV
energy without entropy= -90.3909236414 energy(sigma->0) = -90.37959293
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.232 2.979 0.005 4.216
3 1.235 2.977 0.005 4.216
4 1.244 2.949 0.010 4.203
5 0.671 0.955 0.306 1.932
6 0.671 0.959 0.309 1.939
7 0.673 0.962 0.301 1.937
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 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 162.814
User time (sec): 162.014
System time (sec): 0.800
Elapsed time (sec): 163.154
Maximum memory used (kb): 890448.
Average memory used (kb): N/A
Minor page faults: 125375
Major page faults: 0
Voluntary context switches: 5510