iterations/neb0_image06_iter144_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:12:05
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 0.472 0.232 0.484- 6 1.64 5 1.65
2 0.575 0.477 0.435- 6 1.61 8 1.62
3 0.310 0.352 0.667- 5 1.64 7 1.64
4 0.333 0.569 0.511- 7 1.68 8 1.70
5 0.332 0.222 0.569- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.606 0.320 0.450- 12 1.47 11 1.47 2 1.61 1 1.64
7 0.284 0.514 0.661- 14 1.50 13 1.51 3 1.64 4 1.68
8 0.485 0.612 0.447- 16 1.48 17 1.52 2 1.62 4 1.70
9 0.332 0.106 0.661- 5 1.49
10 0.220 0.217 0.470- 5 1.49
11 0.660 0.273 0.322- 6 1.47
12 0.703 0.309 0.560- 6 1.47
13 0.139 0.537 0.694- 7 1.51
14 0.370 0.588 0.758- 7 1.50
15 0.395 0.811 0.499- 18 0.77
16 0.475 0.665 0.309- 8 1.48
17 0.586 0.697 0.521- 8 1.52
18 0.332 0.769 0.512- 15 0.77
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)
0.472298440 0.231578980 0.483870690
0.575330680 0.477446460 0.434875840
0.309949820 0.351677990 0.667183720
0.333148480 0.569212440 0.511107510
0.331616730 0.222412950 0.568863950
0.606183920 0.320187400 0.450369940
0.284062660 0.513608170 0.661373000
0.484957430 0.611897990 0.446708190
0.332429290 0.105996190 0.661457690
0.220331740 0.216919670 0.470237540
0.659815040 0.273131520 0.321966930
0.703450340 0.309435140 0.559628130
0.138956340 0.537320460 0.693634840
0.370494810 0.588011090 0.758240280
0.394742330 0.811423830 0.498957640
0.474597570 0.665400600 0.309383110
0.585676600 0.697375720 0.521407250
0.332043750 0.769481240 0.511791740
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)
0.47229844 0.23157898 0.48387069
0.57533068 0.47744646 0.43487584
0.30994982 0.35167799 0.66718372
0.33314848 0.56921244 0.51110751
0.33161673 0.22241295 0.56886395
0.60618392 0.32018740 0.45036994
0.28406266 0.51360817 0.66137300
0.48495743 0.61189799 0.44670819
0.33242929 0.10599619 0.66145769
0.22033174 0.21691967 0.47023754
0.65981504 0.27313152 0.32196693
0.70345034 0.30943514 0.55962813
0.13895634 0.53732046 0.69363484
0.37049481 0.58801109 0.75824028
0.39474233 0.81142383 0.49895764
0.47459757 0.66540060 0.30938311
0.58567660 0.69737572 0.52140725
0.33204375 0.76948124 0.51179174
position of ions in cartesian coordinates (Angst):
4.72298440 2.31578980 4.83870690
5.75330680 4.77446460 4.34875840
3.09949820 3.51677990 6.67183720
3.33148480 5.69212440 5.11107510
3.31616730 2.22412950 5.68863950
6.06183920 3.20187400 4.50369940
2.84062660 5.13608170 6.61373000
4.84957430 6.11897990 4.46708190
3.32429290 1.05996190 6.61457690
2.20331740 2.16919670 4.70237540
6.59815040 2.73131520 3.21966930
7.03450340 3.09435140 5.59628130
1.38956340 5.37320460 6.93634840
3.70494810 5.88011090 7.58240280
3.94742330 8.11423830 4.98957640
4.74597570 6.65400600 3.09383110
5.85676600 6.97375720 5.21407250
3.32043750 7.69481240 5.11791740
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1349
Maximum index for augmentation-charges 4063 (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 : 640
total energy-change (2. order) : 0.3720365E+03 (-0.1435032E+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 = 1141.98528712
-Hartree energ DENC = -2931.98230805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53603047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01838110
eigenvalues EBANDS = -271.20891330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.03653314 eV
energy without entropy = 372.05491423 energy(sigma->0) = 372.04266017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3682921E+03 (-0.3562477E+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 = 1141.98528712
-Hartree energ DENC = -2931.98230805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53603047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00324376
eigenvalues EBANDS = -639.52266493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.74440636 eV
energy without entropy = 3.74116260 energy(sigma->0) = 3.74332510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9968801E+02 (-0.9935996E+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 = 1141.98528712
-Hartree energ DENC = -2931.98230805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53603047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01919207
eigenvalues EBANDS = -739.22662188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.94360228 eV
energy without entropy = -95.96279435 energy(sigma->0) = -95.94999964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4442161E+01 (-0.4429854E+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 = 1141.98528712
-Hartree energ DENC = -2931.98230805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53603047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02663776
eigenvalues EBANDS = -743.67622818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38576289 eV
energy without entropy = -100.41240065 energy(sigma->0) = -100.39464214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8771077E-01 (-0.8766902E-01)
number of electron 50.0000047 magnetization
augmentation part 2.6920361 magnetization
Broyden mixing:
rms(total) = 0.22645E+01 rms(broyden)= 0.22636E+01
rms(prec ) = 0.27641E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -2931.98230805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53603047
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02632429
eigenvalues EBANDS = -743.76362548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.47347366 eV
energy without entropy = -100.49979795 energy(sigma->0) = -100.48224843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8559295E+01 (-0.3048145E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1263127 magnetization
Broyden mixing:
rms(total) = 0.11879E+01 rms(broyden)= 0.11875E+01
rms(prec ) = 0.13187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
1.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3033.38383390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.25714511
PAW double counting = 3153.11465161 -3091.48876315
entropy T*S EENTRO = 0.01808126
eigenvalues EBANDS = -639.05189815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.91417891 eV
energy without entropy = -91.93226017 energy(sigma->0) = -91.92020600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8381686E+00 (-0.1711583E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0372050 magnetization
Broyden mixing:
rms(total) = 0.48159E+00 rms(broyden)= 0.48152E+00
rms(prec ) = 0.58650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
1.1167 1.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3060.13747166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.38366659
PAW double counting = 4870.20502205 -4808.70314371
entropy T*S EENTRO = 0.01401768
eigenvalues EBANDS = -613.45853961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07601034 eV
energy without entropy = -91.09002802 energy(sigma->0) = -91.08068290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3786424E+00 (-0.5540843E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0586788 magnetization
Broyden mixing:
rms(total) = 0.16712E+00 rms(broyden)= 0.16710E+00
rms(prec ) = 0.22753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1805 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3075.73542270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63473708
PAW double counting = 5623.42686404 -5561.92725784
entropy T*S EENTRO = 0.01236969
eigenvalues EBANDS = -598.72909649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69736791 eV
energy without entropy = -90.70973760 energy(sigma->0) = -90.70149114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8774224E-01 (-0.1303921E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0599883 magnetization
Broyden mixing:
rms(total) = 0.42744E-01 rms(broyden)= 0.42720E-01
rms(prec ) = 0.86827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.3761 1.0938 1.0938 1.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3091.94834889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63893372
PAW double counting = 5919.86233545 -5858.41835849
entropy T*S EENTRO = 0.01200661
eigenvalues EBANDS = -583.37663240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60962567 eV
energy without entropy = -90.62163229 energy(sigma->0) = -90.61362788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9754773E-02 (-0.3340550E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0518771 magnetization
Broyden mixing:
rms(total) = 0.27968E-01 rms(broyden)= 0.27958E-01
rms(prec ) = 0.54173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
2.4855 2.4855 0.9417 1.1415 1.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3100.61613435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98182807
PAW double counting = 5939.08643253 -5877.65294888
entropy T*S EENTRO = 0.01193324
eigenvalues EBANDS = -575.03141984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59987090 eV
energy without entropy = -90.61180414 energy(sigma->0) = -90.60384865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3724546E-02 (-0.8462039E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0565184 magnetization
Broyden mixing:
rms(total) = 0.13841E-01 rms(broyden)= 0.13834E-01
rms(prec ) = 0.30059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
2.6178 2.1679 0.9763 1.3375 1.1669 1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3103.64514890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96838008
PAW double counting = 5863.49745478 -5802.02555670
entropy T*S EENTRO = 0.01189898
eigenvalues EBANDS = -572.03106199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60359545 eV
energy without entropy = -90.61549443 energy(sigma->0) = -90.60756177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2620690E-02 (-0.1758935E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0554706 magnetization
Broyden mixing:
rms(total) = 0.82737E-02 rms(broyden)= 0.82726E-02
rms(prec ) = 0.19943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
3.3675 2.4723 1.9796 1.1210 1.1210 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3105.87837220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04452995
PAW double counting = 5880.54407300 -5819.07144559
entropy T*S EENTRO = 0.01186744
eigenvalues EBANDS = -569.87730704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60621614 eV
energy without entropy = -90.61808357 energy(sigma->0) = -90.61017195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4009697E-02 (-0.1705171E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0563400 magnetization
Broyden mixing:
rms(total) = 0.71711E-02 rms(broyden)= 0.71692E-02
rms(prec ) = 0.12202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
3.4909 2.5022 2.1392 0.9292 1.1150 1.1150 1.2076 1.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3107.73335632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05458214
PAW double counting = 5871.05430667 -5809.57180755
entropy T*S EENTRO = 0.01185181
eigenvalues EBANDS = -568.04624089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61022583 eV
energy without entropy = -90.62207764 energy(sigma->0) = -90.61417643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3358165E-02 (-0.1382381E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0544398 magnetization
Broyden mixing:
rms(total) = 0.45294E-02 rms(broyden)= 0.45246E-02
rms(prec ) = 0.75962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
4.9479 2.6431 2.2772 1.1154 1.1154 1.1567 1.1567 1.0443 0.8331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.64421224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07383251
PAW double counting = 5878.83838660 -5817.36134644
entropy T*S EENTRO = 0.01187128
eigenvalues EBANDS = -567.15255403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61358400 eV
energy without entropy = -90.62545528 energy(sigma->0) = -90.61754109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1652070E-02 (-0.2860822E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0543164 magnetization
Broyden mixing:
rms(total) = 0.42235E-02 rms(broyden)= 0.42231E-02
rms(prec ) = 0.60616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
5.6306 2.7116 2.3797 1.6719 1.0920 1.0920 0.9434 0.9434 0.9999 0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.89826071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07356561
PAW double counting = 5880.44114600 -5818.96372339
entropy T*S EENTRO = 0.01186846
eigenvalues EBANDS = -566.90027036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61523607 eV
energy without entropy = -90.62710453 energy(sigma->0) = -90.61919222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1491885E-02 (-0.4082222E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0547743 magnetization
Broyden mixing:
rms(total) = 0.20945E-02 rms(broyden)= 0.20920E-02
rms(prec ) = 0.31656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9733
6.6769 3.0937 2.6029 1.9423 1.1517 1.1517 1.2141 0.9661 0.8826 1.0122
1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.91494879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06859175
PAW double counting = 5879.43639515 -5817.95859918
entropy T*S EENTRO = 0.01186525
eigenvalues EBANDS = -566.88047045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61672795 eV
energy without entropy = -90.62859321 energy(sigma->0) = -90.62068304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8488189E-03 (-0.1380994E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0553489 magnetization
Broyden mixing:
rms(total) = 0.13407E-02 rms(broyden)= 0.13396E-02
rms(prec ) = 0.17851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
6.9753 3.2451 2.4941 2.1106 1.1385 1.1385 1.2098 0.9032 1.0712 1.0712
0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.81857644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06093545
PAW double counting = 5877.56873426 -5816.08989936
entropy T*S EENTRO = 0.01187182
eigenvalues EBANDS = -566.97108082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61757677 eV
energy without entropy = -90.62944859 energy(sigma->0) = -90.62153404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2263959E-03 (-0.2725128E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0553604 magnetization
Broyden mixing:
rms(total) = 0.81933E-03 rms(broyden)= 0.81911E-03
rms(prec ) = 0.11060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9862
7.3015 3.6617 2.5210 2.5210 1.5808 1.0047 1.0047 1.1614 1.1614 1.0521
1.0521 0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.79033178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05933928
PAW double counting = 5877.37753545 -5815.89868481
entropy T*S EENTRO = 0.01187137
eigenvalues EBANDS = -566.99797099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61780317 eV
energy without entropy = -90.62967454 energy(sigma->0) = -90.62176029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1684508E-03 (-0.1827611E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0551943 magnetization
Broyden mixing:
rms(total) = 0.30369E-03 rms(broyden)= 0.30346E-03
rms(prec ) = 0.44283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.5315 4.0378 2.5829 2.4497 1.8127 1.0212 1.0212 1.1131 1.1131 1.1043
0.9613 0.8887 1.0353 1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.79314515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05983855
PAW double counting = 5878.00572185 -5816.52710018
entropy T*S EENTRO = 0.01187167
eigenvalues EBANDS = -566.99559666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61797162 eV
energy without entropy = -90.62984328 energy(sigma->0) = -90.62192884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3729341E-04 (-0.4530562E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0551217 magnetization
Broyden mixing:
rms(total) = 0.19220E-03 rms(broyden)= 0.19211E-03
rms(prec ) = 0.28556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9923
7.6358 4.4506 2.5411 2.5411 1.8008 0.9896 0.9896 1.3180 1.3180 1.1393
1.1393 1.1449 0.9730 0.9516 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.80019217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06050950
PAW double counting = 5878.42425649 -5816.94568205
entropy T*S EENTRO = 0.01187222
eigenvalues EBANDS = -566.98921122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61800891 eV
energy without entropy = -90.62988113 energy(sigma->0) = -90.62196632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.2665078E-04 (-0.2929128E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0551298 magnetization
Broyden mixing:
rms(total) = 0.12314E-03 rms(broyden)= 0.12308E-03
rms(prec ) = 0.17792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0335
7.9076 4.7658 2.7810 2.7310 1.9496 1.9496 1.1403 1.1403 0.9969 0.9969
1.1478 1.1478 1.0244 1.0244 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.79446967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06021201
PAW double counting = 5878.13293551 -5816.65428567
entropy T*S EENTRO = 0.01187276
eigenvalues EBANDS = -566.99473881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61803556 eV
energy without entropy = -90.62990832 energy(sigma->0) = -90.62199315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1208318E-04 (-0.2081442E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0551145 magnetization
Broyden mixing:
rms(total) = 0.12183E-03 rms(broyden)= 0.12179E-03
rms(prec ) = 0.15490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
7.9431 4.9217 2.8163 2.4662 2.4662 1.7879 1.4069 1.4069 0.9995 0.9995
1.1767 1.1767 1.0695 1.0695 0.9339 0.9339 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.80148573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06055231
PAW double counting = 5878.16304651 -5816.68445932
entropy T*S EENTRO = 0.01187255
eigenvalues EBANDS = -566.98801228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61804764 eV
energy without entropy = -90.62992019 energy(sigma->0) = -90.62200516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2399074E-05 (-0.8755879E-07)
number of electron 50.0000042 magnetization
augmentation part 2.0551145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.98528712
-Hartree energ DENC = -3108.80516568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06075782
PAW double counting = 5878.24532080 -5816.76679455
entropy T*S EENTRO = 0.01187184
eigenvalues EBANDS = -566.98447859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61805004 eV
energy without entropy = -90.62992188 energy(sigma->0) = -90.62200732
--------------------------------------------------------------------------------------------------------
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 -79.6873 2 -79.6034 3 -79.7886 4 -79.6940 5 -93.1410
6 -92.9114 7 -93.3275 8 -93.2406 9 -39.6691 10 -39.6482
11 -39.5650 12 -39.5663 13 -39.8936 14 -39.7375 15 -40.8190
16 -39.7331 17 -39.4672 18 -41.0156
E-fermi : -5.5768 XC(G=0): -2.5613 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3361 2.00000
2 -23.8620 2.00000
3 -23.7110 2.00000
4 -23.2241 2.00000
5 -14.2586 2.00000
6 -13.1953 2.00000
7 -12.9177 2.00000
8 -11.1871 2.00000
9 -10.8055 2.00000
10 -9.7550 2.00000
11 -9.6164 2.00000
12 -9.3104 2.00000
13 -9.2734 2.00000
14 -8.8140 2.00000
15 -8.6819 2.00000
16 -8.3826 2.00000
17 -8.0947 2.00000
18 -7.6048 2.00000
19 -7.5286 2.00000
20 -7.1918 2.00000
21 -7.0247 2.00000
22 -6.5653 2.00000
23 -6.2647 2.00001
24 -6.1295 2.00066
25 -5.7426 1.99415
26 0.1220 0.00000
27 0.1364 0.00000
28 0.3497 0.00000
29 0.6430 0.00000
30 0.9076 0.00000
31 1.3023 0.00000
32 1.4238 0.00000
33 1.4790 0.00000
34 1.6488 0.00000
35 1.6876 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3365 2.00000
2 -23.8625 2.00000
3 -23.7116 2.00000
4 -23.2246 2.00000
5 -14.2588 2.00000
6 -13.1956 2.00000
7 -12.9182 2.00000
8 -11.1876 2.00000
9 -10.8056 2.00000
10 -9.7533 2.00000
11 -9.6178 2.00000
12 -9.3131 2.00000
13 -9.2740 2.00000
14 -8.8143 2.00000
15 -8.6812 2.00000
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18 -7.6055 2.00000
19 -7.5302 2.00000
20 -7.1924 2.00000
21 -7.0262 2.00000
22 -6.5664 2.00000
23 -6.2639 2.00001
24 -6.1312 2.00063
25 -5.7453 2.00012
26 0.1191 0.00000
27 0.2901 0.00000
28 0.3884 0.00000
29 0.6935 0.00000
30 0.8354 0.00000
31 1.0819 0.00000
32 1.3288 0.00000
33 1.5240 0.00000
34 1.6102 0.00000
35 1.7342 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3366 2.00000
2 -23.8624 2.00000
3 -23.7115 2.00000
4 -23.2246 2.00000
5 -14.2571 2.00000
6 -13.1972 2.00000
7 -12.9225 2.00000
8 -11.1756 2.00000
9 -10.7939 2.00000
10 -9.8026 2.00000
11 -9.6142 2.00000
12 -9.3158 2.00000
13 -9.2797 2.00000
14 -8.8003 2.00000
15 -8.6732 2.00000
16 -8.3383 2.00000
17 -8.1214 2.00000
18 -7.6030 2.00000
19 -7.5278 2.00000
20 -7.1808 2.00000
21 -7.0244 2.00000
22 -6.5935 2.00000
23 -6.2642 2.00001
24 -6.1317 2.00062
25 -5.7444 1.99813
26 0.1855 0.00000
27 0.2845 0.00000
28 0.3717 0.00000
29 0.5694 0.00000
30 0.9324 0.00000
31 1.1942 0.00000
32 1.3088 0.00000
33 1.5808 0.00000
34 1.6597 0.00000
35 1.7149 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3365 2.00000
2 -23.8625 2.00000
3 -23.7115 2.00000
4 -23.2246 2.00000
5 -14.2588 2.00000
6 -13.1956 2.00000
7 -12.9180 2.00000
8 -11.1876 2.00000
9 -10.8059 2.00000
10 -9.7552 2.00000
11 -9.6172 2.00000
12 -9.3110 2.00000
13 -9.2739 2.00000
14 -8.8139 2.00000
15 -8.6824 2.00000
16 -8.3832 2.00000
17 -8.0955 2.00000
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19 -7.5293 2.00000
20 -7.1927 2.00000
21 -7.0243 2.00000
22 -6.5663 2.00000
23 -6.2666 2.00001
24 -6.1299 2.00065
25 -5.7438 1.99694
26 0.1014 0.00000
27 0.2242 0.00000
28 0.5175 0.00000
29 0.6186 0.00000
30 0.7976 0.00000
31 0.9401 0.00000
32 1.3246 0.00000
33 1.5683 0.00000
34 1.7841 0.00000
35 1.8777 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3365 2.00000
2 -23.8624 2.00000
3 -23.7114 2.00000
4 -23.2246 2.00000
5 -14.2571 2.00000
6 -13.1971 2.00000
7 -12.9227 2.00000
8 -11.1755 2.00000
9 -10.7934 2.00000
10 -9.8005 2.00000
11 -9.6149 2.00000
12 -9.3176 2.00000
13 -9.2802 2.00000
14 -8.8001 2.00000
15 -8.6723 2.00000
16 -8.3377 2.00000
17 -8.1216 2.00000
18 -7.6028 2.00000
19 -7.5286 2.00000
20 -7.1806 2.00000
21 -7.0254 2.00000
22 -6.5936 2.00000
23 -6.2626 2.00001
24 -6.1329 2.00060
25 -5.7464 2.00255
26 0.1903 0.00000
27 0.4056 0.00000
28 0.5080 0.00000
29 0.6084 0.00000
30 0.9133 0.00000
31 0.9952 0.00000
32 1.3197 0.00000
33 1.3983 0.00000
34 1.5569 0.00000
35 1.6382 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3365 2.00000
2 -23.8625 2.00000
3 -23.7115 2.00000
4 -23.2245 2.00000
5 -14.2571 2.00000
6 -13.1971 2.00000
7 -12.9225 2.00000
8 -11.1755 2.00000
9 -10.7938 2.00000
10 -9.8024 2.00000
11 -9.6144 2.00000
12 -9.3157 2.00000
13 -9.2800 2.00000
14 -8.7997 2.00000
15 -8.6733 2.00000
16 -8.3383 2.00000
17 -8.1216 2.00000
18 -7.6028 2.00000
19 -7.5281 2.00000
20 -7.1807 2.00000
21 -7.0236 2.00000
22 -6.5937 2.00000
23 -6.2652 2.00001
24 -6.1312 2.00063
25 -5.7450 1.99961
26 0.1537 0.00000
27 0.3238 0.00000
28 0.4846 0.00000
29 0.6548 0.00000
30 0.9039 0.00000
31 1.1065 0.00000
32 1.2411 0.00000
33 1.4183 0.00000
34 1.6395 0.00000
35 1.6601 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3365 2.00000
2 -23.8624 2.00000
3 -23.7115 2.00000
4 -23.2246 2.00000
5 -14.2588 2.00000
6 -13.1956 2.00000
7 -12.9182 2.00000
8 -11.1875 2.00000
9 -10.8054 2.00000
10 -9.7531 2.00000
11 -9.6179 2.00000
12 -9.3133 2.00000
13 -9.2743 2.00000
14 -8.8136 2.00000
15 -8.6811 2.00000
16 -8.3829 2.00000
17 -8.0956 2.00000
18 -7.6054 2.00000
19 -7.5303 2.00000
20 -7.1923 2.00000
21 -7.0255 2.00000
22 -6.5663 2.00000
23 -6.2648 2.00001
24 -6.1309 2.00064
25 -5.7456 2.00086
26 0.0910 0.00000
27 0.2810 0.00000
28 0.5471 0.00000
29 0.8283 0.00000
30 0.8762 0.00000
31 0.9707 0.00000
32 1.2217 0.00000
33 1.3652 0.00000
34 1.5163 0.00000
35 1.7141 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3361 2.00000
2 -23.8621 2.00000
3 -23.7111 2.00000
4 -23.2242 2.00000
5 -14.2569 2.00000
6 -13.1969 2.00000
7 -12.9225 2.00000
8 -11.1751 2.00000
9 -10.7930 2.00000
10 -9.8002 2.00000
11 -9.6149 2.00000
12 -9.3173 2.00000
13 -9.2802 2.00000
14 -8.7991 2.00000
15 -8.6719 2.00000
16 -8.3375 2.00000
17 -8.1214 2.00000
18 -7.6021 2.00000
19 -7.5280 2.00000
20 -7.1799 2.00000
21 -7.0242 2.00000
22 -6.5928 2.00000
23 -6.2630 2.00001
24 -6.1320 2.00062
25 -5.7463 2.00248
26 0.1489 0.00000
27 0.3852 0.00000
28 0.6174 0.00000
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30 1.0066 0.00000
31 1.0966 0.00000
32 1.2131 0.00000
33 1.3465 0.00000
34 1.5038 0.00000
35 1.6485 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.038 -0.025 0.003 0.047 0.032 -0.003
-16.762 20.567 0.048 0.032 -0.003 -0.060 -0.041 0.004
-0.038 0.048 -10.251 0.012 -0.044 12.663 -0.016 0.059
-0.025 0.032 0.012 -10.246 0.057 -0.016 12.656 -0.076
0.003 -0.003 -0.044 0.057 -10.348 0.059 -0.076 12.792
0.047 -0.060 12.663 -0.016 0.059 -15.561 0.021 -0.080
0.032 -0.041 -0.016 12.656 -0.076 0.021 -15.553 0.102
-0.003 0.004 0.059 -0.076 12.792 -0.080 0.102 -15.735
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.133 0.083 -0.008 0.054 0.034 -0.004
0.574 0.140 0.122 0.082 -0.009 0.025 0.016 -0.002
0.133 0.122 2.268 -0.028 0.089 0.282 -0.017 0.061
0.083 0.082 -0.028 2.281 -0.107 -0.017 0.280 -0.077
-0.008 -0.009 0.089 -0.107 2.472 0.061 -0.077 0.417
0.054 0.025 0.282 -0.017 0.061 0.039 -0.005 0.017
0.034 0.016 -0.017 0.280 -0.077 -0.005 0.040 -0.021
-0.004 -0.002 0.061 -0.077 0.417 0.017 -0.021 0.079
------------------------ 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 306.86524 1248.68353 -413.56562 -71.67925 -89.73593 -669.85151
Hartree 970.19122 1686.16670 452.43391 -52.78328 -66.43067 -440.50319
E(xc) -204.52016 -204.02231 -205.14506 -0.02771 -0.02661 -0.57877
Local -1850.60758 -3493.67191 -632.69082 124.59432 154.46416 1090.11587
n-local 15.11597 14.57512 15.24800 0.51864 -0.19826 0.00286
augment 7.30175 6.98537 8.00629 -0.07320 0.06010 0.70301
Kinetic 742.47753 736.51232 765.06060 -3.54940 2.47963 21.87225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6429749 2.7618849 -3.1196424 -2.9998629 0.6124307 1.7605265
in kB -9.0410465 4.4250293 -4.9982203 -4.8063124 0.9812227 2.8206756
external PRESSURE = -3.2047458 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
-----------------------------------------------------------------------------------------------
-.400E+02 0.190E+03 0.748E+02 0.410E+02 -.205E+03 -.851E+02 -.127E+01 0.152E+02 0.106E+02 0.298E-04 -.472E-04 -.253E-04
-.172E+03 -.634E+02 0.944E+02 0.184E+03 0.698E+02 -.998E+02 -.129E+02 -.649E+01 0.529E+01 0.358E-03 0.202E-03 -.192E-03
0.870E+02 0.690E+02 -.197E+03 -.863E+02 -.758E+02 0.217E+03 -.588E+00 0.718E+01 -.199E+02 -.435E-04 -.155E-03 0.616E-03
0.145E+03 -.113E+03 0.765E+02 -.162E+03 0.115E+03 -.928E+02 0.173E+02 -.210E+01 0.164E+02 0.133E-03 0.173E-04 0.311E-04
0.104E+03 0.153E+03 -.709E+01 -.107E+03 -.155E+03 0.724E+01 0.291E+01 0.187E+01 -.257E+00 -.173E-03 0.448E-03 0.519E-03
-.168E+03 0.852E+02 0.418E+02 0.171E+03 -.852E+02 -.422E+02 -.353E+01 -.426E+00 0.379E+00 -.194E-04 0.806E-03 -.127E-03
0.102E+03 -.945E+02 -.138E+03 -.102E+03 0.961E+02 0.141E+03 0.534E-01 -.137E+01 -.307E+01 0.117E-03 -.683E-03 0.214E-03
-.444E+02 -.160E+03 0.626E+02 0.503E+02 0.161E+03 -.659E+02 -.583E+01 -.123E+01 0.355E+01 0.538E-03 -.543E-03 -.116E-03
0.853E+01 0.420E+02 -.299E+02 -.844E+01 -.445E+02 0.317E+02 0.262E-02 0.247E+01 -.203E+01 -.109E-04 0.183E-04 0.361E-04
0.436E+02 0.188E+02 0.295E+02 -.460E+02 -.190E+02 -.316E+02 0.237E+01 0.111E+00 0.211E+01 -.143E-04 0.980E-05 0.195E-04
-.302E+02 0.212E+02 0.434E+02 0.315E+02 -.224E+02 -.465E+02 -.120E+01 0.102E+01 0.289E+01 0.726E-05 0.329E-04 -.234E-04
-.452E+02 0.122E+02 -.292E+02 0.477E+02 -.126E+02 0.320E+02 -.218E+01 0.191E+00 -.244E+01 -.237E-05 0.462E-04 -.119E-04
0.473E+02 -.148E+02 -.209E+02 -.500E+02 0.153E+02 0.213E+02 0.298E+01 -.455E+00 -.739E+00 0.142E-04 -.444E-04 0.324E-04
-.134E+02 -.279E+02 -.465E+02 0.151E+02 0.293E+02 0.486E+02 -.180E+01 -.159E+01 -.200E+01 0.763E-05 -.211E-04 0.356E-04
-.113E+02 -.381E+02 0.402E+01 0.148E+02 0.414E+02 -.466E+01 -.390E+01 -.285E+01 0.738E+00 0.446E-05 0.273E-04 0.219E-05
-.180E+01 -.276E+02 0.489E+02 0.122E+01 0.289E+02 -.520E+02 0.104E+00 -.116E+01 0.304E+01 0.429E-04 -.873E-05 -.154E-04
-.362E+02 -.369E+02 -.163E+02 0.375E+02 0.385E+02 0.179E+02 -.213E+01 -.160E+01 -.137E+01 -.130E-05 -.364E-04 -.292E-04
0.297E+02 -.269E+02 -.274E+01 -.336E+02 0.250E+02 0.348E+01 0.417E+01 0.263E+01 -.886E+00 0.273E-04 0.460E-04 0.646E-05
-----------------------------------------------------------------------------------------------
0.548E+01 -.115E+02 -.123E+02 -.568E-13 0.391E-13 0.742E-13 -.548E+01 0.115E+02 0.122E+02 0.101E-02 0.116E-03 0.974E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72298 2.31579 4.83871 -0.270604 -0.105793 0.216199
5.75331 4.77446 4.34876 -0.176867 -0.092543 -0.182434
3.09950 3.51678 6.67184 0.016511 0.326057 0.264012
3.33148 5.69212 5.11108 0.588828 -0.207693 0.078368
3.31617 2.22413 5.68864 0.048885 -0.232995 -0.106496
6.06184 3.20187 4.50370 0.108925 -0.451699 -0.074707
2.84063 5.13608 6.61373 0.302395 0.265368 -0.254831
4.84957 6.11898 4.46708 0.080816 0.068751 0.307651
3.32429 1.05996 6.61458 0.091263 -0.085049 -0.159158
2.20332 2.16920 4.70238 -0.004925 -0.061362 -0.011764
6.59815 2.73132 3.21967 0.128013 -0.224155 -0.243709
7.03450 3.09435 5.59628 0.267260 -0.220694 0.325938
1.38956 5.37320 6.93635 0.280321 0.062852 -0.375707
3.70495 5.88011 7.58240 -0.074587 -0.237304 0.116885
3.94742 8.11424 4.98958 -0.380296 0.420340 0.099454
4.74598 6.65401 3.09383 -0.479479 0.095161 -0.050012
5.85677 6.97376 5.21407 -0.786046 0.009760 0.198626
3.32044 7.69481 5.11792 0.259586 0.670996 -0.148316
-----------------------------------------------------------------------------------
total drift: 0.000434 -0.012688 -0.017139
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6180500441 eV
energy without entropy= -90.6299218836 energy(sigma->0) = -90.62200732
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.215
2 1.236 3.001 0.005 4.242
3 1.238 2.974 0.005 4.218
4 1.241 2.936 0.005 4.182
5 0.673 0.957 0.307 1.938
6 0.676 0.983 0.329 1.988
7 0.672 0.943 0.291 1.906
8 0.671 0.933 0.294 1.897
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.155 0.001 0.000 0.156
12 0.155 0.001 0.000 0.156
13 0.149 0.001 0.000 0.150
14 0.151 0.001 0.000 0.152
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.149 0.001 0.000 0.149
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 161.091
User time (sec): 160.331
System time (sec): 0.760
Elapsed time (sec): 161.266
Maximum memory used (kb): 881312.
Average memory used (kb): N/A
Minor page faults: 108941
Major page faults: 0
Voluntary context switches: 3883