./iterations/neb0_image05_iter248_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 08:04:57
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 0.259 0.490- 6 1.63 5 1.65
2 0.582 0.503 0.515- 6 1.64 8 1.66
3 0.265 0.366 0.625- 5 1.63 7 1.64
4 0.172 0.604 0.529- 18 0.97 7 1.66
5 0.325 0.229 0.559- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.608 0.347 0.472- 12 1.48 11 1.49 1 1.63 2 1.64
7 0.237 0.524 0.659- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.575 0.656 0.454- 17 1.49 15 1.49 16 1.50 2 1.66
9 0.339 0.127 0.667- 5 1.49
10 0.235 0.182 0.450- 5 1.49
11 0.648 0.338 0.328- 6 1.49
12 0.715 0.290 0.558- 6 1.48
13 0.136 0.531 0.769- 7 1.50
14 0.364 0.590 0.696- 7 1.48
15 0.513 0.750 0.553- 8 1.49
16 0.485 0.652 0.334- 8 1.50
17 0.710 0.708 0.420- 8 1.49
18 0.232 0.618 0.454- 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)
0.472100480 0.258511770 0.490413250
0.581893910 0.502750780 0.514975520
0.264618510 0.365904760 0.624855760
0.171601930 0.604325440 0.529022070
0.324621570 0.229099450 0.558898650
0.608377380 0.346520230 0.471518980
0.236918370 0.523788060 0.659082930
0.574546530 0.656461520 0.453721800
0.338999600 0.126980150 0.666802080
0.234667440 0.182226200 0.450197670
0.648170400 0.337582420 0.327863170
0.714633600 0.289620730 0.557840410
0.135931550 0.531088490 0.769473050
0.363624820 0.590304260 0.695742640
0.513229300 0.749553390 0.552643530
0.484694870 0.652258540 0.333562760
0.709924320 0.707642560 0.420435820
0.231531450 0.617899330 0.454008090
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)
0.47210048 0.25851177 0.49041325
0.58189391 0.50275078 0.51497552
0.26461851 0.36590476 0.62485576
0.17160193 0.60432544 0.52902207
0.32462157 0.22909945 0.55889865
0.60837738 0.34652023 0.47151898
0.23691837 0.52378806 0.65908293
0.57454653 0.65646152 0.45372180
0.33899960 0.12698015 0.66680208
0.23466744 0.18222620 0.45019767
0.64817040 0.33758242 0.32786317
0.71463360 0.28962073 0.55784041
0.13593155 0.53108849 0.76947305
0.36362482 0.59030426 0.69574264
0.51322930 0.74955339 0.55264353
0.48469487 0.65225854 0.33356276
0.70992432 0.70764256 0.42043582
0.23153145 0.61789933 0.45400809
position of ions in cartesian coordinates (Angst):
4.72100480 2.58511770 4.90413250
5.81893910 5.02750780 5.14975520
2.64618510 3.65904760 6.24855760
1.71601930 6.04325440 5.29022070
3.24621570 2.29099450 5.58898650
6.08377380 3.46520230 4.71518980
2.36918370 5.23788060 6.59082930
5.74546530 6.56461520 4.53721800
3.38999600 1.26980150 6.66802080
2.34667440 1.82226200 4.50197670
6.48170400 3.37582420 3.27863170
7.14633600 2.89620730 5.57840410
1.35931550 5.31088490 7.69473050
3.63624820 5.90304260 6.95742640
5.13229300 7.49553390 5.52643530
4.84694870 6.52258540 3.33562760
7.09924320 7.07642560 4.20435820
2.31531450 6.17899330 4.54008090
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4066 (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) : 0.3676676E+03 (-0.1430250E+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 = 906.43003583
-Hartree energ DENC = -2701.37388728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86695829
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00386779
eigenvalues EBANDS = -269.98417651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.66761611 eV
energy without entropy = 367.66374831 energy(sigma->0) = 367.66632684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3632182E+03 (-0.3485476E+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 = 906.43003583
-Hartree energ DENC = -2701.37388728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86695829
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00264372
eigenvalues EBANDS = -633.20113264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.44943591 eV
energy without entropy = 4.44679219 energy(sigma->0) = 4.44855467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1000945E+03 (-0.9974610E+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 = 906.43003583
-Hartree energ DENC = -2701.37388728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86695829
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01625938
eigenvalues EBANDS = -733.30922880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64504459 eV
energy without entropy = -95.66130397 energy(sigma->0) = -95.65046439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4505350E+01 (-0.4493241E+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 = 906.43003583
-Hartree energ DENC = -2701.37388728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86695829
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01988852
eigenvalues EBANDS = -737.81820796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15039462 eV
energy without entropy = -100.17028314 energy(sigma->0) = -100.15702412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8663540E-01 (-0.8659275E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6739209 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27305E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2701.37388728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86695829
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01959732
eigenvalues EBANDS = -737.90455217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23703002 eV
energy without entropy = -100.25662734 energy(sigma->0) = -100.24356246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8624158E+01 (-0.3120588E+01)
number of electron 49.9999983 magnetization
augmentation part 2.1085208 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.13007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2804.14672834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62703605
PAW double counting = 3099.80164296 -3038.21303882
entropy T*S EENTRO = 0.02675570
eigenvalues EBANDS = -631.77372702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61287243 eV
energy without entropy = -91.63962813 energy(sigma->0) = -91.62179100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8228262E+00 (-0.1759293E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0245225 magnetization
Broyden mixing:
rms(total) = 0.48242E+00 rms(broyden)= 0.48236E+00
rms(prec ) = 0.58840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.1321 1.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2830.06946188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70138624
PAW double counting = 4706.44680543 -4644.95973797
entropy T*S EENTRO = 0.02728496
eigenvalues EBANDS = -607.00151009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79004627 eV
energy without entropy = -90.81733123 energy(sigma->0) = -90.79914126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3786398E+00 (-0.5384293E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0457161 magnetization
Broyden mixing:
rms(total) = 0.16711E+00 rms(broyden)= 0.16710E+00
rms(prec ) = 0.22909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1920 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2845.36172917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94943705
PAW double counting = 5427.55854866 -5366.08054922
entropy T*S EENTRO = 0.02692969
eigenvalues EBANDS = -592.56923053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41140649 eV
energy without entropy = -90.43833618 energy(sigma->0) = -90.42038305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8774136E-01 (-0.1305756E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0489523 magnetization
Broyden mixing:
rms(total) = 0.44157E-01 rms(broyden)= 0.44129E-01
rms(prec ) = 0.87273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
2.3481 1.1146 1.1146 1.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2861.12504868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95394955
PAW double counting = 5724.65262749 -5663.23270916
entropy T*S EENTRO = 0.02519118
eigenvalues EBANDS = -577.66286253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32366513 eV
energy without entropy = -90.34885630 energy(sigma->0) = -90.33206219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6974555E-02 (-0.3553610E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0399814 magnetization
Broyden mixing:
rms(total) = 0.31005E-01 rms(broyden)= 0.30986E-01
rms(prec ) = 0.57961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
2.1182 2.1182 1.0863 1.0863 0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2868.48266599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26568993
PAW double counting = 5757.08328511 -5695.67608091
entropy T*S EENTRO = 0.02623620
eigenvalues EBANDS = -570.59834194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31669058 eV
energy without entropy = -90.34292677 energy(sigma->0) = -90.32543597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2051480E-02 (-0.4564880E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0399225 magnetization
Broyden mixing:
rms(total) = 0.17198E-01 rms(broyden)= 0.17191E-01
rms(prec ) = 0.39226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.3281 2.3281 1.1824 1.1824 0.9609 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2870.46368445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28401212
PAW double counting = 5724.62270572 -5663.19519530
entropy T*S EENTRO = 0.02525085
eigenvalues EBANDS = -568.65701803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31874205 eV
energy without entropy = -90.34399290 energy(sigma->0) = -90.32715900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3464987E-02 (-0.8043434E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0462896 magnetization
Broyden mixing:
rms(total) = 0.14172E-01 rms(broyden)= 0.14160E-01
rms(prec ) = 0.27706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
2.6922 2.4501 1.0449 1.0449 1.0585 1.0585 0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2872.40254938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30258164
PAW double counting = 5700.16064493 -5638.70992586
entropy T*S EENTRO = 0.02510072
eigenvalues EBANDS = -566.76324613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32220704 eV
energy without entropy = -90.34730776 energy(sigma->0) = -90.33057395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1843726E-02 (-0.2266530E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0434096 magnetization
Broyden mixing:
rms(total) = 0.81091E-02 rms(broyden)= 0.81056E-02
rms(prec ) = 0.17751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
2.9908 2.5580 1.6081 1.0297 1.0297 1.0866 0.9083 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2874.42249703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36260811
PAW double counting = 5702.67368284 -5641.22648980
entropy T*S EENTRO = 0.02536292
eigenvalues EBANDS = -564.80190484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32405077 eV
energy without entropy = -90.34941369 energy(sigma->0) = -90.33250508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4454999E-02 (-0.1483264E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0424875 magnetization
Broyden mixing:
rms(total) = 0.49427E-02 rms(broyden)= 0.49377E-02
rms(prec ) = 0.96992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
4.3283 2.6018 2.1972 1.1138 1.1138 0.9826 0.8720 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2875.89760620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37787353
PAW double counting = 5705.29100211 -5643.83909467
entropy T*S EENTRO = 0.02512740
eigenvalues EBANDS = -563.35099496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32850577 eV
energy without entropy = -90.35363317 energy(sigma->0) = -90.33688157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2397468E-02 (-0.3343070E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0420996 magnetization
Broyden mixing:
rms(total) = 0.45351E-02 rms(broyden)= 0.45335E-02
rms(prec ) = 0.70210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
4.8696 2.4934 2.4934 1.0845 1.0845 1.2092 1.2092 1.0062 0.8644 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2876.50655210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38348534
PAW double counting = 5705.36073433 -5643.90995159
entropy T*S EENTRO = 0.02527776
eigenvalues EBANDS = -562.74908400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33090323 eV
energy without entropy = -90.35618099 energy(sigma->0) = -90.33932915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.2138941E-02 (-0.5426707E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0425992 magnetization
Broyden mixing:
rms(total) = 0.27150E-02 rms(broyden)= 0.27115E-02
rms(prec ) = 0.42908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
5.6500 2.7093 2.3312 1.5735 1.0488 1.0488 1.0779 1.0779 0.9268 0.8182
0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2876.68242181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38007715
PAW double counting = 5703.12305719 -5641.67181739
entropy T*S EENTRO = 0.02512396
eigenvalues EBANDS = -562.57224830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33304218 eV
energy without entropy = -90.35816614 energy(sigma->0) = -90.34141683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6433748E-03 (-0.1259681E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0429763 magnetization
Broyden mixing:
rms(total) = 0.25830E-02 rms(broyden)= 0.25825E-02
rms(prec ) = 0.36042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7667
6.2152 2.8506 2.3991 1.8580 1.0475 1.0475 1.0967 1.0967 0.9667 0.9454
0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2876.57561318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37059077
PAW double counting = 5700.79493370 -5639.34260483
entropy T*S EENTRO = 0.02519542
eigenvalues EBANDS = -562.67137446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33368555 eV
energy without entropy = -90.35888097 energy(sigma->0) = -90.34208402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.5025470E-03 (-0.9604425E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0430538 magnetization
Broyden mixing:
rms(total) = 0.10980E-02 rms(broyden)= 0.10967E-02
rms(prec ) = 0.16459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
6.8713 3.2463 2.3194 2.3194 1.0622 1.0622 1.1796 1.0309 1.0309 0.9576
0.9576 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2876.60972262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37016411
PAW double counting = 5702.02331970 -5640.57085160
entropy T*S EENTRO = 0.02523258
eigenvalues EBANDS = -562.63751731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33418810 eV
energy without entropy = -90.35942068 energy(sigma->0) = -90.34259896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2864597E-03 (-0.2871317E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0428802 magnetization
Broyden mixing:
rms(total) = 0.54763E-03 rms(broyden)= 0.54739E-03
rms(prec ) = 0.83877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
7.2131 3.5192 2.6606 2.2920 1.7289 1.0538 1.0538 1.0483 1.0483 1.0532
0.9666 0.9666 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2876.60380207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36951279
PAW double counting = 5702.50879793 -5641.05645667
entropy T*S EENTRO = 0.02524015
eigenvalues EBANDS = -562.64295371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33447456 eV
energy without entropy = -90.35971471 energy(sigma->0) = -90.34288794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1449512E-03 (-0.2155504E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0426624 magnetization
Broyden mixing:
rms(total) = 0.36273E-03 rms(broyden)= 0.36231E-03
rms(prec ) = 0.50817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
7.6893 4.2496 2.6069 2.3565 1.9599 1.0625 1.0625 1.0110 1.0110 1.0988
1.0988 1.0740 0.8274 0.8274 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2876.62006881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37097204
PAW double counting = 5703.55468606 -5642.10250167
entropy T*S EENTRO = 0.02524884
eigenvalues EBANDS = -562.62814300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33461951 eV
energy without entropy = -90.35986835 energy(sigma->0) = -90.34303579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2982166E-04 (-0.2902033E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0426419 magnetization
Broyden mixing:
rms(total) = 0.33446E-03 rms(broyden)= 0.33443E-03
rms(prec ) = 0.43330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.7582 4.6292 2.6787 2.6787 2.0449 1.0728 1.0728 1.0795 1.0795 1.2615
1.2615 0.8494 0.8494 1.0551 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2876.61076999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37058100
PAW double counting = 5703.26527389 -5641.81306632
entropy T*S EENTRO = 0.02524414
eigenvalues EBANDS = -562.63709908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33464933 eV
energy without entropy = -90.35989347 energy(sigma->0) = -90.34306404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1769394E-04 (-0.4146331E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0427069 magnetization
Broyden mixing:
rms(total) = 0.95045E-04 rms(broyden)= 0.94848E-04
rms(prec ) = 0.13822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
7.9666 4.7150 2.7157 2.7157 1.9907 1.9907 1.0592 1.0592 1.0489 1.0489
1.1604 1.1604 0.8422 0.8422 0.9675 0.8775 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2876.59583334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36984604
PAW double counting = 5702.44578030 -5640.99342012
entropy T*S EENTRO = 0.02524105
eigenvalues EBANDS = -562.65146799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33466702 eV
energy without entropy = -90.35990808 energy(sigma->0) = -90.34308071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1541381E-05 (-0.1181114E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0427069 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.43003583
-Hartree energ DENC = -2876.59558633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36976397
PAW double counting = 5702.32716041 -5640.87477055
entropy T*S EENTRO = 0.02524040
eigenvalues EBANDS = -562.65166348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33466857 eV
energy without entropy = -90.35990896 energy(sigma->0) = -90.34308203
--------------------------------------------------------------------------------------------------------
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 -79.7524 2 -79.7897 3 -79.6200 4 -79.4084 5 -93.1918
6 -93.1822 7 -92.8231 8 -92.9005 9 -39.7335 10 -39.7280
11 -39.7259 12 -39.7388 13 -39.4076 14 -39.3645 15 -39.8102
16 -39.8639 17 -39.8961 18 -43.8056
E-fermi : -5.8041 XC(G=0): -2.6405 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1894 2.00000
2 -23.9440 2.00000
3 -23.6507 2.00000
4 -23.3245 2.00000
5 -14.1399 2.00000
6 -13.4305 2.00000
7 -12.4971 2.00000
8 -11.5732 2.00000
9 -10.5810 2.00000
10 -9.7000 2.00000
11 -9.5923 2.00000
12 -9.2682 2.00000
13 -8.9328 2.00000
14 -8.7672 2.00000
15 -8.4474 2.00000
16 -8.0615 2.00000
17 -7.8295 2.00000
18 -7.7306 2.00000
19 -7.2404 2.00000
20 -6.8647 2.00000
21 -6.7148 2.00000
22 -6.5843 2.00000
23 -6.2950 2.00283
24 -6.0009 2.04684
25 -5.9541 1.95224
26 -0.0990 0.00000
27 0.0815 0.00000
28 0.3572 0.00000
29 0.5881 0.00000
30 0.6841 0.00000
31 1.3201 0.00000
32 1.4033 0.00000
33 1.5555 0.00000
34 1.6960 0.00000
35 1.7784 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1898 2.00000
2 -23.9445 2.00000
3 -23.6512 2.00000
4 -23.3249 2.00000
5 -14.1400 2.00000
6 -13.4309 2.00000
7 -12.4977 2.00000
8 -11.5730 2.00000
9 -10.5819 2.00000
10 -9.6990 2.00000
11 -9.5915 2.00000
12 -9.2679 2.00000
13 -8.9372 2.00000
14 -8.7684 2.00000
15 -8.4473 2.00000
16 -8.0668 2.00000
17 -7.8269 2.00000
18 -7.7263 2.00000
19 -7.2426 2.00000
20 -6.8680 2.00000
21 -6.7150 2.00000
22 -6.5862 2.00000
23 -6.2959 2.00277
24 -6.0009 2.04678
25 -5.9561 1.95838
26 -0.0216 0.00000
27 0.2378 0.00000
28 0.3395 0.00000
29 0.5758 0.00000
30 0.8318 0.00000
31 0.9181 0.00000
32 1.2474 0.00000
33 1.5622 0.00000
34 1.6220 0.00000
35 1.7150 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1898 2.00000
2 -23.9444 2.00000
3 -23.6512 2.00000
4 -23.3250 2.00000
5 -14.1397 2.00000
6 -13.4310 2.00000
7 -12.4985 2.00000
8 -11.5732 2.00000
9 -10.5773 2.00000
10 -9.7083 2.00000
11 -9.5902 2.00000
12 -9.2676 2.00000
13 -8.9306 2.00000
14 -8.7687 2.00000
15 -8.4507 2.00000
16 -8.0679 2.00000
17 -7.8297 2.00000
18 -7.7271 2.00000
19 -7.2407 2.00000
20 -6.8603 2.00000
21 -6.7196 2.00000
22 -6.5835 2.00000
23 -6.2982 2.00264
24 -6.0001 2.04591
25 -5.9515 1.94450
26 -0.0776 0.00000
27 0.1558 0.00000
28 0.5262 0.00000
29 0.5462 0.00000
30 0.6492 0.00000
31 1.0423 0.00000
32 1.3382 0.00000
33 1.4716 0.00000
34 1.6250 0.00000
35 1.7441 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1899 2.00000
2 -23.9445 2.00000
3 -23.6512 2.00000
4 -23.3250 2.00000
5 -14.1401 2.00000
6 -13.4307 2.00000
7 -12.4976 2.00000
8 -11.5738 2.00000
9 -10.5812 2.00000
10 -9.7003 2.00000
11 -9.5927 2.00000
12 -9.2686 2.00000
13 -8.9333 2.00000
14 -8.7679 2.00000
15 -8.4480 2.00000
16 -8.0621 2.00000
17 -7.8301 2.00000
18 -7.7313 2.00000
19 -7.2409 2.00000
20 -6.8656 2.00000
21 -6.7153 2.00000
22 -6.5851 2.00000
23 -6.2959 2.00277
24 -6.0016 2.04766
25 -5.9549 1.95480
26 -0.1002 0.00000
27 0.0952 0.00000
28 0.4751 0.00000
29 0.6661 0.00000
30 0.7300 0.00000
31 0.9494 0.00000
32 1.3878 0.00000
33 1.4933 0.00000
34 1.6386 0.00000
35 1.7076 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1897 2.00000
2 -23.9444 2.00000
3 -23.6513 2.00000
4 -23.3249 2.00000
5 -14.1397 2.00000
6 -13.4311 2.00000
7 -12.4986 2.00000
8 -11.5726 2.00000
9 -10.5778 2.00000
10 -9.7068 2.00000
11 -9.5889 2.00000
12 -9.2670 2.00000
13 -8.9344 2.00000
14 -8.7694 2.00000
15 -8.4498 2.00000
16 -8.0728 2.00000
17 -7.8267 2.00000
18 -7.7221 2.00000
19 -7.2423 2.00000
20 -6.8625 2.00000
21 -6.7190 2.00000
22 -6.5847 2.00000
23 -6.2984 2.00263
24 -5.9989 2.04454
25 -5.9532 1.94972
26 0.0071 0.00000
27 0.2660 0.00000
28 0.4823 0.00000
29 0.6325 0.00000
30 0.7201 0.00000
31 1.0370 0.00000
32 1.2305 0.00000
33 1.2870 0.00000
34 1.4051 0.00000
35 1.5597 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1897 2.00000
2 -23.9445 2.00000
3 -23.6512 2.00000
4 -23.3251 2.00000
5 -14.1397 2.00000
6 -13.4310 2.00000
7 -12.4985 2.00000
8 -11.5733 2.00000
9 -10.5772 2.00000
10 -9.7082 2.00000
11 -9.5902 2.00000
12 -9.2676 2.00000
13 -8.9306 2.00000
14 -8.7688 2.00000
15 -8.4507 2.00000
16 -8.0679 2.00000
17 -7.8296 2.00000
18 -7.7269 2.00000
19 -7.2407 2.00000
20 -6.8603 2.00000
21 -6.7192 2.00000
22 -6.5837 2.00000
23 -6.2984 2.00262
24 -6.0000 2.04575
25 -5.9516 1.94463
26 -0.0775 0.00000
27 0.1368 0.00000
28 0.5441 0.00000
29 0.7261 0.00000
30 0.8219 0.00000
31 1.0017 0.00000
32 1.1088 0.00000
33 1.3696 0.00000
34 1.4149 0.00000
35 1.6031 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1897 2.00000
2 -23.9446 2.00000
3 -23.6511 2.00000
4 -23.3250 2.00000
5 -14.1400 2.00000
6 -13.4309 2.00000
7 -12.4976 2.00000
8 -11.5731 2.00000
9 -10.5818 2.00000
10 -9.6990 2.00000
11 -9.5915 2.00000
12 -9.2679 2.00000
13 -8.9371 2.00000
14 -8.7685 2.00000
15 -8.4474 2.00000
16 -8.0668 2.00000
17 -7.8269 2.00000
18 -7.7262 2.00000
19 -7.2425 2.00000
20 -6.8682 2.00000
21 -6.7147 2.00000
22 -6.5861 2.00000
23 -6.2959 2.00277
24 -6.0007 2.04654
25 -5.9562 1.95847
26 -0.0230 0.00000
27 0.2064 0.00000
28 0.4700 0.00000
29 0.5988 0.00000
30 0.9356 0.00000
31 1.0126 0.00000
32 1.0960 0.00000
33 1.3064 0.00000
34 1.5245 0.00000
35 1.6336 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1893 2.00000
2 -23.9441 2.00000
3 -23.6509 2.00000
4 -23.3246 2.00000
5 -14.1396 2.00000
6 -13.4309 2.00000
7 -12.4984 2.00000
8 -11.5722 2.00000
9 -10.5774 2.00000
10 -9.7065 2.00000
11 -9.5887 2.00000
12 -9.2666 2.00000
13 -8.9342 2.00000
14 -8.7690 2.00000
15 -8.4497 2.00000
16 -8.0723 2.00000
17 -7.8260 2.00000
18 -7.7216 2.00000
19 -7.2417 2.00000
20 -6.8622 2.00000
21 -6.7180 2.00000
22 -6.5842 2.00000
23 -6.2978 2.00266
24 -5.9984 2.04393
25 -5.9525 1.94763
26 0.0125 0.00000
27 0.2147 0.00000
28 0.5208 0.00000
29 0.7523 0.00000
30 0.9217 0.00000
31 1.0638 0.00000
32 1.1542 0.00000
33 1.2383 0.00000
34 1.2743 0.00000
35 1.5084 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
13.692 -16.777 -0.029 -0.023 0.002 0.036 0.029 -0.002
-16.777 20.588 0.037 0.030 -0.003 -0.046 -0.037 0.003
-0.029 0.037 -10.265 0.012 -0.056 12.683 -0.016 0.075
-0.023 0.030 0.012 -10.249 0.043 -0.016 12.661 -0.057
0.002 -0.003 -0.056 0.043 -10.368 0.075 -0.057 12.820
0.036 -0.046 12.683 -0.016 0.075 -15.589 0.021 -0.100
0.029 -0.037 -0.016 12.661 -0.057 0.021 -15.560 0.077
-0.002 0.003 0.075 -0.057 12.820 -0.100 0.077 -15.774
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.104 0.078 -0.005 0.042 0.032 -0.003
0.576 0.139 0.093 0.075 -0.008 0.019 0.014 -0.002
0.104 0.093 2.277 -0.025 0.112 0.285 -0.016 0.076
0.078 0.075 -0.025 2.251 -0.084 -0.016 0.264 -0.059
-0.005 -0.008 0.112 -0.084 2.492 0.076 -0.059 0.428
0.042 0.019 0.285 -0.016 0.076 0.040 -0.005 0.022
0.032 0.014 -0.016 0.264 -0.059 -0.005 0.036 -0.016
-0.003 -0.002 0.076 -0.059 0.428 0.022 -0.016 0.082
------------------------ 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 674.60371 961.62124 -729.79693 -62.82289 -50.94183 -371.31098
Hartree 1346.03860 1402.16582 128.40926 -42.49818 -29.74837 -247.26085
E(xc) -204.11984 -203.55048 -204.30753 -0.06124 -0.06533 -0.38670
Local -2602.25723 -2923.87673 17.41250 103.64379 76.73018 600.50532
n-local 16.24676 16.39231 16.41965 0.56800 -0.20461 0.16693
augment 7.49011 6.96972 7.34925 -0.00792 0.25341 0.93847
Kinetic 751.66428 729.21370 753.70232 1.17837 3.85672 17.52162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8005564 -3.5313662 -3.2784260 -0.0000756 -0.1198303 0.1738069
in kB -4.4869879 -5.6578748 -5.2526199 -0.0001211 -0.1919894 0.2784695
external PRESSURE = -5.1324942 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
-----------------------------------------------------------------------------------------------
-.445E+02 0.161E+03 0.781E+02 0.452E+02 -.173E+03 -.876E+02 -.109E+01 0.116E+02 0.958E+01 -.203E-03 -.877E-04 0.326E-03
-.947E+02 -.714E+02 -.538E+02 0.911E+02 0.720E+02 0.742E+02 0.376E+01 -.507E+00 -.204E+02 0.182E-03 0.220E-03 -.171E-03
0.103E+03 0.678E+02 -.105E+03 -.110E+03 -.712E+02 0.111E+03 0.681E+01 0.322E+01 -.651E+01 0.234E-04 -.234E-03 0.304E-03
0.154E+03 -.131E+03 0.636E+02 -.192E+03 0.141E+03 -.573E+02 0.374E+02 -.987E+01 -.612E+01 0.688E-03 -.183E-03 0.231E-03
0.748E+02 0.162E+03 -.650E+01 -.768E+02 -.164E+03 0.657E+01 0.221E+01 0.288E+01 -.100E+00 -.569E-03 -.212E-03 0.457E-03
-.150E+03 0.682E+02 0.579E+02 0.154E+03 -.696E+02 -.592E+02 -.319E+01 0.139E+01 0.118E+01 0.626E-03 -.276E-03 -.197E-03
0.305E+02 -.733E+02 -.143E+03 -.293E+02 0.765E+02 0.145E+03 -.158E+01 -.294E+01 -.221E+01 0.168E-03 -.322E-04 0.412E-03
-.357E+02 -.142E+03 0.584E+02 0.353E+02 0.145E+03 -.597E+02 0.154E+00 -.339E+01 0.137E+01 -.144E-03 0.695E-03 -.223E-03
0.263E+01 0.396E+02 -.337E+02 -.230E+01 -.418E+02 0.359E+02 -.292E+00 0.216E+01 -.229E+01 -.407E-04 -.245E-04 0.548E-04
0.324E+02 0.278E+02 0.324E+02 -.343E+02 -.289E+02 -.348E+02 0.193E+01 0.997E+00 0.233E+01 0.206E-04 -.625E-05 0.661E-04
-.238E+02 0.107E+02 0.480E+02 0.246E+02 -.108E+02 -.510E+02 -.842E+00 0.227E+00 0.301E+01 0.303E-04 0.451E-05 -.403E-04
-.407E+02 0.231E+02 -.208E+02 0.430E+02 -.244E+02 0.228E+02 -.231E+01 0.124E+01 -.186E+01 0.312E-04 0.284E-04 0.188E-04
0.301E+02 -.841E+01 -.436E+02 -.321E+02 0.855E+01 0.456E+02 0.210E+01 -.159E+00 -.232E+01 0.248E-04 0.246E-05 0.508E-04
-.225E+02 -.288E+02 -.344E+02 0.254E+02 0.303E+02 0.353E+02 -.275E+01 -.148E+01 -.794E+00 -.285E-04 0.307E-04 0.727E-04
0.273E+01 -.362E+02 -.191E+02 -.401E+01 0.381E+02 0.212E+02 0.129E+01 -.198E+01 -.207E+01 -.419E-04 0.371E-04 0.524E-05
0.127E+02 -.163E+02 0.416E+02 -.144E+02 0.163E+02 -.441E+02 0.179E+01 0.827E-01 0.242E+01 -.148E-04 0.508E-04 -.199E-04
-.336E+02 -.245E+02 0.142E+02 0.365E+02 0.255E+02 -.150E+02 -.289E+01 -.111E+01 0.679E+00 -.703E-04 -.513E-05 -.950E-05
-.353E+02 -.297E+02 0.829E+02 0.402E+02 0.310E+02 -.895E+02 -.492E+01 -.128E+01 0.655E+01 0.168E-03 0.237E-04 -.114E-03
-----------------------------------------------------------------------------------------------
-.376E+02 -.107E+01 0.176E+02 -.711E-14 -.107E-13 -.568E-13 0.376E+02 0.109E+01 -.176E+02 0.850E-03 0.332E-04 0.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72100 2.58512 4.90413 -0.306072 -0.188315 0.114862
5.81894 5.02751 5.14976 0.121581 0.140529 -0.006195
2.64619 3.65905 6.24856 -0.018471 -0.229816 0.043808
1.71602 6.04325 5.29022 -0.075239 -0.206786 0.190012
3.24622 2.29099 5.58899 0.242612 0.279248 -0.027438
6.08377 3.46520 4.71519 0.045565 -0.057972 -0.086305
2.36918 5.23788 6.59083 -0.343162 0.256059 0.014154
5.74547 6.56462 4.53722 -0.215037 -0.051307 0.006551
3.39000 1.26980 6.66802 0.034187 0.047319 -0.073003
2.34667 1.82226 4.50198 -0.013537 -0.019048 0.002268
6.48170 3.37582 3.27863 -0.042012 0.071404 0.017113
7.14634 2.89621 5.57840 0.048873 0.015986 0.109341
1.35932 5.31088 7.69473 0.105362 -0.016584 -0.263151
3.63625 5.90304 6.95743 0.196543 -0.063553 0.128193
5.13229 7.49553 5.52644 0.010608 -0.110392 0.073054
4.84695 6.52259 3.33563 0.117017 0.079070 -0.034967
7.09924 7.07643 4.20436 0.081901 -0.041659 -0.128236
2.31531 6.17899 4.54008 0.009281 0.095817 -0.080060
-----------------------------------------------------------------------------------
total drift: -0.016064 0.022437 0.003125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3346685658 eV
energy without entropy= -90.3599089644 energy(sigma->0) = -90.34308203
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.978 0.004 4.216
2 1.236 2.967 0.005 4.208
3 1.231 2.988 0.004 4.223
4 1.246 2.940 0.011 4.197
5 0.669 0.949 0.307 1.925
6 0.671 0.960 0.311 1.943
7 0.673 0.959 0.299 1.932
8 0.688 0.978 0.200 1.865
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.874
User time (sec): 159.950
System time (sec): 0.924
Elapsed time (sec): 161.016
Maximum memory used (kb): 890404.
Average memory used (kb): N/A
Minor page faults: 173244
Major page faults: 0
Voluntary context switches: 2864