./iterations/neb0_image02_iter73_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 2024.09.29 23:52:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.477- 5 1.64 6 1.65
2 0.542 0.475 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.662- 5 1.64 7 1.64
4 0.281 0.636 0.599- 18 0.96 7 1.66
5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.530 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.323 0.122 0.650- 5 1.49
10 0.214 0.251 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.340 0.557 0.838- 7 1.49
15 0.388 0.679 0.357- 8 1.49
16 0.616 0.698 0.274- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.710 0.616- 4 0.96
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)
0.468214930 0.236643210 0.476567360
0.542142520 0.474990210 0.374612450
0.330490200 0.375333770 0.662346060
0.280624980 0.635620750 0.599295850
0.329690350 0.243915340 0.564546520
0.595371320 0.331039730 0.431476680
0.266465870 0.516904370 0.714834480
0.530010530 0.639210290 0.379870210
0.323405070 0.122389470 0.649850450
0.213576440 0.251187480 0.471968930
0.666256170 0.260169480 0.321670290
0.682676230 0.354278660 0.550136210
0.121398540 0.496215080 0.736972960
0.339673000 0.557376730 0.838258700
0.387916070 0.678624270 0.356915040
0.616001690 0.697752600 0.273502240
0.577041910 0.691013920 0.512362130
0.339130300 0.709852630 0.615871410
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)
0.46821493 0.23664321 0.47656736
0.54214252 0.47499021 0.37461245
0.33049020 0.37533377 0.66234606
0.28062498 0.63562075 0.59929585
0.32969035 0.24391534 0.56454652
0.59537132 0.33103973 0.43147668
0.26646587 0.51690437 0.71483448
0.53001053 0.63921029 0.37987021
0.32340507 0.12238947 0.64985045
0.21357644 0.25118748 0.47196893
0.66625617 0.26016948 0.32167029
0.68267623 0.35427866 0.55013621
0.12139854 0.49621508 0.73697296
0.33967300 0.55737673 0.83825870
0.38791607 0.67862427 0.35691504
0.61600169 0.69775260 0.27350224
0.57704191 0.69101392 0.51236213
0.33913030 0.70985263 0.61587141
position of ions in cartesian coordinates (Angst):
4.68214930 2.36643210 4.76567360
5.42142520 4.74990210 3.74612450
3.30490200 3.75333770 6.62346060
2.80624980 6.35620750 5.99295850
3.29690350 2.43915340 5.64546520
5.95371320 3.31039730 4.31476680
2.66465870 5.16904370 7.14834480
5.30010530 6.39210290 3.79870210
3.23405070 1.22389470 6.49850450
2.13576440 2.51187480 4.71968930
6.66256170 2.60169480 3.21670290
6.82676230 3.54278660 5.50136210
1.21398540 4.96215080 7.36972960
3.39673000 5.57376730 8.38258700
3.87916070 6.78624270 3.56915040
6.16001690 6.97752600 2.73502240
5.77041910 6.91013920 5.12362130
3.39130300 7.09852630 6.15871410
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3652696E+03 (-0.1432984E+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 = 909.30236897
-Hartree energ DENC = -2703.19020030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92968623
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00234082
eigenvalues EBANDS = -273.49473858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.26959348 eV
energy without entropy = 365.27193430 energy(sigma->0) = 365.27037376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3611621E+03 (-0.3464715E+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 = 909.30236897
-Hartree energ DENC = -2703.19020030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92968623
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00439945
eigenvalues EBANDS = -634.66356441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.10750793 eV
energy without entropy = 4.10310848 energy(sigma->0) = 4.10604145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9981876E+02 (-0.9948687E+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 = 909.30236897
-Hartree energ DENC = -2703.19020030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92968623
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01829645
eigenvalues EBANDS = -734.49622494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71125560 eV
energy without entropy = -95.72955205 energy(sigma->0) = -95.71735441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4477025E+01 (-0.4466578E+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 = 909.30236897
-Hartree energ DENC = -2703.19020030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92968623
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02565315
eigenvalues EBANDS = -738.98060680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18828076 eV
energy without entropy = -100.21393391 energy(sigma->0) = -100.19683181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8655835E-01 (-0.8651533E-01)
number of electron 49.9999967 magnetization
augmentation part 2.6749699 magnetization
Broyden mixing:
rms(total) = 0.22238E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2703.19020030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92968623
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02518390
eigenvalues EBANDS = -739.06669590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27483911 eV
energy without entropy = -100.30002301 energy(sigma->0) = -100.28323375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8623650E+01 (-0.3102196E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1135118 magnetization
Broyden mixing:
rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2806.32380639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67902834
PAW double counting = 3104.93586134 -3043.35266917
entropy T*S EENTRO = 0.02022778
eigenvalues EBANDS = -632.54735158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65118952 eV
energy without entropy = -91.67141730 energy(sigma->0) = -91.65793211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8225989E+00 (-0.1839015E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0249866 magnetization
Broyden mixing:
rms(total) = 0.48351E+00 rms(broyden)= 0.48345E+00
rms(prec ) = 0.59126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.1423 1.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2832.78109463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77469896
PAW double counting = 4734.66606195 -4673.20031298
entropy T*S EENTRO = 0.01893873
eigenvalues EBANDS = -607.24440278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82859059 eV
energy without entropy = -90.84752932 energy(sigma->0) = -90.83490350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3876861E+00 (-0.5585169E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0483150 magnetization
Broyden mixing:
rms(total) = 0.16933E+00 rms(broyden)= 0.16931E+00
rms(prec ) = 0.23195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2033 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2847.84831150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00561303
PAW double counting = 5439.68641070 -5378.22304273
entropy T*S EENTRO = 0.01782205
eigenvalues EBANDS = -593.01691618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44090447 eV
energy without entropy = -90.45872652 energy(sigma->0) = -90.44684515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9119630E-01 (-0.1400322E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0516348 magnetization
Broyden mixing:
rms(total) = 0.43248E-01 rms(broyden)= 0.43225E-01
rms(prec ) = 0.87294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
2.3714 1.1068 1.1068 1.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2864.22651488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05026579
PAW double counting = 5748.97483123 -5687.56838761
entropy T*S EENTRO = 0.01757554
eigenvalues EBANDS = -577.53499841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34970817 eV
energy without entropy = -90.36728371 energy(sigma->0) = -90.35556669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6523287E-02 (-0.4750324E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0407191 magnetization
Broyden mixing:
rms(total) = 0.32202E-01 rms(broyden)= 0.32189E-01
rms(prec ) = 0.55184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
2.2960 2.2960 0.9120 1.1182 1.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2873.22916599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42343092
PAW double counting = 5782.86976792 -5721.47711603
entropy T*S EENTRO = 0.01726862
eigenvalues EBANDS = -568.88489049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34318488 eV
energy without entropy = -90.36045350 energy(sigma->0) = -90.34894109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3750777E-02 (-0.7300907E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0430730 magnetization
Broyden mixing:
rms(total) = 0.14404E-01 rms(broyden)= 0.14402E-01
rms(prec ) = 0.33110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
2.6997 1.9398 1.0311 1.1902 1.2338 1.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2874.42437109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37798428
PAW double counting = 5729.46468040 -5668.03842379
entropy T*S EENTRO = 0.01718005
eigenvalues EBANDS = -567.68150567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34693566 eV
energy without entropy = -90.36411571 energy(sigma->0) = -90.35266234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3444675E-02 (-0.7117652E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0472689 magnetization
Broyden mixing:
rms(total) = 0.13173E-01 rms(broyden)= 0.13163E-01
rms(prec ) = 0.23497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
2.7098 2.5828 0.9543 1.1399 1.1399 1.0967 1.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2876.90309714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44877786
PAW double counting = 5728.00158662 -5666.56210437
entropy T*S EENTRO = 0.01717885
eigenvalues EBANDS = -565.29024230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35038034 eV
energy without entropy = -90.36755918 energy(sigma->0) = -90.35610662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2668028E-02 (-0.1480423E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0462424 magnetization
Broyden mixing:
rms(total) = 0.78515E-02 rms(broyden)= 0.78504E-02
rms(prec ) = 0.15133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
3.4662 2.5240 2.1418 0.9326 1.0913 1.0913 1.0827 1.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2877.70537962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43036128
PAW double counting = 5708.55848070 -5647.11540724
entropy T*S EENTRO = 0.01708937
eigenvalues EBANDS = -564.47571301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35304836 eV
energy without entropy = -90.37013773 energy(sigma->0) = -90.35874482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3138389E-02 (-0.1375441E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0448381 magnetization
Broyden mixing:
rms(total) = 0.56768E-02 rms(broyden)= 0.56739E-02
rms(prec ) = 0.91611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
4.3934 2.4337 2.4337 1.1411 1.1411 1.0517 0.8811 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.24002079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46946377
PAW double counting = 5720.84011759 -5659.39778889
entropy T*S EENTRO = 0.01697841
eigenvalues EBANDS = -562.98245702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35618675 eV
energy without entropy = -90.37316516 energy(sigma->0) = -90.36184622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2369640E-02 (-0.3974992E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0438690 magnetization
Broyden mixing:
rms(total) = 0.42803E-02 rms(broyden)= 0.42791E-02
rms(prec ) = 0.63740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8039
5.3519 2.7063 2.2660 1.5581 1.0716 1.0716 1.0915 1.0915 0.9153 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.75862887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48251997
PAW double counting = 5725.57592063 -5664.13682354
entropy T*S EENTRO = 0.01698199
eigenvalues EBANDS = -562.47604675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35855639 eV
energy without entropy = -90.37553839 energy(sigma->0) = -90.36421706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1433711E-02 (-0.6452862E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0456599 magnetization
Broyden mixing:
rms(total) = 0.32766E-02 rms(broyden)= 0.32730E-02
rms(prec ) = 0.45931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
5.9250 3.0123 2.6481 1.8620 1.0430 1.0430 1.1508 1.1508 1.2440 0.9016
0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.64807289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46531651
PAW double counting = 5718.91309347 -5657.46974240
entropy T*S EENTRO = 0.01699470
eigenvalues EBANDS = -562.57509965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35999010 eV
energy without entropy = -90.37698481 energy(sigma->0) = -90.36565500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.8676196E-03 (-0.1875441E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0456138 magnetization
Broyden mixing:
rms(total) = 0.17503E-02 rms(broyden)= 0.17496E-02
rms(prec ) = 0.22449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
6.4874 3.1349 2.5358 2.0591 1.0314 1.0314 1.1358 1.1358 1.2126 0.9148
0.9148 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.73465940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46646188
PAW double counting = 5721.72910920 -5660.28623777
entropy T*S EENTRO = 0.01696415
eigenvalues EBANDS = -562.49001595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36085772 eV
energy without entropy = -90.37782188 energy(sigma->0) = -90.36651244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1400808E-03 (-0.3648622E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0454424 magnetization
Broyden mixing:
rms(total) = 0.97746E-03 rms(broyden)= 0.97711E-03
rms(prec ) = 0.13234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
6.7190 3.3352 2.4803 2.4803 1.5664 1.0127 1.0127 1.1190 1.1190 1.0644
1.0644 0.8994 0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.71062015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46516833
PAW double counting = 5721.74458397 -5660.30172070
entropy T*S EENTRO = 0.01696562
eigenvalues EBANDS = -562.51289504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36099780 eV
energy without entropy = -90.37796342 energy(sigma->0) = -90.36665301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.1916399E-03 (-0.3273372E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0451580 magnetization
Broyden mixing:
rms(total) = 0.40702E-03 rms(broyden)= 0.40636E-03
rms(prec ) = 0.59389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.3716 4.0863 2.6538 2.3099 1.6977 1.0152 1.0152 1.1117 1.1117 1.0648
1.0648 0.9516 0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.70813904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46531072
PAW double counting = 5722.76578405 -5661.32317885
entropy T*S EENTRO = 0.01695768
eigenvalues EBANDS = -562.51544417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36118944 eV
energy without entropy = -90.37814712 energy(sigma->0) = -90.36684200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3790123E-04 (-0.3229257E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0451102 magnetization
Broyden mixing:
rms(total) = 0.44717E-03 rms(broyden)= 0.44710E-03
rms(prec ) = 0.58500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9671
7.5455 4.1611 2.6198 2.2030 2.2030 1.0380 1.0380 1.2051 1.2051 1.2246
1.2246 1.0311 0.9133 0.9474 0.9474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.70559823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46535997
PAW double counting = 5722.94456057 -5661.50204688
entropy T*S EENTRO = 0.01695907
eigenvalues EBANDS = -562.51798200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36122734 eV
energy without entropy = -90.37818641 energy(sigma->0) = -90.36688037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4880151E-04 (-0.6723732E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0451080 magnetization
Broyden mixing:
rms(total) = 0.19727E-03 rms(broyden)= 0.19715E-03
rms(prec ) = 0.26271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
7.7689 4.6500 2.7257 2.7257 2.1957 1.6391 1.0261 1.0261 1.1323 1.1323
1.0969 1.0969 0.9186 0.9186 0.8733 0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.69712967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46522210
PAW double counting = 5722.29256952 -5660.85010745
entropy T*S EENTRO = 0.01696538
eigenvalues EBANDS = -562.52631618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36127615 eV
energy without entropy = -90.37824153 energy(sigma->0) = -90.36693127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1035916E-04 (-0.3646763E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0451982 magnetization
Broyden mixing:
rms(total) = 0.22585E-03 rms(broyden)= 0.22571E-03
rms(prec ) = 0.28351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.7992 4.7946 2.7841 2.7841 2.1297 1.7548 1.0605 1.0605 1.0592 1.0592
1.0824 1.0824 0.9479 0.9479 0.9050 0.9050 0.8377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.68494392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46453596
PAW double counting = 5721.96713229 -5660.52452374
entropy T*S EENTRO = 0.01696386
eigenvalues EBANDS = -562.53797113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36128651 eV
energy without entropy = -90.37825037 energy(sigma->0) = -90.36694113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1415648E-05 (-0.5865783E-07)
number of electron 49.9999974 magnetization
augmentation part 2.0451982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.30236897
-Hartree energ DENC = -2879.68571057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46454777
PAW double counting = 5722.01260245 -5660.57000948
entropy T*S EENTRO = 0.01696149
eigenvalues EBANDS = -562.53719975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36128792 eV
energy without entropy = -90.37824942 energy(sigma->0) = -90.36694175
--------------------------------------------------------------------------------------------------------
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 -79.6415 2 -79.6262 3 -79.7119 4 -79.6491 5 -93.1113
6 -93.0718 7 -93.0421 8 -92.6938 9 -39.6737 10 -39.6435
11 -39.6311 12 -39.5968 13 -39.6129 14 -39.7076 15 -39.5605
16 -39.6020 17 -39.7266 18 -44.1340
E-fermi : -5.7462 XC(G=0): -2.6452 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2510 2.00000
2 -24.0069 2.00000
3 -23.6637 2.00000
4 -23.3329 2.00000
5 -14.0600 2.00000
6 -13.4401 2.00000
7 -12.5623 2.00000
8 -11.5548 2.00000
9 -10.4909 2.00000
10 -9.8666 2.00000
11 -9.4481 2.00000
12 -9.3384 2.00000
13 -8.9420 2.00000
14 -8.5963 2.00000
15 -8.5069 2.00000
16 -8.1882 2.00000
17 -7.8257 2.00000
18 -7.5891 2.00000
19 -7.1073 2.00000
20 -6.9132 2.00000
21 -6.8161 2.00000
22 -6.4288 2.00002
23 -6.2759 2.00116
24 -6.1444 2.01646
25 -5.9077 1.98389
26 0.0035 0.00000
27 0.0818 0.00000
28 0.5979 0.00000
29 0.6334 0.00000
30 0.7189 0.00000
31 1.1879 0.00000
32 1.3674 0.00000
33 1.5296 0.00000
34 1.5827 0.00000
35 1.7825 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2516 2.00000
2 -24.0074 2.00000
3 -23.6642 2.00000
4 -23.3335 2.00000
5 -14.0602 2.00000
6 -13.4404 2.00000
7 -12.5628 2.00000
8 -11.5553 2.00000
9 -10.4903 2.00000
10 -9.8670 2.00000
11 -9.4496 2.00000
12 -9.3395 2.00000
13 -8.9419 2.00000
14 -8.5967 2.00000
15 -8.5065 2.00000
16 -8.1884 2.00000
17 -7.8267 2.00000
18 -7.5895 2.00000
19 -7.1097 2.00000
20 -6.9146 2.00000
21 -6.8173 2.00000
22 -6.4302 2.00001
23 -6.2775 2.00112
24 -6.1398 2.01770
25 -5.9120 1.99416
26 0.0649 0.00000
27 0.1792 0.00000
28 0.5254 0.00000
29 0.6956 0.00000
30 0.7547 0.00000
31 0.9539 0.00000
32 1.3051 0.00000
33 1.4716 0.00000
34 1.6375 0.00000
35 1.7518 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2516 2.00000
2 -24.0074 2.00000
3 -23.6641 2.00000
4 -23.3335 2.00000
5 -14.0596 2.00000
6 -13.4402 2.00000
7 -12.5648 2.00000
8 -11.5555 2.00000
9 -10.4875 2.00000
10 -9.8662 2.00000
11 -9.4479 2.00000
12 -9.3435 2.00000
13 -8.9414 2.00000
14 -8.5964 2.00000
15 -8.5110 2.00000
16 -8.1898 2.00000
17 -7.8281 2.00000
18 -7.5883 2.00000
19 -7.1078 2.00000
20 -6.9117 2.00000
21 -6.8133 2.00000
22 -6.4346 2.00001
23 -6.2754 2.00118
24 -6.1446 2.01642
25 -5.9018 1.96838
26 -0.0017 0.00000
27 0.1210 0.00000
28 0.5104 0.00000
29 0.6446 0.00000
30 0.9799 0.00000
31 1.0050 0.00000
32 1.1178 0.00000
33 1.5561 0.00000
34 1.5900 0.00000
35 1.6739 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2517 2.00000
2 -24.0074 2.00000
3 -23.6641 2.00000
4 -23.3334 2.00000
5 -14.0603 2.00000
6 -13.4402 2.00000
7 -12.5629 2.00000
8 -11.5555 2.00000
9 -10.4907 2.00000
10 -9.8674 2.00000
11 -9.4495 2.00000
12 -9.3383 2.00000
13 -8.9421 2.00000
14 -8.5962 2.00000
15 -8.5072 2.00000
16 -8.1886 2.00000
17 -7.8269 2.00000
18 -7.5900 2.00000
19 -7.1098 2.00000
20 -6.9110 2.00000
21 -6.8173 2.00000
22 -6.4305 2.00001
23 -6.2767 2.00114
24 -6.1450 2.01630
25 -5.9090 1.98706
26 0.0727 0.00000
27 0.1646 0.00000
28 0.5077 0.00000
29 0.6820 0.00000
30 0.7212 0.00000
31 1.0707 0.00000
32 1.2503 0.00000
33 1.4829 0.00000
34 1.6220 0.00000
35 1.6951 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2515 2.00000
2 -24.0075 2.00000
3 -23.6642 2.00000
4 -23.3334 2.00000
5 -14.0596 2.00000
6 -13.4402 2.00000
7 -12.5649 2.00000
8 -11.5553 2.00000
9 -10.4866 2.00000
10 -9.8662 2.00000
11 -9.4489 2.00000
12 -9.3441 2.00000
13 -8.9408 2.00000
14 -8.5962 2.00000
15 -8.5102 2.00000
16 -8.1893 2.00000
17 -7.8286 2.00000
18 -7.5880 2.00000
19 -7.1091 2.00000
20 -6.9128 2.00000
21 -6.8136 2.00000
22 -6.4351 2.00001
23 -6.2764 2.00115
24 -6.1390 2.01795
25 -5.9056 1.97848
26 0.0358 0.00000
27 0.1981 0.00000
28 0.5794 0.00000
29 0.6625 0.00000
30 0.8344 0.00000
31 1.0701 0.00000
32 1.1895 0.00000
33 1.3375 0.00000
34 1.5235 0.00000
35 1.6057 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2514 2.00000
2 -24.0074 2.00000
3 -23.6641 2.00000
4 -23.3336 2.00000
5 -14.0596 2.00000
6 -13.4400 2.00000
7 -12.5649 2.00000
8 -11.5557 2.00000
9 -10.4870 2.00000
10 -9.8667 2.00000
11 -9.4489 2.00000
12 -9.3429 2.00000
13 -8.9409 2.00000
14 -8.5957 2.00000
15 -8.5109 2.00000
16 -8.1896 2.00000
17 -7.8287 2.00000
18 -7.5884 2.00000
19 -7.1091 2.00000
20 -6.9091 2.00000
21 -6.8135 2.00000
22 -6.4356 2.00001
23 -6.2758 2.00117
24 -6.1443 2.01649
25 -5.9020 1.96886
26 0.0648 0.00000
27 0.1764 0.00000
28 0.4849 0.00000
29 0.6872 0.00000
30 0.8301 0.00000
31 1.0387 0.00000
32 1.2061 0.00000
33 1.4242 0.00000
34 1.5303 0.00000
35 1.6947 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2516 2.00000
2 -24.0074 2.00000
3 -23.6640 2.00000
4 -23.3335 2.00000
5 -14.0603 2.00000
6 -13.4403 2.00000
7 -12.5630 2.00000
8 -11.5554 2.00000
9 -10.4898 2.00000
10 -9.8673 2.00000
11 -9.4505 2.00000
12 -9.3389 2.00000
13 -8.9415 2.00000
14 -8.5961 2.00000
15 -8.5063 2.00000
16 -8.1883 2.00000
17 -7.8275 2.00000
18 -7.5897 2.00000
19 -7.1114 2.00000
20 -6.9119 2.00000
21 -6.8175 2.00000
22 -6.4312 2.00001
23 -6.2776 2.00112
24 -6.1395 2.01779
25 -5.9124 1.99513
26 0.0866 0.00000
27 0.2655 0.00000
28 0.5809 0.00000
29 0.6565 0.00000
30 0.8399 0.00000
31 0.9713 0.00000
32 1.2104 0.00000
33 1.3368 0.00000
34 1.4796 0.00000
35 1.6808 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2512 2.00000
2 -24.0069 2.00000
3 -23.6637 2.00000
4 -23.3331 2.00000
5 -14.0594 2.00000
6 -13.4399 2.00000
7 -12.5647 2.00000
8 -11.5551 2.00000
9 -10.4859 2.00000
10 -9.8663 2.00000
11 -9.4496 2.00000
12 -9.3433 2.00000
13 -8.9399 2.00000
14 -8.5952 2.00000
15 -8.5096 2.00000
16 -8.1889 2.00000
17 -7.8289 2.00000
18 -7.5876 2.00000
19 -7.1103 2.00000
20 -6.9098 2.00000
21 -6.8129 2.00000
22 -6.4358 2.00001
23 -6.2761 2.00116
24 -6.1383 2.01813
25 -5.9052 1.97750
26 0.0892 0.00000
27 0.2428 0.00000
28 0.5764 0.00000
29 0.6023 0.00000
30 0.9335 0.00000
31 1.1286 0.00000
32 1.1864 0.00000
33 1.3388 0.00000
34 1.4895 0.00000
35 1.6579 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.671 -16.750 -0.047 -0.021 0.006 0.060 0.026 -0.008
-16.750 20.553 0.060 0.026 -0.008 -0.076 -0.033 0.010
-0.047 0.060 -10.243 0.012 -0.037 12.653 -0.016 0.049
-0.021 0.026 0.012 -10.243 0.061 -0.016 12.652 -0.082
0.006 -0.008 -0.037 0.061 -10.333 0.049 -0.082 12.772
0.060 -0.076 12.653 -0.016 0.049 -15.547 0.022 -0.066
0.026 -0.033 -0.016 12.652 -0.082 0.022 -15.547 0.110
-0.008 0.010 0.049 -0.082 12.772 -0.066 0.110 -15.707
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.165 0.072 -0.022 0.067 0.029 -0.009
0.570 0.140 0.154 0.068 -0.020 0.031 0.013 -0.004
0.165 0.154 2.274 -0.024 0.073 0.285 -0.016 0.051
0.072 0.068 -0.024 2.287 -0.120 -0.016 0.287 -0.084
-0.022 -0.020 0.073 -0.120 2.449 0.051 -0.084 0.406
0.067 0.031 0.285 -0.016 0.051 0.040 -0.005 0.014
0.029 0.013 -0.016 0.287 -0.084 -0.005 0.042 -0.023
-0.009 -0.004 0.051 -0.084 0.406 0.014 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.99950 1071.86417 -132.56443 -51.36382 -41.44074 -589.62715
Hartree 731.64684 1463.34593 684.70733 -58.17928 -31.00847 -435.08513
E(xc) -204.37580 -203.42166 -204.48650 0.10658 0.01172 -0.26015
Local -1287.16370 -3079.37228 -1147.96986 118.82603 74.23257 1016.71595
n-local 17.06259 16.30770 15.69492 0.30213 -0.28428 -0.26101
augment 7.55892 6.01220 8.23836 -0.66820 -0.06291 0.22866
Kinetic 755.06604 714.93078 766.06833 -8.67329 -1.31653 7.94548
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6715581 -2.8001018 -2.7787883 0.3501481 0.1313629 -0.3433581
in kB -4.2803099 -4.4862596 -4.4521116 0.5609993 0.2104667 -0.5501206
external PRESSURE = -4.4062270 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
-----------------------------------------------------------------------------------------------
-.372E+02 0.189E+03 0.611E+02 0.398E+02 -.209E+03 -.696E+02 -.249E+01 0.194E+02 0.852E+01 -.608E-05 -.419E-03 0.287E-03
-.511E+02 -.427E+02 0.135E+03 0.429E+02 0.387E+02 -.148E+03 0.823E+01 0.400E+01 0.127E+02 0.556E-03 0.404E-03 0.353E-03
0.200E+02 0.528E+02 -.139E+03 -.746E+01 -.548E+02 0.149E+03 -.125E+02 0.200E+01 -.921E+01 -.282E-03 -.274E-03 0.162E-03
0.103E+03 -.140E+03 0.415E+02 -.126E+03 0.131E+03 -.706E+02 0.226E+02 0.814E+01 0.293E+02 -.341E-03 0.464E-03 0.525E-04
0.114E+03 0.135E+03 -.563E+01 -.117E+03 -.137E+03 0.536E+01 0.282E+01 0.209E+01 0.243E+00 -.427E-03 -.434E-03 0.177E-03
-.165E+03 0.629E+02 0.253E+02 0.169E+03 -.635E+02 -.249E+02 -.356E+01 0.577E+00 -.446E+00 0.717E-03 -.668E-03 0.275E-03
0.834E+02 -.392E+02 -.148E+03 -.853E+02 0.407E+02 0.151E+03 0.186E+01 -.127E+01 -.308E+01 -.208E-03 0.554E-03 -.598E-04
-.303E+02 -.144E+03 0.466E+02 0.299E+02 0.148E+03 -.470E+02 0.249E+00 -.368E+01 0.315E+00 -.352E-04 0.109E-02 0.698E-04
0.110E+02 0.424E+02 -.266E+02 -.112E+02 -.450E+02 0.284E+02 0.136E+00 0.259E+01 -.183E+01 -.472E-04 -.690E-04 0.871E-05
0.448E+02 0.139E+02 0.278E+02 -.473E+02 -.138E+02 -.298E+02 0.247E+01 -.154E+00 0.198E+01 -.409E-04 -.543E-04 0.515E-04
-.333E+02 0.256E+02 0.347E+02 0.348E+02 -.271E+02 -.370E+02 -.152E+01 0.152E+01 0.237E+01 0.708E-04 -.925E-04 -.106E-04
-.430E+02 0.158E+01 -.308E+02 0.449E+02 -.111E+01 0.333E+02 -.183E+01 -.485E+00 -.250E+01 0.859E-04 -.379E-04 0.463E-04
0.487E+02 0.863E+00 -.204E+02 -.519E+02 -.131E+01 0.210E+02 0.315E+01 0.431E+00 -.470E+00 -.233E-04 0.120E-04 0.185E-04
-.118E+02 -.154E+02 -.467E+02 0.133E+02 0.162E+02 0.493E+02 -.154E+01 -.836E+00 -.261E+01 -.112E-04 0.464E-04 0.443E-04
0.282E+02 -.255E+02 0.242E+02 -.311E+02 0.263E+02 -.247E+02 0.302E+01 -.792E+00 0.452E+00 0.369E-04 0.105E-03 0.267E-04
-.245E+02 -.255E+02 0.308E+02 0.264E+02 0.267E+02 -.331E+02 -.180E+01 -.123E+01 0.224E+01 -.145E-04 0.934E-04 0.101E-04
-.249E+02 -.287E+02 -.244E+02 0.258E+02 0.298E+02 0.270E+02 -.996E+00 -.105E+01 -.266E+01 -.275E-04 0.860E-04 -.162E-04
-.456E+02 -.881E+02 -.193E+02 0.512E+02 0.953E+02 0.207E+02 -.518E+01 -.679E+01 -.128E+01 -.227E-03 -.200E-03 -.450E-04
-----------------------------------------------------------------------------------------------
-.131E+02 -.245E+02 -.340E+02 -.853E-13 0.711E-13 -.160E-12 0.131E+02 0.245E+02 0.340E+02 -.224E-03 0.608E-03 0.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68215 2.36643 4.76567 0.025949 0.031570 -0.001145
5.42143 4.74990 3.74612 0.014920 0.025614 -0.022133
3.30490 3.75334 6.62346 0.085626 0.059922 0.060288
2.80625 6.35621 5.99296 -0.400640 -0.557552 0.139966
3.29690 2.43915 5.64547 -0.011258 -0.061872 -0.028588
5.95371 3.31040 4.31477 -0.040091 0.019064 0.011852
2.66466 5.16904 7.14834 -0.015306 0.216346 -0.126888
5.30011 6.39210 3.79870 -0.089438 -0.018920 -0.065668
3.23405 1.22389 6.49850 0.017712 -0.033983 0.002126
2.13576 2.51187 4.71969 -0.030814 -0.005595 -0.045058
6.66256 2.60169 3.21670 -0.013722 -0.006000 0.041739
6.82676 3.54279 5.50136 0.027752 -0.003864 -0.021632
1.21399 4.96215 7.36973 -0.073777 -0.014148 0.047948
3.39673 5.57377 8.38259 -0.020491 -0.024366 -0.012362
3.87916 6.78624 3.56915 0.129960 0.006066 -0.033108
6.16002 6.97753 2.73502 0.069919 0.018760 -0.051181
5.77042 6.91014 5.12362 -0.034628 -0.005259 0.000701
3.39130 7.09853 6.15871 0.358326 0.354216 0.103145
-----------------------------------------------------------------------------------
total drift: -0.006809 -0.025002 0.007607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3612879210 eV
energy without entropy= -90.3782494158 energy(sigma->0) = -90.36694175
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.982 0.005 4.220
4 1.244 2.951 0.011 4.206
5 0.672 0.960 0.309 1.940
6 0.671 0.957 0.308 1.935
7 0.673 0.960 0.299 1.931
8 0.687 0.976 0.204 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 161.647
User time (sec): 160.744
System time (sec): 0.904
Elapsed time (sec): 162.034
Maximum memory used (kb): 894624.
Average memory used (kb): N/A
Minor page faults: 180903
Major page faults: 0
Voluntary context switches: 4758