./iterations/neb0_image01_iter268_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 09:00:40
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.554 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.368 0.685- 5 1.64 7 1.65
4 0.273 0.631 0.620- 18 0.97 7 1.65
5 0.327 0.249 0.573- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.541 0.642 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.119 0.644- 5 1.49
10 0.208 0.257 0.484- 5 1.49
11 0.662 0.252 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.745- 7 1.48
14 0.320 0.548 0.860- 7 1.49
15 0.408 0.682 0.304- 8 1.49
16 0.651 0.705 0.281- 8 1.49
17 0.552 0.688 0.501- 8 1.50
18 0.359 0.676 0.617- 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)
0.462159670 0.259852640 0.480053910
0.553818250 0.478346120 0.349739620
0.321667090 0.368399240 0.685019270
0.273069710 0.631010360 0.619945450
0.327233250 0.248666810 0.572604960
0.594865720 0.339168850 0.426352270
0.253927080 0.511033510 0.732196310
0.540655160 0.642197180 0.358706530
0.332780400 0.118552200 0.644019760
0.207969500 0.257451360 0.483843010
0.661819830 0.251799570 0.326833610
0.682705800 0.372197460 0.542376060
0.107076420 0.493707110 0.745472670
0.320439470 0.548191440 0.860293140
0.408218290 0.682326140 0.304210060
0.651082500 0.705290970 0.281260390
0.551816830 0.688077370 0.501184760
0.358780930 0.676249350 0.616946130
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)
0.46215967 0.25985264 0.48005391
0.55381825 0.47834612 0.34973962
0.32166709 0.36839924 0.68501927
0.27306971 0.63101036 0.61994545
0.32723325 0.24866681 0.57260496
0.59486572 0.33916885 0.42635227
0.25392708 0.51103351 0.73219631
0.54065516 0.64219718 0.35870653
0.33278040 0.11855220 0.64401976
0.20796950 0.25745136 0.48384301
0.66181983 0.25179957 0.32683361
0.68270580 0.37219746 0.54237606
0.10707642 0.49370711 0.74547267
0.32043947 0.54819144 0.86029314
0.40821829 0.68232614 0.30421006
0.65108250 0.70529097 0.28126039
0.55181683 0.68807737 0.50118476
0.35878093 0.67624935 0.61694613
position of ions in cartesian coordinates (Angst):
4.62159670 2.59852640 4.80053910
5.53818250 4.78346120 3.49739620
3.21667090 3.68399240 6.85019270
2.73069710 6.31010360 6.19945450
3.27233250 2.48666810 5.72604960
5.94865720 3.39168850 4.26352270
2.53927080 5.11033510 7.32196310
5.40655160 6.42197180 3.58706530
3.32780400 1.18552200 6.44019760
2.07969500 2.57451360 4.83843010
6.61819830 2.51799570 3.26833610
6.82705800 3.72197460 5.42376060
1.07076420 4.93707110 7.45472670
3.20439470 5.48191440 8.60293140
4.08218290 6.82326140 3.04210060
6.51082500 7.05290970 2.81260390
5.51816830 6.88077370 5.01184760
3.58780930 6.76249350 6.16946130
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3627811E+03 (-0.1433078E+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 = 838.41071194
-Hartree energ DENC = -2632.88398318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85078760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00996228
eigenvalues EBANDS = -275.33116445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.78113218 eV
energy without entropy = 362.77116990 energy(sigma->0) = 362.77781142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3587813E+03 (-0.3446292E+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 = 838.41071194
-Hartree energ DENC = -2632.88398318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85078760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00162904
eigenvalues EBANDS = -634.10415610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.99980730 eV
energy without entropy = 3.99817825 energy(sigma->0) = 3.99926428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9946442E+02 (-0.9910757E+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 = 838.41071194
-Hartree energ DENC = -2632.88398318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85078760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02234497
eigenvalues EBANDS = -733.58928855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46460923 eV
energy without entropy = -95.48695420 energy(sigma->0) = -95.47205756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4768071E+01 (-0.4754982E+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 = 838.41071194
-Hartree energ DENC = -2632.88398318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85078760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03081795
eigenvalues EBANDS = -738.36583293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23268063 eV
energy without entropy = -100.26349858 energy(sigma->0) = -100.24295328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9306534E-01 (-0.9302668E-01)
number of electron 50.0000162 magnetization
augmentation part 2.6708446 magnetization
Broyden mixing:
rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2632.88398318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85078760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03040107
eigenvalues EBANDS = -738.45848140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32574597 eV
energy without entropy = -100.35614704 energy(sigma->0) = -100.33587966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8624461E+01 (-0.3094866E+01)
number of electron 50.0000138 magnetization
augmentation part 2.1074840 magnetization
Broyden mixing:
rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2735.90790825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62098603
PAW double counting = 3104.29155156 -3042.70360697
entropy T*S EENTRO = 0.02027552
eigenvalues EBANDS = -632.06844637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70128534 eV
energy without entropy = -91.72156086 energy(sigma->0) = -91.70804384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8075454E+00 (-0.1836176E+00)
number of electron 50.0000136 magnetization
augmentation part 2.0204562 magnetization
Broyden mixing:
rms(total) = 0.48414E+00 rms(broyden)= 0.48407E+00
rms(prec ) = 0.58983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.1419 1.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2761.99288993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70656484
PAW double counting = 4727.85391655 -4666.37396293
entropy T*S EENTRO = 0.01902351
eigenvalues EBANDS = -607.15225512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89373994 eV
energy without entropy = -90.91276345 energy(sigma->0) = -90.90008111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3785244E+00 (-0.5541546E-01)
number of electron 50.0000137 magnetization
augmentation part 2.0439966 magnetization
Broyden mixing:
rms(total) = 0.16839E+00 rms(broyden)= 0.16837E+00
rms(prec ) = 0.22825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2071 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2776.83845626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94112314
PAW double counting = 5439.05123318 -5377.57141199
entropy T*S EENTRO = 0.01840918
eigenvalues EBANDS = -593.16197598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51521559 eV
energy without entropy = -90.53362477 energy(sigma->0) = -90.52135198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8441583E-01 (-0.1357368E-01)
number of electron 50.0000137 magnetization
augmentation part 2.0470913 magnetization
Broyden mixing:
rms(total) = 0.42618E-01 rms(broyden)= 0.42595E-01
rms(prec ) = 0.84162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
2.3794 1.1072 1.1072 1.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2792.82912797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97844534
PAW double counting = 5751.14820332 -5689.72426510
entropy T*S EENTRO = 0.01797613
eigenvalues EBANDS = -578.06789462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43079976 eV
energy without entropy = -90.44877588 energy(sigma->0) = -90.43679180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4899750E-02 (-0.4558504E-02)
number of electron 50.0000136 magnetization
augmentation part 2.0360704 magnetization
Broyden mixing:
rms(total) = 0.31683E-01 rms(broyden)= 0.31669E-01
rms(prec ) = 0.53560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.2859 2.2859 0.9088 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2801.52399209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34731627
PAW double counting = 5787.76258975 -5726.35225238
entropy T*S EENTRO = 0.01777863
eigenvalues EBANDS = -569.72320334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42590001 eV
energy without entropy = -90.44367864 energy(sigma->0) = -90.43182622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3792093E-02 (-0.6534917E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0382735 magnetization
Broyden mixing:
rms(total) = 0.13989E-01 rms(broyden)= 0.13987E-01
rms(prec ) = 0.32256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.6778 1.9425 1.0410 1.1539 1.2350 1.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2802.43617466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29666905
PAW double counting = 5735.66792320 -5674.22511548
entropy T*S EENTRO = 0.01748834
eigenvalues EBANDS = -568.79634568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42969210 eV
energy without entropy = -90.44718044 energy(sigma->0) = -90.43552155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3613436E-02 (-0.7370091E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0431424 magnetization
Broyden mixing:
rms(total) = 0.13347E-01 rms(broyden)= 0.13336E-01
rms(prec ) = 0.23359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.6084 2.6084 0.9534 1.1234 1.1234 1.0913 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2804.75915369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36334041
PAW double counting = 5732.89205381 -5671.43542116
entropy T*S EENTRO = 0.01712546
eigenvalues EBANDS = -566.55711352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43330554 eV
energy without entropy = -90.45043100 energy(sigma->0) = -90.43901403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2582217E-02 (-0.1735543E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0414495 magnetization
Broyden mixing:
rms(total) = 0.75459E-02 rms(broyden)= 0.75444E-02
rms(prec ) = 0.14571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
3.3097 2.5888 2.0129 0.9257 1.0861 1.0861 1.0853 1.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2805.67180703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35358189
PAW double counting = 5714.93803973 -5653.48007580
entropy T*S EENTRO = 0.01717691
eigenvalues EBANDS = -565.63866659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43588775 eV
energy without entropy = -90.45306466 energy(sigma->0) = -90.44161339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3029255E-02 (-0.1291122E-03)
number of electron 50.0000136 magnetization
augmentation part 2.0402470 magnetization
Broyden mixing:
rms(total) = 0.59638E-02 rms(broyden)= 0.59610E-02
rms(prec ) = 0.93009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
4.4125 2.4506 2.3757 1.1368 1.1368 1.0509 0.8997 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.05999613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38637719
PAW double counting = 5723.91320876 -5662.45557110
entropy T*S EENTRO = 0.01708019
eigenvalues EBANDS = -564.28587906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43891701 eV
energy without entropy = -90.45599720 energy(sigma->0) = -90.44461041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1968155E-02 (-0.3746814E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0391425 magnetization
Broyden mixing:
rms(total) = 0.46835E-02 rms(broyden)= 0.46823E-02
rms(prec ) = 0.68739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
5.1740 2.6441 2.3716 1.4669 1.0690 1.0690 1.0736 1.0736 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.60668389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40257838
PAW double counting = 5729.56765320 -5668.11331063
entropy T*S EENTRO = 0.01698632
eigenvalues EBANDS = -563.75397168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44088516 eV
energy without entropy = -90.45787149 energy(sigma->0) = -90.44654727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1502712E-02 (-0.8562750E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0412005 magnetization
Broyden mixing:
rms(total) = 0.35897E-02 rms(broyden)= 0.35852E-02
rms(prec ) = 0.49557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
6.0965 3.0161 2.5700 1.8549 1.0184 1.0184 1.1341 1.1341 1.0732 0.9315
0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.51476934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38619119
PAW double counting = 5723.81670226 -5662.35765018
entropy T*S EENTRO = 0.01693294
eigenvalues EBANDS = -563.83565789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44238788 eV
energy without entropy = -90.45932082 energy(sigma->0) = -90.44803219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7059552E-03 (-0.1244703E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0411969 magnetization
Broyden mixing:
rms(total) = 0.27109E-02 rms(broyden)= 0.27107E-02
rms(prec ) = 0.34259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8772
6.5166 3.0965 2.4968 2.1690 1.0364 1.0364 1.1426 1.1426 1.0570 0.8891
0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.56658429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38546098
PAW double counting = 5725.52489128 -5664.06605486
entropy T*S EENTRO = 0.01696474
eigenvalues EBANDS = -563.78363482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44309383 eV
energy without entropy = -90.46005857 energy(sigma->0) = -90.44874874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2703236E-03 (-0.1227735E-04)
number of electron 50.0000136 magnetization
augmentation part 2.0408388 magnetization
Broyden mixing:
rms(total) = 0.87940E-03 rms(broyden)= 0.87690E-03
rms(prec ) = 0.12062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
7.0046 3.4810 2.4674 2.4674 1.6541 1.0513 1.0513 1.1561 1.1561 1.0033
1.0033 0.8758 0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.53766530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38343018
PAW double counting = 5726.26562693 -5664.80665604
entropy T*S EENTRO = 0.01697365
eigenvalues EBANDS = -563.81093671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44336416 eV
energy without entropy = -90.46033781 energy(sigma->0) = -90.44902204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1515505E-03 (-0.2704657E-05)
number of electron 50.0000136 magnetization
augmentation part 2.0405161 magnetization
Broyden mixing:
rms(total) = 0.61834E-03 rms(broyden)= 0.61780E-03
rms(prec ) = 0.78565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9549
7.2689 4.1147 2.7113 2.2297 1.8853 1.0369 1.0369 1.1333 1.1333 1.0835
1.0835 0.9609 0.8450 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.55884226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38526040
PAW double counting = 5727.92065842 -5666.46228442
entropy T*S EENTRO = 0.01696318
eigenvalues EBANDS = -563.79113417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44351571 eV
energy without entropy = -90.46047889 energy(sigma->0) = -90.44917010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3412001E-04 (-0.5104914E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0404342 magnetization
Broyden mixing:
rms(total) = 0.78252E-03 rms(broyden)= 0.78245E-03
rms(prec ) = 0.96128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.5498 4.1860 2.5871 2.0615 2.0615 1.5891 1.0607 1.0607 1.1778 1.1778
1.0888 1.0888 0.8795 0.8537 0.8537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.56739314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38592687
PAW double counting = 5728.09011449 -5666.63190700
entropy T*S EENTRO = 0.01697041
eigenvalues EBANDS = -563.78312460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44354983 eV
energy without entropy = -90.46052024 energy(sigma->0) = -90.44920663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.3206433E-04 (-0.5700695E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0404636 magnetization
Broyden mixing:
rms(total) = 0.44080E-03 rms(broyden)= 0.44072E-03
rms(prec ) = 0.56458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9569
7.6561 4.5396 2.7712 2.7712 2.1182 1.5843 1.0432 1.0432 1.0714 1.0714
1.0820 1.0820 0.8711 0.8711 0.8984 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.55151710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38524434
PAW double counting = 5726.75929809 -5665.30110272
entropy T*S EENTRO = 0.01696861
eigenvalues EBANDS = -563.79833625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44358189 eV
energy without entropy = -90.46055050 energy(sigma->0) = -90.44923809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1014957E-04 (-0.6179490E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0405703 magnetization
Broyden mixing:
rms(total) = 0.22954E-03 rms(broyden)= 0.22911E-03
rms(prec ) = 0.28484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9028
7.6309 4.6471 2.7579 2.7579 2.0674 1.6735 1.0091 1.0091 1.0380 1.0380
1.0832 1.0832 0.9858 0.9858 0.8917 0.8446 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.54104522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38470048
PAW double counting = 5726.46662714 -5665.00826991
entropy T*S EENTRO = 0.01696184
eigenvalues EBANDS = -563.80842952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44359204 eV
energy without entropy = -90.46055388 energy(sigma->0) = -90.44924599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1244103E-05 (-0.1223748E-06)
number of electron 50.0000136 magnetization
augmentation part 2.0405703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.41071194
-Hartree energ DENC = -2807.54151859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38465974
PAW double counting = 5726.57641500 -5665.11806926
entropy T*S EENTRO = 0.01696122
eigenvalues EBANDS = -563.80790454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44359328 eV
energy without entropy = -90.46055450 energy(sigma->0) = -90.44924702
--------------------------------------------------------------------------------------------------------
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 -79.7034 2 -79.7035 3 -79.6497 4 -79.6376 5 -93.1112
6 -93.1092 7 -92.9770 8 -92.8642 9 -39.6467 10 -39.6350
11 -39.6495 12 -39.6338 13 -39.6292 14 -39.6143 15 -39.7862
16 -39.7952 17 -39.9266 18 -43.9406
E-fermi : -5.8212 XC(G=0): -2.6584 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2129 2.00000
2 -24.0239 2.00000
3 -23.6754 2.00000
4 -23.3525 2.00000
5 -14.1118 2.00000
6 -13.3684 2.00000
7 -12.6416 2.00000
8 -11.5983 2.00000
9 -10.5880 2.00000
10 -9.7317 2.00000
11 -9.4589 2.00000
12 -9.2680 2.00000
13 -9.0485 2.00000
14 -8.6174 2.00000
15 -8.4619 2.00000
16 -8.2132 2.00000
17 -7.9143 2.00000
18 -7.7387 2.00000
19 -7.1657 2.00000
20 -6.8571 2.00000
21 -6.7184 2.00000
22 -6.5610 2.00000
23 -6.3648 2.00083
24 -6.2173 2.01703
25 -5.9821 1.98229
26 -0.0269 0.00000
27 0.0419 0.00000
28 0.5496 0.00000
29 0.6715 0.00000
30 0.7057 0.00000
31 1.0952 0.00000
32 1.3855 0.00000
33 1.5088 0.00000
34 1.6229 0.00000
35 1.6607 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2136 2.00000
2 -24.0244 2.00000
3 -23.6759 2.00000
4 -23.3529 2.00000
5 -14.1120 2.00000
6 -13.3686 2.00000
7 -12.6421 2.00000
8 -11.5986 2.00000
9 -10.5875 2.00000
10 -9.7316 2.00000
11 -9.4614 2.00000
12 -9.2683 2.00000
13 -9.0482 2.00000
14 -8.6179 2.00000
15 -8.4619 2.00000
16 -8.2129 2.00000
17 -7.9154 2.00000
18 -7.7395 2.00000
19 -7.1680 2.00000
20 -6.8586 2.00000
21 -6.7190 2.00000
22 -6.5621 2.00000
23 -6.3678 2.00077
24 -6.2110 2.01879
25 -5.9881 1.99658
26 0.0367 0.00000
27 0.0975 0.00000
28 0.5760 0.00000
29 0.6812 0.00000
30 0.7729 0.00000
31 0.9443 0.00000
32 1.2384 0.00000
33 1.4360 0.00000
34 1.6614 0.00000
35 1.6872 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2135 2.00000
2 -24.0243 2.00000
3 -23.6759 2.00000
4 -23.3529 2.00000
5 -14.1117 2.00000
6 -13.3685 2.00000
7 -12.6431 2.00000
8 -11.5990 2.00000
9 -10.5858 2.00000
10 -9.7322 2.00000
11 -9.4596 2.00000
12 -9.2695 2.00000
13 -9.0482 2.00000
14 -8.6162 2.00000
15 -8.4654 2.00000
16 -8.2150 2.00000
17 -7.9183 2.00000
18 -7.7384 2.00000
19 -7.1649 2.00000
20 -6.8591 2.00000
21 -6.7226 2.00000
22 -6.5609 2.00000
23 -6.3623 2.00088
24 -6.2184 2.01673
25 -5.9766 1.96765
26 0.0004 0.00000
27 0.0798 0.00000
28 0.5148 0.00000
29 0.6474 0.00000
30 0.9700 0.00000
31 0.9757 0.00000
32 1.0678 0.00000
33 1.4385 0.00000
34 1.5858 0.00000
35 1.7052 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2135 2.00000
2 -24.0243 2.00000
3 -23.6760 2.00000
4 -23.3528 2.00000
5 -14.1121 2.00000
6 -13.3683 2.00000
7 -12.6422 2.00000
8 -11.5992 2.00000
9 -10.5878 2.00000
10 -9.7323 2.00000
11 -9.4602 2.00000
12 -9.2696 2.00000
13 -9.0469 2.00000
14 -8.6165 2.00000
15 -8.4624 2.00000
16 -8.2145 2.00000
17 -7.9157 2.00000
18 -7.7390 2.00000
19 -7.1683 2.00000
20 -6.8549 2.00000
21 -6.7191 2.00000
22 -6.5599 2.00000
23 -6.3696 2.00074
24 -6.2182 2.01678
25 -5.9826 1.98365
26 0.0313 0.00000
27 0.1188 0.00000
28 0.4875 0.00000
29 0.6553 0.00000
30 0.7816 0.00000
31 1.0190 0.00000
32 1.1539 0.00000
33 1.4250 0.00000
34 1.6148 0.00000
35 1.6919 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2134 2.00000
2 -24.0243 2.00000
3 -23.6759 2.00000
4 -23.3529 2.00000
5 -14.1116 2.00000
6 -13.3684 2.00000
7 -12.6432 2.00000
8 -11.5988 2.00000
9 -10.5851 2.00000
10 -9.7317 2.00000
11 -9.4617 2.00000
12 -9.2693 2.00000
13 -9.0473 2.00000
14 -8.6162 2.00000
15 -8.4652 2.00000
16 -8.2143 2.00000
17 -7.9186 2.00000
18 -7.7385 2.00000
19 -7.1666 2.00000
20 -6.8597 2.00000
21 -6.7220 2.00000
22 -6.5612 2.00000
23 -6.3645 2.00084
24 -6.2115 2.01866
25 -5.9814 1.98049
26 0.0509 0.00000
27 0.1141 0.00000
28 0.5877 0.00000
29 0.7192 0.00000
30 0.8474 0.00000
31 1.0319 0.00000
32 1.2047 0.00000
33 1.2873 0.00000
34 1.4722 0.00000
35 1.5398 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2135 2.00000
2 -24.0243 2.00000
3 -23.6760 2.00000
4 -23.3527 2.00000
5 -14.1118 2.00000
6 -13.3681 2.00000
7 -12.6433 2.00000
8 -11.5991 2.00000
9 -10.5852 2.00000
10 -9.7324 2.00000
11 -9.4604 2.00000
12 -9.2708 2.00000
13 -9.0461 2.00000
14 -8.6148 2.00000
15 -8.4656 2.00000
16 -8.2158 2.00000
17 -7.9190 2.00000
18 -7.7381 2.00000
19 -7.1668 2.00000
20 -6.8558 2.00000
21 -6.7224 2.00000
22 -6.5591 2.00000
23 -6.3663 2.00080
24 -6.2189 2.01661
25 -5.9762 1.96665
26 0.0452 0.00000
27 0.1374 0.00000
28 0.5414 0.00000
29 0.6723 0.00000
30 0.8086 0.00000
31 1.0052 0.00000
32 1.1383 0.00000
33 1.3103 0.00000
34 1.4587 0.00000
35 1.7660 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2133 2.00000
2 -24.0243 2.00000
3 -23.6759 2.00000
4 -23.3529 2.00000
5 -14.1121 2.00000
6 -13.3683 2.00000
7 -12.6422 2.00000
8 -11.5989 2.00000
9 -10.5871 2.00000
10 -9.7319 2.00000
11 -9.4621 2.00000
12 -9.2695 2.00000
13 -9.0461 2.00000
14 -8.6164 2.00000
15 -8.4621 2.00000
16 -8.2137 2.00000
17 -7.9160 2.00000
18 -7.7394 2.00000
19 -7.1701 2.00000
20 -6.8555 2.00000
21 -6.7186 2.00000
22 -6.5602 2.00000
23 -6.3715 2.00070
24 -6.2113 2.01871
25 -5.9877 1.99561
26 0.0503 0.00000
27 0.1954 0.00000
28 0.6156 0.00000
29 0.6543 0.00000
30 0.8039 0.00000
31 0.9936 0.00000
32 1.1890 0.00000
33 1.2770 0.00000
34 1.4082 0.00000
35 1.5966 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2131 2.00000
2 -24.0239 2.00000
3 -23.6755 2.00000
4 -23.3524 2.00000
5 -14.1116 2.00000
6 -13.3680 2.00000
7 -12.6431 2.00000
8 -11.5986 2.00000
9 -10.5843 2.00000
10 -9.7316 2.00000
11 -9.4622 2.00000
12 -9.2702 2.00000
13 -9.0450 2.00000
14 -8.6144 2.00000
15 -8.4649 2.00000
16 -8.2147 2.00000
17 -7.9189 2.00000
18 -7.7376 2.00000
19 -7.1680 2.00000
20 -6.8559 2.00000
21 -6.7215 2.00000
22 -6.5590 2.00000
23 -6.3677 2.00077
24 -6.2114 2.01870
25 -5.9807 1.97876
26 0.0857 0.00000
27 0.1769 0.00000
28 0.5810 0.00000
29 0.6709 0.00000
30 0.9528 0.00000
31 1.0885 0.00000
32 1.1312 0.00000
33 1.2959 0.00000
34 1.4149 0.00000
35 1.5113 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
13.684 -16.767 -0.034 -0.019 0.001 0.042 0.024 -0.001
-16.767 20.574 0.043 0.024 -0.001 -0.054 -0.030 0.001
-0.034 0.043 -10.246 0.018 -0.041 12.656 -0.024 0.055
-0.019 0.024 0.018 -10.260 0.067 -0.024 12.675 -0.090
0.001 -0.001 -0.041 0.067 -10.345 0.055 -0.090 12.788
0.042 -0.054 12.656 -0.024 0.055 -15.552 0.033 -0.074
0.024 -0.030 -0.024 12.675 -0.090 0.033 -15.577 0.121
-0.001 0.001 0.055 -0.090 12.788 -0.074 0.121 -15.730
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.116 0.064 -0.002 0.047 0.026 -0.001
0.580 0.140 0.108 0.061 -0.002 0.021 0.012 -0.000
0.116 0.108 2.266 -0.036 0.084 0.275 -0.025 0.056
0.064 0.061 -0.036 2.305 -0.135 -0.024 0.297 -0.092
-0.002 -0.002 0.084 -0.135 2.466 0.056 -0.092 0.411
0.047 0.021 0.275 -0.024 0.056 0.038 -0.007 0.016
0.026 0.012 -0.025 0.297 -0.092 -0.007 0.044 -0.026
-0.001 -0.000 0.056 -0.092 0.411 0.016 -0.026 0.077
------------------------ 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 -22.46532 855.37628 5.49772 -24.87967 -91.62978 -594.42825
Hartree 710.72685 1309.67867 787.14160 -39.39209 -51.96271 -425.24496
E(xc) -204.13706 -203.60012 -204.37098 0.10826 -0.08503 -0.32841
Local -1262.97579 -2722.98975 -1385.82791 73.17315 139.17996 1006.47939
n-local 17.11724 16.72683 15.80814 0.40663 -0.41809 -0.21011
augment 6.89384 6.66453 8.13066 -0.61423 0.26003 0.48749
Kinetic 744.32294 727.79934 762.97689 -8.73072 4.39276 13.14066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9842569 -2.8111682 -3.1108318 0.0713395 -0.2628714 -0.1041943
in kB -4.7813088 -4.5039899 -4.9841042 0.1142985 -0.4211666 -0.1669377
external PRESSURE = -4.7564676 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
-----------------------------------------------------------------------------------------------
-.266E+02 0.160E+03 0.559E+02 0.268E+02 -.174E+03 -.636E+02 -.350E+00 0.137E+02 0.772E+01 -.153E-03 -.770E-03 0.279E-03
-.496E+02 -.339E+02 0.143E+03 0.442E+02 0.285E+02 -.160E+03 0.540E+01 0.544E+01 0.173E+02 0.374E-03 0.406E-03 -.230E-03
0.134E+02 0.644E+02 -.145E+03 -.156E+01 -.685E+02 0.158E+03 -.118E+02 0.409E+01 -.132E+02 -.538E-04 -.305E-03 0.391E-03
0.100E+03 -.157E+03 0.377E+02 -.133E+03 0.162E+03 -.582E+02 0.321E+02 -.502E+01 0.205E+02 -.952E-03 0.845E-03 -.198E-03
0.104E+03 0.136E+03 0.160E+01 -.107E+03 -.138E+03 -.186E+01 0.291E+01 0.249E+01 0.264E+00 -.261E-03 -.245E-03 0.378E-03
-.156E+03 0.662E+02 0.160E+02 0.160E+03 -.671E+02 -.155E+02 -.360E+01 0.898E+00 -.534E+00 0.456E-03 -.620E-03 0.331E-03
0.870E+02 -.363E+02 -.140E+03 -.886E+02 0.379E+02 0.142E+03 0.160E+01 -.163E+01 -.240E+01 -.925E-04 0.515E-03 -.322E-03
-.222E+02 -.145E+03 0.395E+02 0.219E+02 0.148E+03 -.397E+02 0.322E+00 -.309E+01 0.178E+00 -.436E-04 0.899E-03 -.317E-04
0.704E+01 0.450E+02 -.220E+02 -.692E+01 -.478E+02 0.236E+02 -.118E+00 0.280E+01 -.154E+01 -.445E-04 -.962E-04 0.468E-04
0.444E+02 0.137E+02 0.269E+02 -.469E+02 -.135E+02 -.288E+02 0.253E+01 -.180E+00 0.189E+01 -.595E-04 -.569E-04 0.598E-04
-.318E+02 0.306E+02 0.311E+02 0.332E+02 -.325E+02 -.332E+02 -.145E+01 0.189E+01 0.217E+01 0.795E-04 -.134E-03 -.447E-04
-.419E+02 -.894E+00 -.303E+02 0.438E+02 0.156E+01 0.328E+02 -.185E+01 -.684E+00 -.244E+01 0.117E-03 -.360E-04 0.115E-03
0.488E+02 0.501E+00 -.173E+02 -.520E+02 -.857E+00 0.176E+02 0.317E+01 0.360E+00 -.287E+00 -.465E-04 0.291E-04 0.131E-04
-.929E+01 -.147E+02 -.458E+02 0.107E+02 0.155E+02 0.485E+02 -.140E+01 -.777E+00 -.271E+01 0.169E-05 0.527E-04 0.477E-04
0.282E+02 -.240E+02 0.244E+02 -.310E+02 0.249E+02 -.256E+02 0.283E+01 -.835E+00 0.115E+01 -.814E-05 0.100E-03 -.215E-04
-.295E+02 -.263E+02 0.232E+02 0.319E+02 0.277E+02 -.248E+02 -.233E+01 -.133E+01 0.163E+01 0.451E-05 0.104E-03 -.418E-04
-.165E+02 -.288E+02 -.246E+02 0.168E+02 0.298E+02 0.274E+02 -.305E+00 -.932E+00 -.280E+01 -.149E-04 0.119E-03 0.575E-04
-.701E+02 -.626E+02 -.160E+01 0.775E+02 0.667E+02 0.111E+01 -.726E+01 -.404E+01 0.442E+00 -.551E-03 -.151E-03 0.375E-04
-----------------------------------------------------------------------------------------------
-.203E+02 -.131E+02 -.273E+02 0.711E-13 0.284E-13 -.770E-13 0.203E+02 0.132E+02 0.273E+02 -.125E-02 0.656E-03 0.867E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62160 2.59853 4.80054 -0.063808 -0.013762 0.025290
5.53818 4.78346 3.49740 -0.003473 0.022116 0.014921
3.21667 3.68399 6.85019 0.034936 0.001442 -0.029138
2.73070 6.31010 6.19945 -0.080336 -0.063997 0.028855
3.27233 2.48667 5.72605 0.000995 0.010780 0.005505
5.94866 3.39169 4.26352 0.050911 0.024533 -0.000589
2.53927 5.11034 7.32196 0.000412 -0.013174 0.037525
5.40655 6.42197 3.58707 0.002360 -0.023751 -0.011026
3.32780 1.18552 6.44020 0.002419 -0.011947 0.019387
2.07969 2.57451 4.83843 -0.001574 0.003228 -0.018463
6.61820 2.51800 3.26834 0.007471 -0.019146 0.022675
6.82706 3.72197 5.42376 -0.002279 -0.020788 -0.010235
1.07076 4.93707 7.45473 -0.012131 0.003390 0.000454
3.20439 5.48191 8.60293 -0.020232 -0.024207 -0.008490
4.08218 6.82326 3.04210 -0.001428 0.041458 -0.013671
6.51083 7.05291 2.81260 0.003096 0.025227 -0.027282
5.51817 6.88077 5.01185 -0.025772 -0.005899 0.013208
3.58781 6.76249 6.16946 0.108434 0.064500 -0.048926
-----------------------------------------------------------------------------------
total drift: 0.003751 0.005416 0.010789
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4435932839 eV
energy without entropy= -90.4605545016 energy(sigma->0) = -90.44924702
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.219
2 1.234 2.975 0.005 4.214
3 1.236 2.972 0.005 4.213
4 1.246 2.944 0.011 4.201
5 0.670 0.957 0.308 1.935
6 0.670 0.959 0.311 1.940
7 0.675 0.961 0.299 1.935
8 0.687 0.978 0.205 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.411
User time (sec): 159.527
System time (sec): 0.884
Elapsed time (sec): 160.590
Maximum memory used (kb): 890456.
Average memory used (kb): N/A
Minor page faults: 174774
Major page faults: 0
Voluntary context switches: 3480