iterations/neb0_image01_iter31_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 21:54:39
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 0.242 0.472- 5 1.64 6 1.64
2 0.552 0.476 0.368- 6 1.65 8 1.65
3 0.333 0.380 0.659- 7 1.64 5 1.65
4 0.270 0.644 0.622- 18 0.98 7 1.65
5 0.328 0.250 0.558- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.599 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.267 0.515 0.724- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.639 0.373- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.318 0.125 0.639- 5 1.49
10 0.214 0.261 0.463- 5 1.49
11 0.673 0.252 0.330- 6 1.48
12 0.684 0.351 0.552- 6 1.49
13 0.123 0.492 0.745- 7 1.48
14 0.341 0.537 0.852- 7 1.49
15 0.388 0.676 0.344- 8 1.49
16 0.616 0.705 0.270- 8 1.50
17 0.561 0.689 0.511- 8 1.50
18 0.343 0.709 0.617- 4 0.98
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)
0.467893400 0.241799630 0.471928050
0.552315930 0.476054340 0.368185900
0.333323560 0.379598450 0.658978870
0.269758180 0.644459140 0.621957810
0.328485370 0.249563780 0.558286760
0.599422160 0.331347510 0.431162300
0.267462340 0.515318130 0.724240700
0.529546060 0.639190200 0.372740490
0.318099930 0.124959870 0.639377620
0.214128100 0.260996240 0.463381460
0.672943430 0.251982260 0.329530840
0.684241190 0.350833300 0.552182680
0.122935800 0.491754420 0.745462980
0.341367630 0.536631370 0.852149360
0.388344870 0.676116910 0.343662840
0.615779230 0.704898150 0.269663150
0.560804200 0.688513740 0.510955030
0.343234760 0.708500490 0.617211140
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)
0.46789340 0.24179963 0.47192805
0.55231593 0.47605434 0.36818590
0.33332356 0.37959845 0.65897887
0.26975818 0.64445914 0.62195781
0.32848537 0.24956378 0.55828676
0.59942216 0.33134751 0.43116230
0.26746234 0.51531813 0.72424070
0.52954606 0.63919020 0.37274049
0.31809993 0.12495987 0.63937762
0.21412810 0.26099624 0.46338146
0.67294343 0.25198226 0.32953084
0.68424119 0.35083330 0.55218268
0.12293580 0.49175442 0.74546298
0.34136763 0.53663137 0.85214936
0.38834487 0.67611691 0.34366284
0.61577923 0.70489815 0.26966315
0.56080420 0.68851374 0.51095503
0.34323476 0.70850049 0.61721114
position of ions in cartesian coordinates (Angst):
4.67893400 2.41799630 4.71928050
5.52315930 4.76054340 3.68185900
3.33323560 3.79598450 6.58978870
2.69758180 6.44459140 6.21957810
3.28485370 2.49563780 5.58286760
5.99422160 3.31347510 4.31162300
2.67462340 5.15318130 7.24240700
5.29546060 6.39190200 3.72740490
3.18099930 1.24959870 6.39377620
2.14128100 2.60996240 4.63381460
6.72943430 2.51982260 3.29530840
6.84241190 3.50833300 5.52182680
1.22935800 4.91754420 7.45462980
3.41367630 5.36631370 8.52149360
3.88344870 6.76116910 3.43662840
6.15779230 7.04898150 2.69663150
5.60804200 6.88513740 5.10955030
3.43234760 7.08500490 6.17211140
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3660031E+03 (-0.1429449E+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 = 870.16380907
-Hartree energ DENC = -2665.39220707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82903140
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00229343
eigenvalues EBANDS = -271.32008381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.00307415 eV
energy without entropy = 366.00536758 energy(sigma->0) = 366.00383863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3629769E+03 (-0.3496567E+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 = 870.16380907
-Hartree energ DENC = -2665.39220707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82903140
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00254703
eigenvalues EBANDS = -634.30186676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.02613167 eV
energy without entropy = 3.02358464 energy(sigma->0) = 3.02528266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9867928E+02 (-0.9833350E+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 = 870.16380907
-Hartree energ DENC = -2665.39220707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82903140
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02148924
eigenvalues EBANDS = -733.00009121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65315058 eV
energy without entropy = -95.67463982 energy(sigma->0) = -95.66031366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4496059E+01 (-0.4485955E+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 = 870.16380907
-Hartree energ DENC = -2665.39220707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82903140
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02844392
eigenvalues EBANDS = -737.50310453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14920921 eV
energy without entropy = -100.17765313 energy(sigma->0) = -100.15869051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9000678E-01 (-0.8995576E-01)
number of electron 50.0000078 magnetization
augmentation part 2.6733480 magnetization
Broyden mixing:
rms(total) = 0.22181E+01 rms(broyden)= 0.22171E+01
rms(prec ) = 0.27285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2665.39220707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82903140
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02795285
eigenvalues EBANDS = -737.59262023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23921598 eV
energy without entropy = -100.26716883 energy(sigma->0) = -100.24853360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8602063E+01 (-0.3106089E+01)
number of electron 50.0000066 magnetization
augmentation part 2.1096982 magnetization
Broyden mixing:
rms(total) = 0.11651E+01 rms(broyden)= 0.11647E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2768.15787419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57902815
PAW double counting = 3099.83449616 -3038.24717670
entropy T*S EENTRO = 0.01936596
eigenvalues EBANDS = -631.46395285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63715321 eV
energy without entropy = -91.65651917 energy(sigma->0) = -91.64360853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8132658E+00 (-0.1817068E+00)
number of electron 50.0000065 magnetization
augmentation part 2.0234684 magnetization
Broyden mixing:
rms(total) = 0.48286E+00 rms(broyden)= 0.48279E+00
rms(prec ) = 0.58953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
1.1398 1.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2794.00713086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64853012
PAW double counting = 4711.63976660 -4650.16277282
entropy T*S EENTRO = 0.01843813
eigenvalues EBANDS = -606.75967884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82388740 eV
energy without entropy = -90.84232553 energy(sigma->0) = -90.83003344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3816132E+00 (-0.5667995E-01)
number of electron 50.0000065 magnetization
augmentation part 2.0466226 magnetization
Broyden mixing:
rms(total) = 0.16744E+00 rms(broyden)= 0.16743E+00
rms(prec ) = 0.22818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2040 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2808.97251246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88777153
PAW double counting = 5421.39476890 -5359.91981834
entropy T*S EENTRO = 0.01794728
eigenvalues EBANDS = -592.64939140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44227422 eV
energy without entropy = -90.46022150 energy(sigma->0) = -90.44825665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8517025E-01 (-0.1374640E-01)
number of electron 50.0000065 magnetization
augmentation part 2.0497977 magnetization
Broyden mixing:
rms(total) = 0.43244E-01 rms(broyden)= 0.43221E-01
rms(prec ) = 0.85555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.3597 1.1081 1.1081 1.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2825.01175219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91968648
PAW double counting = 5726.51652940 -5665.09774001
entropy T*S EENTRO = 0.01786618
eigenvalues EBANDS = -577.50065410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35710397 eV
energy without entropy = -90.37497015 energy(sigma->0) = -90.36305936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5831457E-02 (-0.4383561E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0391458 magnetization
Broyden mixing:
rms(total) = 0.31306E-01 rms(broyden)= 0.31293E-01
rms(prec ) = 0.53969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
2.2620 2.2620 0.8964 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2833.51346537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27692401
PAW double counting = 5761.19167136 -5699.78689998
entropy T*S EENTRO = 0.01778994
eigenvalues EBANDS = -569.33625274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35127251 eV
energy without entropy = -90.36906245 energy(sigma->0) = -90.35720249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3703246E-02 (-0.6388094E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0406978 magnetization
Broyden mixing:
rms(total) = 0.15381E-01 rms(broyden)= 0.15380E-01
rms(prec ) = 0.33797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.6560 1.9845 1.0698 1.0698 1.2091 1.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2834.81888710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24692236
PAW double counting = 5713.22140937 -5651.78691388
entropy T*S EENTRO = 0.01763236
eigenvalues EBANDS = -568.03409913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35497576 eV
energy without entropy = -90.37260812 energy(sigma->0) = -90.36085321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3438346E-02 (-0.6956007E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0453315 magnetization
Broyden mixing:
rms(total) = 0.12458E-01 rms(broyden)= 0.12447E-01
rms(prec ) = 0.23041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
2.6251 2.6165 0.9527 1.1284 1.1284 1.0969 1.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2837.09518780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30871167
PAW double counting = 5707.76138151 -5646.31249938
entropy T*S EENTRO = 0.01748513
eigenvalues EBANDS = -565.83726551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35841411 eV
energy without entropy = -90.37589924 energy(sigma->0) = -90.36424248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2833053E-02 (-0.1210231E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0446904 magnetization
Broyden mixing:
rms(total) = 0.76664E-02 rms(broyden)= 0.76658E-02
rms(prec ) = 0.14773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
3.4538 2.4587 2.0661 0.9315 1.0874 1.0874 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2838.06062454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29728246
PAW double counting = 5688.47013659 -5627.01790009
entropy T*S EENTRO = 0.01750194
eigenvalues EBANDS = -564.86660379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36124716 eV
energy without entropy = -90.37874910 energy(sigma->0) = -90.36708114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2929490E-02 (-0.1627076E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0429084 magnetization
Broyden mixing:
rms(total) = 0.58195E-02 rms(broyden)= 0.58155E-02
rms(prec ) = 0.93618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
4.3654 2.5774 2.2596 1.1344 1.1344 1.0588 0.9111 1.0027 1.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2839.52820064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33404837
PAW double counting = 5700.38812158 -5638.93705671
entropy T*S EENTRO = 0.01746712
eigenvalues EBANDS = -563.43751664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36417665 eV
energy without entropy = -90.38164377 energy(sigma->0) = -90.36999902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2203087E-02 (-0.3881329E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0421306 magnetization
Broyden mixing:
rms(total) = 0.39215E-02 rms(broyden)= 0.39202E-02
rms(prec ) = 0.59873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
5.1153 2.6756 2.3141 1.0582 1.0582 1.3680 1.0830 1.0830 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2839.95562919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34114110
PAW double counting = 5702.81788948 -5641.36900391
entropy T*S EENTRO = 0.01740491
eigenvalues EBANDS = -563.01714239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36637974 eV
energy without entropy = -90.38378464 energy(sigma->0) = -90.37218137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1212425E-02 (-0.5273175E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0435488 magnetization
Broyden mixing:
rms(total) = 0.32939E-02 rms(broyden)= 0.32908E-02
rms(prec ) = 0.46751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
5.7458 2.9199 2.5832 1.7332 0.9920 0.9920 1.1212 1.1212 1.0270 1.0270
0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2839.97528185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33321205
PAW double counting = 5699.55541446 -5638.10331709
entropy T*S EENTRO = 0.01736792
eigenvalues EBANDS = -562.99394791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36759216 eV
energy without entropy = -90.38496008 energy(sigma->0) = -90.37338147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 743
total energy-change (2. order) :-0.8942185E-03 (-0.1542106E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0437521 magnetization
Broyden mixing:
rms(total) = 0.19323E-02 rms(broyden)= 0.19317E-02
rms(prec ) = 0.25430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8346
6.3913 3.0034 2.4548 2.0592 0.9887 0.9887 1.1166 1.1166 1.0254 1.0254
0.9792 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2840.04084786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33156492
PAW double counting = 5700.42963396 -5638.97724520
entropy T*S EENTRO = 0.01737609
eigenvalues EBANDS = -562.92792855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36848638 eV
energy without entropy = -90.38586247 energy(sigma->0) = -90.37427841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2131464E-03 (-0.4650620E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0437266 magnetization
Broyden mixing:
rms(total) = 0.12240E-02 rms(broyden)= 0.12236E-02
rms(prec ) = 0.16488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
6.7874 3.6159 2.5435 2.3700 1.5988 0.9846 0.9846 1.1232 1.1232 1.0600
1.0600 0.9005 0.9005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2839.98845187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32816510
PAW double counting = 5699.97011469 -5638.51724537
entropy T*S EENTRO = 0.01737322
eigenvalues EBANDS = -562.97761556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36869953 eV
energy without entropy = -90.38607274 energy(sigma->0) = -90.37449060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2336380E-03 (-0.5167780E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0432563 magnetization
Broyden mixing:
rms(total) = 0.59271E-03 rms(broyden)= 0.59181E-03
rms(prec ) = 0.80193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.3221 3.9639 2.6262 2.3113 1.6397 0.9835 0.9835 1.0968 1.0968 1.0722
1.0722 1.0250 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2840.01758982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33006066
PAW double counting = 5702.09028028 -5640.63808182
entropy T*S EENTRO = 0.01736848
eigenvalues EBANDS = -562.94993121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36893316 eV
energy without entropy = -90.38630165 energy(sigma->0) = -90.37472266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3779994E-04 (-0.3298318E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0432438 magnetization
Broyden mixing:
rms(total) = 0.49782E-03 rms(broyden)= 0.49776E-03
rms(prec ) = 0.64332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9577
7.5188 4.2625 2.6415 2.1958 2.1958 0.9971 0.9971 1.1449 1.1449 1.2144
1.2144 1.0132 1.0132 0.9268 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2840.00529756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32959570
PAW double counting = 5701.86175535 -5640.40961888
entropy T*S EENTRO = 0.01736716
eigenvalues EBANDS = -562.96173301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36897096 eV
energy without entropy = -90.38633813 energy(sigma->0) = -90.37476002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.4446283E-04 (-0.7952341E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0433184 magnetization
Broyden mixing:
rms(total) = 0.15295E-03 rms(broyden)= 0.15264E-03
rms(prec ) = 0.20341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9599
7.6821 4.6053 2.5967 2.5967 1.9329 1.6747 0.9901 0.9901 1.1283 1.1283
1.1506 1.1506 0.9817 0.9817 0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2839.99286657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32918613
PAW double counting = 5701.17650815 -5639.72435765
entropy T*S EENTRO = 0.01736544
eigenvalues EBANDS = -562.97381119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36901543 eV
energy without entropy = -90.38638087 energy(sigma->0) = -90.37480391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1086714E-04 (-0.2352378E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0433593 magnetization
Broyden mixing:
rms(total) = 0.14903E-03 rms(broyden)= 0.14893E-03
rms(prec ) = 0.19251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9555
7.8147 4.8341 2.7604 2.7604 1.9944 1.8584 1.0008 1.0008 1.1643 1.1643
1.1331 1.1331 0.9774 0.9774 0.9168 0.9168 0.8352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2839.98939066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32897167
PAW double counting = 5700.91384527 -5639.46163465
entropy T*S EENTRO = 0.01736270
eigenvalues EBANDS = -562.97714090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36902629 eV
energy without entropy = -90.38638900 energy(sigma->0) = -90.37481386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3663521E-05 (-0.8135073E-07)
number of electron 50.0000065 magnetization
augmentation part 2.0433593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.16380907
-Hartree energ DENC = -2839.98909246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32898060
PAW double counting = 5700.91816599 -5639.46595976
entropy T*S EENTRO = 0.01736168
eigenvalues EBANDS = -562.97744628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36902996 eV
energy without entropy = -90.38639164 energy(sigma->0) = -90.37481718
--------------------------------------------------------------------------------------------------------
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 -79.6386 2 -79.7233 3 -79.6467 4 -79.6863 5 -93.1196
6 -93.1133 7 -92.9658 8 -92.8507 9 -39.6673 10 -39.6394
11 -39.6263 12 -39.6114 13 -39.5035 14 -39.6239 15 -39.7071
16 -39.7545 17 -39.8510 18 -43.9269
E-fermi : -5.7679 XC(G=0): -2.6543 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1927 2.00000
2 -23.9999 2.00000
3 -23.6477 2.00000
4 -23.3179 2.00000
5 -14.0757 2.00000
6 -13.4754 2.00000
7 -12.6583 2.00000
8 -11.6141 2.00000
9 -10.5478 2.00000
10 -9.7806 2.00000
11 -9.4317 2.00000
12 -9.2919 2.00000
13 -8.9702 2.00000
14 -8.5711 2.00000
15 -8.4434 2.00000
16 -8.1955 2.00000
17 -7.8990 2.00000
18 -7.6521 2.00000
19 -7.1040 2.00000
20 -6.9149 2.00000
21 -6.7512 2.00000
22 -6.5216 2.00000
23 -6.3370 2.00043
24 -6.1553 2.01949
25 -5.9283 1.98098
26 -0.0400 0.00000
27 0.0171 0.00000
28 0.5498 0.00000
29 0.6395 0.00000
30 0.7191 0.00000
31 1.1581 0.00000
32 1.3624 0.00000
33 1.5431 0.00000
34 1.6334 0.00000
35 1.7161 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0005 2.00000
3 -23.6482 2.00000
4 -23.3184 2.00000
5 -14.0759 2.00000
6 -13.4756 2.00000
7 -12.6588 2.00000
8 -11.6146 2.00000
9 -10.5474 2.00000
10 -9.7802 2.00000
11 -9.4342 2.00000
12 -9.2924 2.00000
13 -8.9702 2.00000
14 -8.5715 2.00000
15 -8.4430 2.00000
16 -8.1956 2.00000
17 -7.9002 2.00000
18 -7.6526 2.00000
19 -7.1063 2.00000
20 -6.9164 2.00000
21 -6.7521 2.00000
22 -6.5228 2.00000
23 -6.3390 2.00041
24 -6.1507 2.02093
25 -5.9328 1.99199
26 -0.0223 0.00000
27 0.1290 0.00000
28 0.5701 0.00000
29 0.6652 0.00000
30 0.7686 0.00000
31 0.9637 0.00000
32 1.3000 0.00000
33 1.4386 0.00000
34 1.6665 0.00000
35 1.7023 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0005 2.00000
3 -23.6481 2.00000
4 -23.3184 2.00000
5 -14.0754 2.00000
6 -13.4754 2.00000
7 -12.6606 2.00000
8 -11.6148 2.00000
9 -10.5450 2.00000
10 -9.7807 2.00000
11 -9.4321 2.00000
12 -9.2944 2.00000
13 -8.9699 2.00000
14 -8.5706 2.00000
15 -8.4482 2.00000
16 -8.1970 2.00000
17 -7.9023 2.00000
18 -7.6519 2.00000
19 -7.1035 2.00000
20 -6.9165 2.00000
21 -6.7477 2.00000
22 -6.5261 2.00000
23 -6.3348 2.00046
24 -6.1560 2.01929
25 -5.9229 1.96676
26 -0.0464 0.00000
27 0.0471 0.00000
28 0.5010 0.00000
29 0.6591 0.00000
30 0.9316 0.00000
31 0.9812 0.00000
32 1.1536 0.00000
33 1.4797 0.00000
34 1.5651 0.00000
35 1.7305 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0004 2.00000
3 -23.6482 2.00000
4 -23.3183 2.00000
5 -14.0761 2.00000
6 -13.4754 2.00000
7 -12.6588 2.00000
8 -11.6148 2.00000
9 -10.5476 2.00000
10 -9.7812 2.00000
11 -9.4330 2.00000
12 -9.2927 2.00000
13 -8.9698 2.00000
14 -8.5702 2.00000
15 -8.4439 2.00000
16 -8.1968 2.00000
17 -7.8999 2.00000
18 -7.6529 2.00000
19 -7.1062 2.00000
20 -6.9136 2.00000
21 -6.7512 2.00000
22 -6.5224 2.00000
23 -6.3389 2.00041
24 -6.1565 2.01916
25 -5.9294 1.98389
26 -0.0195 0.00000
27 0.1426 0.00000
28 0.4735 0.00000
29 0.6980 0.00000
30 0.7604 0.00000
31 1.0086 0.00000
32 1.2612 0.00000
33 1.4177 0.00000
34 1.6418 0.00000
35 1.6996 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0004 2.00000
3 -23.6482 2.00000
4 -23.3183 2.00000
5 -14.0753 2.00000
6 -13.4753 2.00000
7 -12.6607 2.00000
8 -11.6146 2.00000
9 -10.5443 2.00000
10 -9.7800 2.00000
11 -9.4341 2.00000
12 -9.2945 2.00000
13 -8.9693 2.00000
14 -8.5704 2.00000
15 -8.4475 2.00000
16 -8.1963 2.00000
17 -7.9029 2.00000
18 -7.6518 2.00000
19 -7.1052 2.00000
20 -6.9172 2.00000
21 -6.7478 2.00000
22 -6.5266 2.00000
23 -6.3362 2.00044
24 -6.1504 2.02101
25 -5.9268 1.97716
26 -0.0281 0.00000
27 0.1188 0.00000
28 0.5803 0.00000
29 0.7169 0.00000
30 0.8541 0.00000
31 1.0336 0.00000
32 1.2065 0.00000
33 1.2944 0.00000
34 1.5487 0.00000
35 1.5928 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -24.0004 2.00000
3 -23.6482 2.00000
4 -23.3185 2.00000
5 -14.0754 2.00000
6 -13.4751 2.00000
7 -12.6608 2.00000
8 -11.6150 2.00000
9 -10.5445 2.00000
10 -9.7811 2.00000
11 -9.4328 2.00000
12 -9.2948 2.00000
13 -8.9689 2.00000
14 -8.5691 2.00000
15 -8.4484 2.00000
16 -8.1976 2.00000
17 -7.9027 2.00000
18 -7.6522 2.00000
19 -7.1048 2.00000
20 -6.9145 2.00000
21 -6.7469 2.00000
22 -6.5263 2.00000
23 -6.3360 2.00044
24 -6.1562 2.01924
25 -5.9228 1.96639
26 0.0182 0.00000
27 0.0932 0.00000
28 0.4939 0.00000
29 0.7017 0.00000
30 0.8297 0.00000
31 1.0287 0.00000
32 1.1314 0.00000
33 1.3893 0.00000
34 1.4893 0.00000
35 1.7260 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -24.0004 2.00000
3 -23.6481 2.00000
4 -23.3184 2.00000
5 -14.0760 2.00000
6 -13.4754 2.00000
7 -12.6589 2.00000
8 -11.6147 2.00000
9 -10.5468 2.00000
10 -9.7805 2.00000
11 -9.4349 2.00000
12 -9.2928 2.00000
13 -8.9693 2.00000
14 -8.5701 2.00000
15 -8.4432 2.00000
16 -8.1962 2.00000
17 -7.9006 2.00000
18 -7.6528 2.00000
19 -7.1077 2.00000
20 -6.9144 2.00000
21 -6.7510 2.00000
22 -6.5232 2.00000
23 -6.3402 2.00040
24 -6.1508 2.02088
25 -5.9330 1.99245
26 -0.0096 0.00000
27 0.2244 0.00000
28 0.6177 0.00000
29 0.6691 0.00000
30 0.8409 0.00000
31 0.9710 0.00000
32 1.2022 0.00000
33 1.2955 0.00000
34 1.4585 0.00000
35 1.5701 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1928 2.00000
2 -24.0000 2.00000
3 -23.6477 2.00000
4 -23.3180 2.00000
5 -14.0752 2.00000
6 -13.4749 2.00000
7 -12.6605 2.00000
8 -11.6145 2.00000
9 -10.5435 2.00000
10 -9.7801 2.00000
11 -9.4345 2.00000
12 -9.2946 2.00000
13 -8.9680 2.00000
14 -8.5685 2.00000
15 -8.4472 2.00000
16 -8.1967 2.00000
17 -7.9030 2.00000
18 -7.6515 2.00000
19 -7.1059 2.00000
20 -6.9146 2.00000
21 -6.7462 2.00000
22 -6.5267 2.00000
23 -6.3367 2.00044
24 -6.1500 2.02112
25 -5.9263 1.97585
26 0.0222 0.00000
27 0.1639 0.00000
28 0.5841 0.00000
29 0.6456 0.00000
30 0.9545 0.00000
31 1.1212 0.00000
32 1.1631 0.00000
33 1.3084 0.00000
34 1.5104 0.00000
35 1.5444 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
13.670 -16.750 -0.046 -0.022 0.004 0.058 0.028 -0.005
-16.750 20.552 0.059 0.028 -0.005 -0.074 -0.036 0.007
-0.046 0.059 -10.240 0.010 -0.037 12.647 -0.014 0.049
-0.022 0.028 0.010 -10.240 0.059 -0.014 12.648 -0.079
0.004 -0.005 -0.037 0.059 -10.336 0.049 -0.079 12.776
0.058 -0.074 12.647 -0.014 0.049 -15.540 0.019 -0.066
0.028 -0.036 -0.014 12.648 -0.079 0.019 -15.540 0.107
-0.005 0.007 0.049 -0.079 12.776 -0.066 0.107 -15.713
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.161 0.076 -0.014 0.065 0.031 -0.006
0.573 0.140 0.149 0.072 -0.014 0.030 0.014 -0.003
0.161 0.149 2.271 -0.019 0.071 0.282 -0.014 0.050
0.076 0.072 -0.019 2.286 -0.119 -0.014 0.285 -0.082
-0.014 -0.014 0.071 -0.119 2.464 0.050 -0.082 0.414
0.065 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.414 0.014 -0.023 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 -13.79286 1000.37196 -116.41732 -63.72481 -31.77600 -576.85671
Hartree 729.18192 1410.90709 699.91437 -61.83445 -14.07978 -422.34289
E(xc) -204.13697 -203.33665 -204.38327 0.08892 -0.01680 -0.29224
Local -1295.10591 -2960.59269 -1180.17597 134.23246 43.75265 988.16473
n-local 16.90796 16.19121 15.84972 -0.14908 -0.92003 0.00880
augment 7.23866 6.31170 8.31900 -0.60319 0.22130 0.36367
Kinetic 749.48563 718.40302 766.04233 -7.51320 3.24416 10.46830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6885226 -4.2113082 -3.3180950 0.4966419 0.4254894 -0.4863431
in kB -4.3074899 -6.7472625 -5.3161766 0.7957084 0.6817094 -0.7792079
external PRESSURE = -5.4569763 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.185E+03 0.638E+02 0.325E+02 -.203E+03 -.728E+02 -.180E+01 0.188E+02 0.907E+01 -.229E-04 -.353E-03 0.320E-03
-.609E+02 -.435E+02 0.133E+03 0.563E+02 0.391E+02 -.146E+03 0.476E+01 0.424E+01 0.135E+02 0.327E-03 0.310E-03 0.380E-03
0.135E+02 0.486E+02 -.125E+03 0.159E+00 -.498E+02 0.132E+03 -.135E+02 0.103E+01 -.763E+01 -.311E-03 -.224E-03 0.181E-03
0.107E+03 -.151E+03 0.221E+02 -.138E+03 0.151E+03 -.406E+02 0.312E+02 0.651E+00 0.184E+02 -.215E-03 0.512E-03 0.205E-03
0.119E+03 0.131E+03 -.137E+01 -.121E+03 -.133E+03 0.801E+00 0.262E+01 0.221E+01 0.636E+00 -.260E-03 -.346E-03 0.155E-03
-.163E+03 0.600E+02 0.192E+02 0.167E+03 -.619E+02 -.182E+02 -.364E+01 0.200E+01 -.104E+01 0.538E-03 -.842E-03 0.440E-03
0.731E+02 -.276E+02 -.148E+03 -.755E+02 0.282E+02 0.151E+03 0.226E+01 -.728E+00 -.305E+01 -.177E-03 0.428E-03 0.749E-04
-.208E+02 -.143E+03 0.456E+02 0.199E+02 0.146E+03 -.456E+02 0.936E+00 -.370E+01 -.575E-01 -.143E-03 0.120E-02 0.828E-04
0.124E+02 0.426E+02 -.246E+02 -.126E+02 -.452E+02 0.263E+02 0.222E+00 0.264E+01 -.172E+01 -.406E-04 -.610E-04 0.233E-04
0.442E+02 0.121E+02 0.286E+02 -.466E+02 -.118E+02 -.306E+02 0.241E+01 -.234E+00 0.202E+01 -.305E-04 -.468E-04 0.570E-04
-.339E+02 0.275E+02 0.320E+02 0.355E+02 -.291E+02 -.343E+02 -.159E+01 0.175E+01 0.218E+01 0.562E-04 -.932E-04 0.404E-05
-.418E+02 0.233E+01 -.316E+02 0.436E+02 -.181E+01 0.341E+02 -.180E+01 -.371E+00 -.256E+01 0.651E-04 -.448E-04 0.572E-04
0.485E+02 0.317E+01 -.207E+02 -.518E+02 -.369E+01 0.212E+02 0.315E+01 0.488E+00 -.452E+00 -.197E-04 0.115E-04 0.294E-04
-.123E+02 -.102E+02 -.467E+02 0.138E+02 0.108E+02 0.493E+02 -.154E+01 -.394E+00 -.271E+01 -.998E-05 0.347E-04 0.368E-04
0.295E+02 -.237E+02 0.228E+02 -.326E+02 0.244E+02 -.234E+02 0.299E+01 -.796E+00 0.603E+00 0.231E-04 0.107E-03 0.171E-04
-.236E+02 -.263E+02 0.293E+02 0.255E+02 0.277E+02 -.313E+02 -.176E+01 -.136E+01 0.216E+01 -.208E-04 0.102E-03 -.664E-05
-.210E+02 -.288E+02 -.246E+02 0.218E+02 0.298E+02 0.273E+02 -.662E+00 -.968E+00 -.276E+01 -.343E-04 0.986E-04 0.168E-04
-.565E+02 -.768E+02 -.963E+00 0.623E+02 0.820E+02 0.475E+00 -.599E+01 -.549E+01 0.567E+00 -.167E-03 -.713E-04 0.423E-04
-----------------------------------------------------------------------------------------------
-.183E+02 -.198E+02 -.271E+02 0.142E-13 0.284E-13 0.651E-13 0.183E+02 0.198E+02 0.271E+02 -.443E-03 0.719E-03 0.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67893 2.41800 4.71928 -0.050068 -0.015721 0.019680
5.52316 4.76054 3.68186 0.096084 -0.146169 0.005552
3.33324 3.79598 6.58979 0.063052 -0.147377 -0.151973
2.69758 6.44459 6.21958 0.247792 0.314055 -0.009773
3.28485 2.49564 5.58287 -0.022321 0.083008 0.066627
5.99422 3.31348 4.31162 -0.046240 0.063682 -0.036095
2.67462 5.15318 7.24241 -0.136332 -0.126272 0.111287
5.29546 6.39190 3.72740 0.032057 -0.022841 0.007643
3.18100 1.24960 6.39378 0.018402 0.050471 -0.000417
2.14128 2.60996 4.63381 -0.002830 0.026972 0.021821
6.72943 2.51982 3.29531 -0.017316 0.110170 -0.107349
6.84241 3.50833 5.52183 -0.029609 0.142849 0.000830
1.22936 4.91754 7.45463 -0.111211 -0.038645 0.066098
3.41368 5.36631 8.52149 0.011215 0.157408 -0.103675
3.88345 6.76117 3.43663 -0.055606 -0.127695 -0.044317
6.15779 7.04898 2.69663 0.052593 -0.053911 0.149024
5.60804 6.88514 5.10955 0.090954 0.069327 -0.073918
3.43235 7.08500 6.17211 -0.140615 -0.339310 0.078954
-----------------------------------------------------------------------------------
total drift: -0.008583 0.000162 0.014673
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3690299571 eV
energy without entropy= -90.3863916375 energy(sigma->0) = -90.37481718
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.231 2.976 0.004 4.211
3 1.234 2.977 0.004 4.216
4 1.243 2.948 0.010 4.200
5 0.671 0.955 0.305 1.931
6 0.670 0.954 0.305 1.928
7 0.673 0.962 0.304 1.940
8 0.685 0.974 0.204 1.863
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.581
User time (sec): 158.729
System time (sec): 0.852
Elapsed time (sec): 159.706
Maximum memory used (kb): 882096.
Average memory used (kb): N/A
Minor page faults: 175471
Major page faults: 0
Voluntary context switches: 2879