iterations/neb0_image01_iter52_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 22:53:55
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 0.241 0.472- 6 1.64 5 1.64
2 0.551 0.475 0.368- 6 1.64 8 1.64
3 0.334 0.380 0.658- 7 1.64 5 1.64
4 0.270 0.644 0.620- 18 0.98 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.319 0.125 0.641- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.256 0.326- 6 1.48
12 0.683 0.355 0.551- 6 1.49
13 0.120 0.492 0.746- 7 1.49
14 0.341 0.544 0.847- 7 1.49
15 0.388 0.671 0.346- 8 1.49
16 0.618 0.703 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.346 0.704 0.619- 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)
0.467719480 0.240521030 0.472327940
0.551428300 0.475349700 0.368485700
0.333832810 0.379912220 0.658278780
0.269794410 0.643640640 0.619762540
0.328306810 0.248905770 0.559019830
0.598228590 0.331289810 0.431069120
0.265317380 0.514766400 0.722676300
0.530066350 0.638150640 0.374280740
0.319253640 0.125219570 0.641149010
0.213450120 0.260197700 0.464888890
0.671237260 0.256233950 0.325992810
0.682992880 0.354983450 0.551385110
0.120294590 0.491608360 0.745733700
0.341341690 0.543584470 0.847422860
0.387554580 0.670677280 0.345798250
0.617946450 0.703140330 0.273207600
0.564999250 0.690276340 0.510282690
0.346321560 0.704060300 0.619296100
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)
0.46771948 0.24052103 0.47232794
0.55142830 0.47534970 0.36848570
0.33383281 0.37991222 0.65827878
0.26979441 0.64364064 0.61976254
0.32830681 0.24890577 0.55901983
0.59822859 0.33128981 0.43106912
0.26531738 0.51476640 0.72267630
0.53006635 0.63815064 0.37428074
0.31925364 0.12521957 0.64114901
0.21345012 0.26019770 0.46488889
0.67123726 0.25623395 0.32599281
0.68299288 0.35498345 0.55138511
0.12029459 0.49160836 0.74573370
0.34134169 0.54358447 0.84742286
0.38755458 0.67067728 0.34579825
0.61794645 0.70314033 0.27320760
0.56499925 0.69027634 0.51028269
0.34632156 0.70406030 0.61929610
position of ions in cartesian coordinates (Angst):
4.67719480 2.40521030 4.72327940
5.51428300 4.75349700 3.68485700
3.33832810 3.79912220 6.58278780
2.69794410 6.43640640 6.19762540
3.28306810 2.48905770 5.59019830
5.98228590 3.31289810 4.31069120
2.65317380 5.14766400 7.22676300
5.30066350 6.38150640 3.74280740
3.19253640 1.25219570 6.41149010
2.13450120 2.60197700 4.64888890
6.71237260 2.56233950 3.25992810
6.82992880 3.54983450 5.51385110
1.20294590 4.91608360 7.45733700
3.41341690 5.43584470 8.47422860
3.87554580 6.70677280 3.45798250
6.17946450 7.03140330 2.73207600
5.64999250 6.90276340 5.10282690
3.46321560 7.04060300 6.19296100
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4064 (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) : 0.3666605E+03 (-0.1429760E+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 = 878.63940145
-Hartree energ DENC = -2673.15957097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87649586
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00516666
eigenvalues EBANDS = -271.41543767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.66054000 eV
energy without entropy = 366.66570666 energy(sigma->0) = 366.66226222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632137E+03 (-0.3497611E+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 = 878.63940145
-Hartree energ DENC = -2673.15957097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87649586
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00217010
eigenvalues EBANDS = -634.63643666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44687777 eV
energy without entropy = 3.44470767 energy(sigma->0) = 3.44615440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9911500E+02 (-0.9877293E+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 = 878.63940145
-Hartree energ DENC = -2673.15957097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87649586
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051397
eigenvalues EBANDS = -733.76978529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66812699 eV
energy without entropy = -95.68864096 energy(sigma->0) = -95.67496498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4527873E+01 (-0.4518245E+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 = 878.63940145
-Hartree energ DENC = -2673.15957097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87649586
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02654424
eigenvalues EBANDS = -738.30368846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19599989 eV
energy without entropy = -100.22254413 energy(sigma->0) = -100.20484797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9090211E-01 (-0.9084911E-01)
number of electron 50.0000097 magnetization
augmentation part 2.6714563 magnetization
Broyden mixing:
rms(total) = 0.22226E+01 rms(broyden)= 0.22215E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2673.15957097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87649586
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02610517
eigenvalues EBANDS = -738.39415151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28690200 eV
energy without entropy = -100.31300718 energy(sigma->0) = -100.29560373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8611059E+01 (-0.3109397E+01)
number of electron 50.0000081 magnetization
augmentation part 2.1085161 magnetization
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11680E+01
rms(prec ) = 0.13016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2776.08812435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63071685
PAW double counting = 3106.58626077 -3045.00057554
entropy T*S EENTRO = 0.01872710
eigenvalues EBANDS = -632.09740002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67584255 eV
energy without entropy = -91.69456965 energy(sigma->0) = -91.68208491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8152031E+00 (-0.1828791E+00)
number of electron 50.0000079 magnetization
augmentation part 2.0221091 magnetization
Broyden mixing:
rms(total) = 0.48392E+00 rms(broyden)= 0.48386E+00
rms(prec ) = 0.59028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1381 1.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2802.20830589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71395475
PAW double counting = 4731.83116115 -4670.35672977
entropy T*S EENTRO = 0.01760306
eigenvalues EBANDS = -607.13287535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86063941 eV
energy without entropy = -90.87824247 energy(sigma->0) = -90.86650710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3817481E+00 (-0.5603769E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0451608 magnetization
Broyden mixing:
rms(total) = 0.16769E+00 rms(broyden)= 0.16768E+00
rms(prec ) = 0.22835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2068 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2817.24879398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95499531
PAW double counting = 5449.57605595 -5388.10426443
entropy T*S EENTRO = 0.01705651
eigenvalues EBANDS = -592.94849334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47889134 eV
energy without entropy = -90.49594785 energy(sigma->0) = -90.48457684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8539042E-01 (-0.1374105E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0485115 magnetization
Broyden mixing:
rms(total) = 0.43021E-01 rms(broyden)= 0.42998E-01
rms(prec ) = 0.85424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
2.3624 1.1092 1.1092 1.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2833.30702357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98653560
PAW double counting = 5759.33814209 -5697.92207069
entropy T*S EENTRO = 0.01691138
eigenvalues EBANDS = -577.78054837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39350092 eV
energy without entropy = -90.41041229 energy(sigma->0) = -90.39913804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5736497E-02 (-0.4498755E-02)
number of electron 50.0000079 magnetization
augmentation part 2.0376172 magnetization
Broyden mixing:
rms(total) = 0.31525E-01 rms(broyden)= 0.31512E-01
rms(prec ) = 0.54042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
2.2797 2.2797 0.9063 1.1148 1.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2841.93084991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34706903
PAW double counting = 5793.44855259 -5732.04659076
entropy T*S EENTRO = 0.01664463
eigenvalues EBANDS = -569.49714264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38776442 eV
energy without entropy = -90.40440905 energy(sigma->0) = -90.39331263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3791909E-02 (-0.6727429E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0395586 magnetization
Broyden mixing:
rms(total) = 0.14730E-01 rms(broyden)= 0.14728E-01
rms(prec ) = 0.33074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.6814 1.9615 1.0874 1.0874 1.2230 1.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2843.15636192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30983206
PAW double counting = 5743.20556259 -5681.77205973
entropy T*S EENTRO = 0.01652399
eigenvalues EBANDS = -568.26960596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39155633 eV
energy without entropy = -90.40808032 energy(sigma->0) = -90.39706433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3427516E-02 (-0.6650195E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0438386 magnetization
Broyden mixing:
rms(total) = 0.12266E-01 rms(broyden)= 0.12256E-01
rms(prec ) = 0.22719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.6889 2.5575 0.9501 1.1300 1.1300 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2845.52150517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37783805
PAW double counting = 5740.17162398 -5678.72493651
entropy T*S EENTRO = 0.01646830
eigenvalues EBANDS = -565.98902514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39498384 eV
energy without entropy = -90.41145215 energy(sigma->0) = -90.40047328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2866822E-02 (-0.1143699E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0433741 magnetization
Broyden mixing:
rms(total) = 0.78185E-02 rms(broyden)= 0.78180E-02
rms(prec ) = 0.14796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
3.4801 2.5025 2.0603 0.9262 1.0890 1.0890 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2846.40503291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36152763
PAW double counting = 5719.77241633 -5658.32181151
entropy T*S EENTRO = 0.01644866
eigenvalues EBANDS = -565.09595151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39785067 eV
energy without entropy = -90.41429932 energy(sigma->0) = -90.40333355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2941987E-02 (-0.1668608E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0415551 magnetization
Broyden mixing:
rms(total) = 0.60873E-02 rms(broyden)= 0.60833E-02
rms(prec ) = 0.95437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
4.3678 2.5543 2.3176 1.1469 1.1469 1.0692 0.9015 1.0098 1.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2847.88013377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39867814
PAW double counting = 5732.05782645 -5670.60871896
entropy T*S EENTRO = 0.01640259
eigenvalues EBANDS = -563.65939975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40079265 eV
energy without entropy = -90.41719524 energy(sigma->0) = -90.40626018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2247996E-02 (-0.4880554E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0406073 magnetization
Broyden mixing:
rms(total) = 0.42189E-02 rms(broyden)= 0.42173E-02
rms(prec ) = 0.62097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
5.0755 2.6631 2.3109 1.0591 1.0591 1.3274 1.0871 1.0871 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2848.35617067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40934526
PAW double counting = 5735.58247146 -5674.13601818
entropy T*S EENTRO = 0.01637253
eigenvalues EBANDS = -563.19359369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40304065 eV
energy without entropy = -90.41941318 energy(sigma->0) = -90.40849816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1057868E-02 (-0.5351575E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0420994 magnetization
Broyden mixing:
rms(total) = 0.34315E-02 rms(broyden)= 0.34284E-02
rms(prec ) = 0.48472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8085
5.5924 2.8929 2.6136 1.6358 1.1281 1.1281 1.0458 1.0458 0.8669 0.9718
0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2848.33127187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39980883
PAW double counting = 5731.55893719 -5670.10894369
entropy T*S EENTRO = 0.01636342
eigenvalues EBANDS = -563.21354505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40409852 eV
energy without entropy = -90.42046194 energy(sigma->0) = -90.40955299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.9430882E-03 (-0.1797778E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0423962 magnetization
Broyden mixing:
rms(total) = 0.21026E-02 rms(broyden)= 0.21019E-02
rms(prec ) = 0.27596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
6.2500 2.9661 2.4968 1.9785 0.9703 0.9703 1.1192 1.1192 0.9898 0.9898
0.9590 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2848.40213280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39844452
PAW double counting = 5732.60375643 -5671.15359894
entropy T*S EENTRO = 0.01636428
eigenvalues EBANDS = -563.14242773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40504161 eV
energy without entropy = -90.42140588 energy(sigma->0) = -90.41049636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1907729E-03 (-0.5048488E-05)
number of electron 50.0000079 magnetization
augmentation part 2.0423611 magnetization
Broyden mixing:
rms(total) = 0.14028E-02 rms(broyden)= 0.14024E-02
rms(prec ) = 0.18737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8816
6.6401 3.4358 2.4612 2.3034 1.4760 1.1300 1.1300 1.0798 1.0798 0.9052
0.9052 0.9574 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2848.35034154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39492286
PAW double counting = 5731.96105133 -5670.51042155
entropy T*S EENTRO = 0.01636218
eigenvalues EBANDS = -563.19135831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40523238 eV
energy without entropy = -90.42159456 energy(sigma->0) = -90.41068644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2558868E-03 (-0.5068910E-05)
number of electron 50.0000079 magnetization
augmentation part 2.0419407 magnetization
Broyden mixing:
rms(total) = 0.44011E-03 rms(broyden)= 0.43898E-03
rms(prec ) = 0.65969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9123
7.2966 3.9090 2.6339 2.3054 1.6015 0.9575 0.9575 1.1090 1.1090 1.0761
1.0761 0.9878 0.8766 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2848.36771295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39596792
PAW double counting = 5733.68674426 -5672.23658987
entropy T*S EENTRO = 0.01635703
eigenvalues EBANDS = -563.17480729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40548826 eV
energy without entropy = -90.42184529 energy(sigma->0) = -90.41094061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5993459E-04 (-0.4547107E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0419134 magnetization
Broyden mixing:
rms(total) = 0.39851E-03 rms(broyden)= 0.39844E-03
rms(prec ) = 0.53373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9326
7.4979 4.1651 2.6601 2.2707 1.9932 0.9705 0.9705 1.1446 1.1446 1.1816
1.1816 1.0001 1.0001 0.8859 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2848.35469676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39553781
PAW double counting = 5733.70960858 -5672.25952619
entropy T*S EENTRO = 0.01635627
eigenvalues EBANDS = -563.18738055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40554820 eV
energy without entropy = -90.42190447 energy(sigma->0) = -90.41100029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4395911E-04 (-0.5515053E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0419214 magnetization
Broyden mixing:
rms(total) = 0.18222E-03 rms(broyden)= 0.18212E-03
rms(prec ) = 0.23431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
7.7378 4.7215 2.6993 2.6993 1.8575 1.8575 0.9676 0.9676 1.1457 1.1457
1.1473 1.1473 0.9548 0.9548 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2848.34703064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39544120
PAW double counting = 5733.39213208 -5671.94213464
entropy T*S EENTRO = 0.01635569
eigenvalues EBANDS = -563.19490849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40559216 eV
energy without entropy = -90.42194785 energy(sigma->0) = -90.41104406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1799313E-04 (-0.3398280E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0419847 magnetization
Broyden mixing:
rms(total) = 0.14780E-03 rms(broyden)= 0.14767E-03
rms(prec ) = 0.19014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
7.8100 4.8343 2.7790 2.7790 2.0766 1.7621 0.9741 0.9741 1.1554 1.1554
1.1091 1.1091 0.9901 0.9901 0.9050 0.9050 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2848.33650604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39486971
PAW double counting = 5732.87520334 -5671.42513619
entropy T*S EENTRO = 0.01635423
eigenvalues EBANDS = -563.20494783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40561015 eV
energy without entropy = -90.42196438 energy(sigma->0) = -90.41106156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2284133E-05 (-0.5325907E-07)
number of electron 50.0000079 magnetization
augmentation part 2.0419847 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.63940145
-Hartree energ DENC = -2848.33908658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39502231
PAW double counting = 5732.89560164 -5671.44556901
entropy T*S EENTRO = 0.01635387
eigenvalues EBANDS = -563.20248731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40561244 eV
energy without entropy = -90.42196631 energy(sigma->0) = -90.41106373
--------------------------------------------------------------------------------------------------------
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 -79.6569 2 -79.6968 3 -79.6853 4 -79.6349 5 -93.1369
6 -93.0846 7 -92.9837 8 -92.7969 9 -39.6879 10 -39.6670
11 -39.6245 12 -39.6165 13 -39.5983 14 -39.6218 15 -39.6826
16 -39.7355 17 -39.8387 18 -43.8991
E-fermi : -5.7843 XC(G=0): -2.6511 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2075 2.00000
2 -24.0002 2.00000
3 -23.6655 2.00000
4 -23.3388 2.00000
5 -14.0695 2.00000
6 -13.4539 2.00000
7 -12.6108 2.00000
8 -11.5796 2.00000
9 -10.5464 2.00000
10 -9.7926 2.00000
11 -9.4483 2.00000
12 -9.3171 2.00000
13 -8.9865 2.00000
14 -8.5983 2.00000
15 -8.4705 2.00000
16 -8.2014 2.00000
17 -7.8854 2.00000
18 -7.6758 2.00000
19 -7.0976 2.00000
20 -6.9265 2.00000
21 -6.7192 2.00000
22 -6.5299 2.00000
23 -6.3332 2.00072
24 -6.1890 2.01479
25 -5.9468 1.98636
26 0.0045 0.00000
27 0.0286 0.00000
28 0.5563 0.00000
29 0.6438 0.00000
30 0.7163 0.00000
31 1.1461 0.00000
32 1.3762 0.00000
33 1.5245 0.00000
34 1.6352 0.00000
35 1.7180 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2081 2.00000
2 -24.0008 2.00000
3 -23.6659 2.00000
4 -23.3393 2.00000
5 -14.0698 2.00000
6 -13.4541 2.00000
7 -12.6113 2.00000
8 -11.5800 2.00000
9 -10.5459 2.00000
10 -9.7926 2.00000
11 -9.4503 2.00000
12 -9.3179 2.00000
13 -8.9864 2.00000
14 -8.5988 2.00000
15 -8.4702 2.00000
16 -8.2015 2.00000
17 -7.8866 2.00000
18 -7.6763 2.00000
19 -7.1001 2.00000
20 -6.9280 2.00000
21 -6.7200 2.00000
22 -6.5310 2.00000
23 -6.3351 2.00069
24 -6.1848 2.01584
25 -5.9508 1.99590
26 0.0287 0.00000
27 0.1451 0.00000
28 0.5610 0.00000
29 0.6698 0.00000
30 0.7611 0.00000
31 0.9508 0.00000
32 1.2870 0.00000
33 1.4528 0.00000
34 1.6720 0.00000
35 1.6938 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2081 2.00000
2 -24.0008 2.00000
3 -23.6658 2.00000
4 -23.3392 2.00000
5 -14.0693 2.00000
6 -13.4539 2.00000
7 -12.6130 2.00000
8 -11.5803 2.00000
9 -10.5436 2.00000
10 -9.7927 2.00000
11 -9.4484 2.00000
12 -9.3201 2.00000
13 -8.9861 2.00000
14 -8.5977 2.00000
15 -8.4750 2.00000
16 -8.2032 2.00000
17 -7.8885 2.00000
18 -7.6756 2.00000
19 -7.0965 2.00000
20 -6.9281 2.00000
21 -6.7166 2.00000
22 -6.5348 2.00000
23 -6.3310 2.00077
24 -6.1895 2.01468
25 -5.9412 1.97194
26 -0.0128 0.00000
27 0.0665 0.00000
28 0.5023 0.00000
29 0.6651 0.00000
30 0.9486 0.00000
31 0.9861 0.00000
32 1.1318 0.00000
33 1.5071 0.00000
34 1.5773 0.00000
35 1.7097 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2081 2.00000
2 -24.0007 2.00000
3 -23.6659 2.00000
4 -23.3392 2.00000
5 -14.0699 2.00000
6 -13.4540 2.00000
7 -12.6112 2.00000
8 -11.5803 2.00000
9 -10.5461 2.00000
10 -9.7933 2.00000
11 -9.4498 2.00000
12 -9.3175 2.00000
13 -8.9861 2.00000
14 -8.5977 2.00000
15 -8.4709 2.00000
16 -8.2025 2.00000
17 -7.8864 2.00000
18 -7.6766 2.00000
19 -7.0995 2.00000
20 -6.9251 2.00000
21 -6.7193 2.00000
22 -6.5311 2.00000
23 -6.3352 2.00069
24 -6.1899 2.01458
25 -5.9479 1.98917
26 0.0355 0.00000
27 0.1461 0.00000
28 0.4712 0.00000
29 0.7001 0.00000
30 0.7615 0.00000
31 1.0134 0.00000
32 1.2475 0.00000
33 1.4255 0.00000
34 1.6141 0.00000
35 1.7314 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2081 2.00000
2 -24.0008 2.00000
3 -23.6659 2.00000
4 -23.3391 2.00000
5 -14.0692 2.00000
6 -13.4538 2.00000
7 -12.6131 2.00000
8 -11.5800 2.00000
9 -10.5428 2.00000
10 -9.7922 2.00000
11 -9.4500 2.00000
12 -9.3204 2.00000
13 -8.9855 2.00000
14 -8.5975 2.00000
15 -8.4744 2.00000
16 -8.2025 2.00000
17 -7.8890 2.00000
18 -7.6755 2.00000
19 -7.0985 2.00000
20 -6.9289 2.00000
21 -6.7165 2.00000
22 -6.5352 2.00000
23 -6.3323 2.00074
24 -6.1843 2.01598
25 -5.9445 1.98082
26 0.0118 0.00000
27 0.1432 0.00000
28 0.5862 0.00000
29 0.7006 0.00000
30 0.8416 0.00000
31 1.0412 0.00000
32 1.2012 0.00000
33 1.3058 0.00000
34 1.5497 0.00000
35 1.5850 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0007 2.00000
3 -23.6659 2.00000
4 -23.3394 2.00000
5 -14.0693 2.00000
6 -13.4536 2.00000
7 -12.6131 2.00000
8 -11.5804 2.00000
9 -10.5431 2.00000
10 -9.7931 2.00000
11 -9.4495 2.00000
12 -9.3201 2.00000
13 -8.9852 2.00000
14 -8.5965 2.00000
15 -8.4751 2.00000
16 -8.2036 2.00000
17 -7.8890 2.00000
18 -7.6759 2.00000
19 -7.0975 2.00000
20 -6.9261 2.00000
21 -6.7159 2.00000
22 -6.5354 2.00000
23 -6.3322 2.00074
24 -6.1895 2.01469
25 -5.9410 1.97153
26 0.0563 0.00000
27 0.1164 0.00000
28 0.4871 0.00000
29 0.7026 0.00000
30 0.8298 0.00000
31 1.0285 0.00000
32 1.1575 0.00000
33 1.3934 0.00000
34 1.5006 0.00000
35 1.7294 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0007 2.00000
3 -23.6658 2.00000
4 -23.3393 2.00000
5 -14.0698 2.00000
6 -13.4539 2.00000
7 -12.6114 2.00000
8 -11.5801 2.00000
9 -10.5454 2.00000
10 -9.7928 2.00000
11 -9.4513 2.00000
12 -9.3178 2.00000
13 -8.9856 2.00000
14 -8.5976 2.00000
15 -8.4703 2.00000
16 -8.2019 2.00000
17 -7.8870 2.00000
18 -7.6765 2.00000
19 -7.1014 2.00000
20 -6.9259 2.00000
21 -6.7190 2.00000
22 -6.5317 2.00000
23 -6.3364 2.00067
24 -6.1847 2.01587
25 -5.9510 1.99641
26 0.0436 0.00000
27 0.2405 0.00000
28 0.6025 0.00000
29 0.6654 0.00000
30 0.8344 0.00000
31 0.9727 0.00000
32 1.1994 0.00000
33 1.3045 0.00000
34 1.4511 0.00000
35 1.5966 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2076 2.00000
2 -24.0003 2.00000
3 -23.6655 2.00000
4 -23.3389 2.00000
5 -14.0691 2.00000
6 -13.4535 2.00000
7 -12.6129 2.00000
8 -11.5799 2.00000
9 -10.5421 2.00000
10 -9.7922 2.00000
11 -9.4507 2.00000
12 -9.3201 2.00000
13 -8.9842 2.00000
14 -8.5959 2.00000
15 -8.4740 2.00000
16 -8.2027 2.00000
17 -7.8891 2.00000
18 -7.6751 2.00000
19 -7.0990 2.00000
20 -6.9262 2.00000
21 -6.7151 2.00000
22 -6.5355 2.00000
23 -6.3329 2.00073
24 -6.1838 2.01612
25 -5.9441 1.97956
26 0.0655 0.00000
27 0.1915 0.00000
28 0.5785 0.00000
29 0.6349 0.00000
30 0.9388 0.00000
31 1.1121 0.00000
32 1.1788 0.00000
33 1.3154 0.00000
34 1.5105 0.00000
35 1.5758 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
13.673 -16.753 -0.047 -0.022 0.004 0.059 0.027 -0.005
-16.753 20.557 0.060 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.060 -10.245 0.010 -0.036 12.654 -0.014 0.049
-0.022 0.028 0.010 -10.244 0.059 -0.014 12.653 -0.079
0.004 -0.006 -0.036 0.059 -10.340 0.049 -0.079 12.781
0.059 -0.075 12.654 -0.014 0.049 -15.549 0.019 -0.066
0.027 -0.035 -0.014 12.653 -0.079 0.019 -15.548 0.106
-0.005 0.007 0.049 -0.079 12.781 -0.066 0.106 -15.720
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.075 -0.014 0.066 0.030 -0.006
0.572 0.140 0.152 0.071 -0.014 0.030 0.014 -0.003
0.164 0.152 2.272 -0.020 0.072 0.282 -0.014 0.050
0.075 0.071 -0.020 2.285 -0.119 -0.014 0.285 -0.082
-0.014 -0.014 0.072 -0.119 2.459 0.050 -0.082 0.412
0.066 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.412 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 -1.92130 1004.10356 -123.54493 -59.28369 -28.11842 -579.04233
Hartree 735.91502 1416.10238 696.33391 -60.85603 -13.70999 -424.20476
E(xc) -204.19353 -203.44813 -204.46903 0.08386 -0.00504 -0.28238
Local -1312.56849 -2970.53415 -1169.84147 128.74162 40.40682 992.75031
n-local 17.25960 16.55277 15.84886 0.39598 -0.60491 -0.13564
augment 7.11789 6.32200 8.31234 -0.65666 0.15243 0.35782
Kinetic 747.78890 720.23633 767.05961 -8.40968 1.76767 10.24077
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0688724 -3.1321848 -2.7676553 0.0154015 -0.1114422 -0.3162136
in kB -4.9168778 -5.0183154 -4.4342745 0.0246759 -0.1785502 -0.5066303
external PRESSURE = -4.7898226 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.187E+03 0.634E+02 0.333E+02 -.206E+03 -.723E+02 -.183E+01 0.191E+02 0.894E+01 0.316E-04 -.459E-03 0.226E-03
-.596E+02 -.435E+02 0.134E+03 0.547E+02 0.392E+02 -.148E+03 0.496E+01 0.424E+01 0.139E+02 0.339E-03 0.198E-03 0.226E-03
0.122E+02 0.477E+02 -.126E+03 0.224E+01 -.484E+02 0.133E+03 -.145E+02 0.529E+00 -.730E+01 -.162E-03 -.272E-03 0.276E-03
0.109E+03 -.153E+03 0.253E+02 -.140E+03 0.154E+03 -.454E+02 0.314E+02 -.799E+00 0.200E+02 -.272E-03 0.648E-03 0.198E-03
0.119E+03 0.131E+03 -.225E+01 -.121E+03 -.134E+03 0.184E+01 0.270E+01 0.220E+01 0.428E+00 -.298E-03 -.475E-03 0.837E-04
-.163E+03 0.630E+02 0.184E+02 0.167E+03 -.641E+02 -.179E+02 -.354E+01 0.110E+01 -.570E+00 0.430E-03 -.462E-03 0.238E-03
0.790E+02 -.252E+02 -.148E+03 -.805E+02 0.267E+02 0.151E+03 0.151E+01 -.140E+01 -.294E+01 -.218E-03 0.549E-03 0.124E-03
-.211E+02 -.145E+03 0.448E+02 0.204E+02 0.148E+03 -.449E+02 0.648E+00 -.337E+01 0.102E+00 -.684E-04 0.775E-03 0.563E-04
0.121E+02 0.426E+02 -.251E+02 -.123E+02 -.452E+02 0.269E+02 0.189E+00 0.264E+01 -.175E+01 -.440E-04 -.851E-04 0.343E-04
0.444E+02 0.123E+02 0.284E+02 -.468E+02 -.121E+02 -.304E+02 0.243E+01 -.235E+00 0.201E+01 -.501E-04 -.547E-04 0.340E-04
-.338E+02 0.269E+02 0.330E+02 0.354E+02 -.285E+02 -.353E+02 -.158E+01 0.163E+01 0.228E+01 0.592E-04 -.907E-04 -.186E-04
-.421E+02 0.154E+01 -.316E+02 0.438E+02 -.104E+01 0.342E+02 -.179E+01 -.490E+00 -.254E+01 0.729E-04 -.347E-04 0.633E-04
0.480E+02 0.303E+01 -.208E+02 -.511E+02 -.355E+01 0.213E+02 0.312E+01 0.460E+00 -.491E+00 -.441E-04 0.939E-05 0.334E-04
-.128E+02 -.119E+02 -.467E+02 0.144E+02 0.125E+02 0.494E+02 -.161E+01 -.593E+00 -.265E+01 0.588E-05 0.443E-04 0.627E-04
0.300E+02 -.233E+02 0.232E+02 -.330E+02 0.240E+02 -.238E+02 0.303E+01 -.672E+00 0.586E+00 0.164E-05 0.107E-03 0.728E-05
-.243E+02 -.266E+02 0.292E+02 0.262E+02 0.280E+02 -.313E+02 -.184E+01 -.137E+01 0.213E+01 -.680E-05 0.977E-04 -.168E-04
-.216E+02 -.291E+02 -.244E+02 0.224E+02 0.302E+02 0.271E+02 -.760E+00 -.105E+01 -.272E+01 -.228E-04 0.980E-04 0.256E-04
-.597E+02 -.745E+02 -.474E+01 0.658E+02 0.795E+02 0.455E+01 -.628E+01 -.521E+01 0.210E+00 -.193E-03 -.578E-04 0.328E-04
-----------------------------------------------------------------------------------------------
-.163E+02 -.168E+02 -.296E+02 -.711E-13 -.426E-13 0.293E-13 0.163E+02 0.167E+02 0.296E+02 -.441E-03 0.535E-03 0.169E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67719 2.40521 4.72328 -0.046973 -0.004046 0.026117
5.51428 4.75350 3.68486 0.026178 -0.047332 -0.015264
3.33833 3.79912 6.58279 -0.036210 -0.116067 -0.048290
2.69794 6.43641 6.19763 0.151375 0.232786 -0.030813
3.28307 2.48906 5.59020 0.042500 0.059343 0.019560
5.98229 3.31290 4.31069 0.043729 0.035498 -0.037337
2.65317 5.14766 7.22676 -0.051621 0.045990 0.068669
5.30066 6.38151 3.74281 -0.051820 0.012399 -0.030365
3.19254 1.25220 6.41149 -0.007414 0.013543 0.015472
2.13450 2.60198 4.64889 -0.008860 0.009821 0.005822
6.71237 2.56234 3.25993 0.012303 -0.007771 -0.017984
6.82993 3.54983 5.51385 -0.010900 0.014349 0.009647
1.20295 4.91608 7.45734 0.026030 -0.059478 0.018393
3.41342 5.43584 8.47423 -0.020482 0.016700 0.015534
3.87555 6.70677 3.45798 0.017283 -0.001342 -0.033747
6.17946 7.03140 2.73208 0.042773 0.012723 -0.008661
5.64999 6.90276 5.10283 0.012186 0.016304 0.023026
3.46322 7.04060 6.19296 -0.140077 -0.233422 0.020220
-----------------------------------------------------------------------------------
total drift: -0.003236 -0.007574 0.017115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4056124359 eV
energy without entropy= -90.4219663100 energy(sigma->0) = -90.41106373
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.005 4.216
4 1.244 2.946 0.010 4.200
5 0.672 0.956 0.305 1.932
6 0.671 0.958 0.309 1.938
7 0.673 0.962 0.303 1.938
8 0.687 0.979 0.206 1.872
9 0.152 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 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.021
User time (sec): 161.677
System time (sec): 1.344
Elapsed time (sec): 163.415
Maximum memory used (kb): 890176.
Average memory used (kb): N/A
Minor page faults: 161927
Major page faults: 0
Voluntary context switches: 5708