./iterations/neb0_image01_iter54_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 22:59:32
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 0.240 0.472- 5 1.64 6 1.64
2 0.551 0.475 0.368- 6 1.64 8 1.64
3 0.334 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 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 1.65 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 0.491 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 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467703430 0.240458260 0.472341690
0.551470500 0.475297940 0.368448220
0.333736160 0.379846670 0.658265850
0.269847380 0.643765140 0.619693100
0.328329380 0.248941970 0.559058020
0.598284020 0.331341020 0.431014230
0.265182930 0.514799460 0.722687640
0.530030110 0.638090090 0.374308820
0.319275910 0.125226770 0.641267910
0.213374940 0.260198520 0.464926070
0.671205540 0.256345870 0.325817720
0.682938750 0.355153090 0.551401740
0.120234960 0.491478450 0.745773320
0.341316820 0.543845370 0.847308040
0.387523600 0.670556640 0.345772550
0.618049990 0.703069690 0.273358310
0.565175600 0.690367330 0.510248730
0.346406150 0.703735660 0.619366020
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)
0.46770343 0.24045826 0.47234169
0.55147050 0.47529794 0.36844822
0.33373616 0.37984667 0.65826585
0.26984738 0.64376514 0.61969310
0.32832938 0.24894197 0.55905802
0.59828402 0.33134102 0.43101423
0.26518293 0.51479946 0.72268764
0.53003011 0.63809009 0.37430882
0.31927591 0.12522677 0.64126791
0.21337494 0.26019852 0.46492607
0.67120554 0.25634587 0.32581772
0.68293875 0.35515309 0.55140174
0.12023496 0.49147845 0.74577332
0.34131682 0.54384537 0.84730804
0.38752360 0.67055664 0.34577255
0.61804999 0.70306969 0.27335831
0.56517560 0.69036733 0.51024873
0.34640615 0.70373566 0.61936602
position of ions in cartesian coordinates (Angst):
4.67703430 2.40458260 4.72341690
5.51470500 4.75297940 3.68448220
3.33736160 3.79846670 6.58265850
2.69847380 6.43765140 6.19693100
3.28329380 2.48941970 5.59058020
5.98284020 3.31341020 4.31014230
2.65182930 5.14799460 7.22687640
5.30030110 6.38090090 3.74308820
3.19275910 1.25226770 6.41267910
2.13374940 2.60198520 4.64926070
6.71205540 2.56345870 3.25817720
6.82938750 3.55153090 5.51401740
1.20234960 4.91478450 7.45773320
3.41316820 5.43845370 8.47308040
3.87523600 6.70556640 3.45772550
6.18049990 7.03069690 2.73358310
5.65175600 6.90367330 5.10248730
3.46406150 7.03735660 6.19366020
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3666795E+03 (-0.1429781E+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 = 878.41635790
-Hartree energ DENC = -2672.89621129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00527368
eigenvalues EBANDS = -271.43779679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.67946974 eV
energy without entropy = 366.68474342 energy(sigma->0) = 366.68122763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632314E+03 (-0.3497859E+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 = 878.41635790
-Hartree energ DENC = -2672.89621129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00217099
eigenvalues EBANDS = -634.67669060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44802059 eV
energy without entropy = 3.44584960 energy(sigma->0) = 3.44729693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9907119E+02 (-0.9872862E+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 = 878.41635790
-Hartree energ DENC = -2672.89621129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02031597
eigenvalues EBANDS = -733.76602067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62316450 eV
energy without entropy = -95.64348047 energy(sigma->0) = -95.62993649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4574403E+01 (-0.4564771E+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 = 878.41635790
-Hartree energ DENC = -2672.89621129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02612309
eigenvalues EBANDS = -738.34623038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19756708 eV
energy without entropy = -100.22369017 energy(sigma->0) = -100.20627477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9153173E-01 (-0.9147861E-01)
number of electron 50.0000094 magnetization
augmentation part 2.6718383 magnetization
Broyden mixing:
rms(total) = 0.22220E+01 rms(broyden)= 0.22210E+01
rms(prec ) = 0.27320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2672.89621129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02568953
eigenvalues EBANDS = -738.43732854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28909881 eV
energy without entropy = -100.31478834 energy(sigma->0) = -100.29766198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8612977E+01 (-0.3110554E+01)
number of electron 50.0000078 magnetization
augmentation part 2.1089214 magnetization
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2775.83650469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63293408
PAW double counting = 3105.50784477 -3043.92229822
entropy T*S EENTRO = 0.01832506
eigenvalues EBANDS = -632.12793142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67612134 eV
energy without entropy = -91.69444640 energy(sigma->0) = -91.68222969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8142668E+00 (-0.1829475E+00)
number of electron 50.0000076 magnetization
augmentation part 2.0224117 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00
rms(prec ) = 0.59023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.1383 1.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2801.96013016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71638130
PAW double counting = 4729.89657495 -4668.42205493
entropy T*S EENTRO = 0.01719812
eigenvalues EBANDS = -607.16133296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86185458 eV
energy without entropy = -90.87905270 energy(sigma->0) = -90.86758729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3814825E+00 (-0.5588020E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0454214 magnetization
Broyden mixing:
rms(total) = 0.16789E+00 rms(broyden)= 0.16787E+00
rms(prec ) = 0.22856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2071 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2816.98973394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95644930
PAW double counting = 5446.34161526 -5384.86971480
entropy T*S EENTRO = 0.01663376
eigenvalues EBANDS = -592.98713080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48037212 eV
energy without entropy = -90.49700588 energy(sigma->0) = -90.48591670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8556097E-01 (-0.1375150E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0487967 magnetization
Broyden mixing:
rms(total) = 0.42992E-01 rms(broyden)= 0.42969E-01
rms(prec ) = 0.85386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.3636 1.1089 1.1089 1.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2833.06033867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98913601
PAW double counting = 5756.35586170 -5694.93963274
entropy T*S EENTRO = 0.01645783
eigenvalues EBANDS = -577.80780437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39481114 eV
energy without entropy = -90.41126897 energy(sigma->0) = -90.40029708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5720817E-02 (-0.4520853E-02)
number of electron 50.0000077 magnetization
augmentation part 2.0378806 magnetization
Broyden mixing:
rms(total) = 0.31558E-01 rms(broyden)= 0.31545E-01
rms(prec ) = 0.54024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
2.2822 2.2822 0.9070 1.1153 1.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2841.70817697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35055065
PAW double counting = 5790.26725540 -5728.86523132
entropy T*S EENTRO = 0.01620590
eigenvalues EBANDS = -569.50120308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38909032 eV
energy without entropy = -90.40529623 energy(sigma->0) = -90.39449229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3800258E-02 (-0.6788078E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0398670 magnetization
Broyden mixing:
rms(total) = 0.14684E-01 rms(broyden)= 0.14682E-01
rms(prec ) = 0.32992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
2.6824 1.9547 1.0715 1.1079 1.2254 1.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2842.91262000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31198820
PAW double counting = 5739.74397347 -5678.31024400
entropy T*S EENTRO = 0.01608478
eigenvalues EBANDS = -568.29358212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39289058 eV
energy without entropy = -90.40897537 energy(sigma->0) = -90.39825218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3422720E-02 (-0.6647984E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0441329 magnetization
Broyden mixing:
rms(total) = 0.12277E-01 rms(broyden)= 0.12267E-01
rms(prec ) = 0.22712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
2.6919 2.5546 0.9499 1.1300 1.1300 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2845.27704992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38037280
PAW double counting = 5737.05092733 -5675.60410656
entropy T*S EENTRO = 0.01601543
eigenvalues EBANDS = -566.01398148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39631330 eV
energy without entropy = -90.41232873 energy(sigma->0) = -90.40165178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2856026E-02 (-0.1143568E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0436686 magnetization
Broyden mixing:
rms(total) = 0.78387E-02 rms(broyden)= 0.78382E-02
rms(prec ) = 0.14808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
3.4716 2.4992 2.0664 0.9270 1.0895 1.0895 1.1132 1.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2846.15650391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36390795
PAW double counting = 5716.64359741 -5655.19283312
entropy T*S EENTRO = 0.01600163
eigenvalues EBANDS = -565.12484839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39916933 eV
energy without entropy = -90.41517096 energy(sigma->0) = -90.40450321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2948372E-02 (-0.1682864E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0418260 magnetization
Broyden mixing:
rms(total) = 0.61146E-02 rms(broyden)= 0.61106E-02
rms(prec ) = 0.95646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
4.3753 2.5543 2.3162 1.1473 1.1473 1.0726 0.9015 1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2847.63390487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40119634
PAW double counting = 5729.02794376 -5667.57868185
entropy T*S EENTRO = 0.01595796
eigenvalues EBANDS = -563.68613813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40211770 eV
energy without entropy = -90.41807566 energy(sigma->0) = -90.40743702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2234236E-02 (-0.4845502E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0408928 magnetization
Broyden mixing:
rms(total) = 0.42439E-02 rms(broyden)= 0.42422E-02
rms(prec ) = 0.62387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
5.0735 2.6618 2.3134 1.0594 1.0594 1.3242 1.0875 1.0875 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2848.10845181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41179415
PAW double counting = 5732.44790255 -5671.00127078
entropy T*S EENTRO = 0.01592457
eigenvalues EBANDS = -563.22175970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40435194 eV
energy without entropy = -90.42027650 energy(sigma->0) = -90.40966013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1062561E-02 (-0.5467120E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0423976 magnetization
Broyden mixing:
rms(total) = 0.34436E-02 rms(broyden)= 0.34404E-02
rms(prec ) = 0.48612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
5.5942 2.8943 2.6157 1.6357 1.1282 1.1282 1.0461 1.0461 0.8664 0.9723
0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2848.08340355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40226195
PAW double counting = 5728.41293543 -5666.96277405
entropy T*S EENTRO = 0.01591572
eigenvalues EBANDS = -563.24185909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40541450 eV
energy without entropy = -90.42133022 energy(sigma->0) = -90.41071974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.9458858E-03 (-0.1814612E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0426973 magnetization
Broyden mixing:
rms(total) = 0.21415E-02 rms(broyden)= 0.21408E-02
rms(prec ) = 0.28001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8040
6.2461 2.9671 2.4999 1.9725 0.9694 0.9694 1.1200 1.1200 0.9845 0.9845
0.9597 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2848.15287316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40080229
PAW double counting = 5729.43622976 -5667.98592134
entropy T*S EENTRO = 0.01592011
eigenvalues EBANDS = -563.17202713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40636038 eV
energy without entropy = -90.42228050 energy(sigma->0) = -90.41166709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1863620E-03 (-0.5026097E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0426601 magnetization
Broyden mixing:
rms(total) = 0.14394E-02 rms(broyden)= 0.14389E-02
rms(prec ) = 0.19145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8771
6.6223 3.4124 2.4539 2.3038 1.4592 1.1304 1.1304 1.0826 1.0826 0.9046
0.9046 0.9575 0.9575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2848.10207077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39734242
PAW double counting = 5728.81605122 -5667.36527951
entropy T*S EENTRO = 0.01591849
eigenvalues EBANDS = -563.22001768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40654675 eV
energy without entropy = -90.42246523 energy(sigma->0) = -90.41185291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2551882E-03 (-0.5131762E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0422357 magnetization
Broyden mixing:
rms(total) = 0.41711E-03 rms(broyden)= 0.41589E-03
rms(prec ) = 0.63674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
7.2919 3.9106 2.6360 2.3041 1.5972 0.9569 0.9569 1.1109 1.1109 1.0775
1.0775 0.9816 0.8754 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2848.11908552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39836540
PAW double counting = 5730.54735255 -5669.09704995
entropy T*S EENTRO = 0.01591395
eigenvalues EBANDS = -563.20380746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40680193 eV
energy without entropy = -90.42271589 energy(sigma->0) = -90.41210658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6095040E-04 (-0.4720969E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0422054 magnetization
Broyden mixing:
rms(total) = 0.39795E-03 rms(broyden)= 0.39787E-03
rms(prec ) = 0.53250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.4924 4.1504 2.6611 2.2815 1.9703 0.9701 0.9701 1.1405 1.1405 1.1758
1.1758 0.9980 0.9980 0.9243 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2848.10700408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39798765
PAW double counting = 5730.61496686 -5669.16474464
entropy T*S EENTRO = 0.01591312
eigenvalues EBANDS = -563.21549088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40686288 eV
energy without entropy = -90.42277600 energy(sigma->0) = -90.41216726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4395338E-04 (-0.5103693E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0422017 magnetization
Broyden mixing:
rms(total) = 0.20758E-03 rms(broyden)= 0.20752E-03
rms(prec ) = 0.26416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9908
7.7490 4.7369 2.7164 2.7164 1.9051 1.7879 0.9673 0.9673 1.1496 1.1496
1.1457 1.1457 0.9543 0.9543 0.9035 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2848.10041191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39796107
PAW double counting = 5730.33325497 -5668.88313488
entropy T*S EENTRO = 0.01591260
eigenvalues EBANDS = -563.22199779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40690684 eV
energy without entropy = -90.42281944 energy(sigma->0) = -90.41221104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1877278E-04 (-0.3664951E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0422687 magnetization
Broyden mixing:
rms(total) = 0.14855E-03 rms(broyden)= 0.14842E-03
rms(prec ) = 0.19023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9477
7.8054 4.8242 2.7803 2.7803 2.0835 1.7510 0.9733 0.9733 1.1521 1.1521
1.1043 1.1043 0.9835 0.9835 0.9011 0.9011 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2848.08865311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39733156
PAW double counting = 5729.77719620 -5668.32699851
entropy T*S EENTRO = 0.01591152
eigenvalues EBANDS = -563.23322237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40692561 eV
energy without entropy = -90.42283713 energy(sigma->0) = -90.41222945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2198990E-05 (-0.5460750E-07)
number of electron 50.0000077 magnetization
augmentation part 2.0422687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.41635790
-Hartree energ DENC = -2848.09133743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39748145
PAW double counting = 5729.78028956 -5668.33012252
entropy T*S EENTRO = 0.01591117
eigenvalues EBANDS = -563.23065913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40692781 eV
energy without entropy = -90.42283898 energy(sigma->0) = -90.41223153
--------------------------------------------------------------------------------------------------------
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 -79.6495 2 -79.7001 3 -79.6867 4 -79.6365 5 -93.1297
6 -93.0852 7 -92.9938 8 -92.7982 9 -39.6749 10 -39.6554
11 -39.6258 12 -39.6173 13 -39.6144 14 -39.6309 15 -39.6875
16 -39.7329 17 -39.8370 18 -43.9296
E-fermi : -5.7808 XC(G=0): -2.6512 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2097 2.00000
2 -24.0042 2.00000
3 -23.6708 2.00000
4 -23.3367 2.00000
5 -14.0677 2.00000
6 -13.4581 2.00000
7 -12.6095 2.00000
8 -11.5802 2.00000
9 -10.5462 2.00000
10 -9.7916 2.00000
11 -9.4463 2.00000
12 -9.3189 2.00000
13 -8.9871 2.00000
14 -8.6005 2.00000
15 -8.4704 2.00000
16 -8.2029 2.00000
17 -7.8809 2.00000
18 -7.6747 2.00000
19 -7.0992 2.00000
20 -6.9264 2.00000
21 -6.7205 2.00000
22 -6.5299 2.00000
23 -6.3357 2.00062
24 -6.1924 2.01319
25 -5.9441 1.98827
26 0.0078 0.00000
27 0.0282 0.00000
28 0.5590 0.00000
29 0.6444 0.00000
30 0.7162 0.00000
31 1.1458 0.00000
32 1.3771 0.00000
33 1.5238 0.00000
34 1.6323 0.00000
35 1.7167 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2103 2.00000
2 -24.0048 2.00000
3 -23.6712 2.00000
4 -23.3372 2.00000
5 -14.0680 2.00000
6 -13.4583 2.00000
7 -12.6100 2.00000
8 -11.5806 2.00000
9 -10.5458 2.00000
10 -9.7916 2.00000
11 -9.4484 2.00000
12 -9.3197 2.00000
13 -8.9871 2.00000
14 -8.6010 2.00000
15 -8.4701 2.00000
16 -8.2029 2.00000
17 -7.8820 2.00000
18 -7.6752 2.00000
19 -7.1017 2.00000
20 -6.9279 2.00000
21 -6.7213 2.00000
22 -6.5310 2.00000
23 -6.3376 2.00059
24 -6.1883 2.01414
25 -5.9480 1.99750
26 0.0315 0.00000
27 0.1465 0.00000
28 0.5610 0.00000
29 0.6712 0.00000
30 0.7618 0.00000
31 0.9498 0.00000
32 1.2868 0.00000
33 1.4524 0.00000
34 1.6700 0.00000
35 1.6929 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2103 2.00000
2 -24.0048 2.00000
3 -23.6711 2.00000
4 -23.3372 2.00000
5 -14.0675 2.00000
6 -13.4581 2.00000
7 -12.6116 2.00000
8 -11.5809 2.00000
9 -10.5435 2.00000
10 -9.7917 2.00000
11 -9.4464 2.00000
12 -9.3219 2.00000
13 -8.9867 2.00000
14 -8.5999 2.00000
15 -8.4749 2.00000
16 -8.2046 2.00000
17 -7.8839 2.00000
18 -7.6745 2.00000
19 -7.0981 2.00000
20 -6.9280 2.00000
21 -6.7179 2.00000
22 -6.5349 2.00000
23 -6.3336 2.00066
24 -6.1929 2.01309
25 -5.9384 1.97386
26 -0.0083 0.00000
27 0.0656 0.00000
28 0.5039 0.00000
29 0.6652 0.00000
30 0.9483 0.00000
31 0.9878 0.00000
32 1.1297 0.00000
33 1.5085 0.00000
34 1.5777 0.00000
35 1.7075 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2103 2.00000
2 -24.0047 2.00000
3 -23.6712 2.00000
4 -23.3371 2.00000
5 -14.0681 2.00000
6 -13.4582 2.00000
7 -12.6099 2.00000
8 -11.5809 2.00000
9 -10.5460 2.00000
10 -9.7923 2.00000
11 -9.4479 2.00000
12 -9.3193 2.00000
13 -8.9867 2.00000
14 -8.6000 2.00000
15 -8.4708 2.00000
16 -8.2039 2.00000
17 -7.8818 2.00000
18 -7.6755 2.00000
19 -7.1011 2.00000
20 -6.9250 2.00000
21 -6.7207 2.00000
22 -6.5312 2.00000
23 -6.3377 2.00059
24 -6.1933 2.01300
25 -5.9452 1.99102
26 0.0377 0.00000
27 0.1472 0.00000
28 0.4732 0.00000
29 0.7006 0.00000
30 0.7610 0.00000
31 1.0155 0.00000
32 1.2465 0.00000
33 1.4247 0.00000
34 1.6110 0.00000
35 1.7300 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2103 2.00000
2 -24.0047 2.00000
3 -23.6712 2.00000
4 -23.3370 2.00000
5 -14.0674 2.00000
6 -13.4580 2.00000
7 -12.6117 2.00000
8 -11.5806 2.00000
9 -10.5427 2.00000
10 -9.7912 2.00000
11 -9.4480 2.00000
12 -9.3223 2.00000
13 -8.9861 2.00000
14 -8.5997 2.00000
15 -8.4743 2.00000
16 -8.2039 2.00000
17 -7.8845 2.00000
18 -7.6744 2.00000
19 -7.1000 2.00000
20 -6.9288 2.00000
21 -6.7178 2.00000
22 -6.5352 2.00000
23 -6.3349 2.00064
24 -6.1877 2.01427
25 -5.9417 1.98244
26 0.0162 0.00000
27 0.1432 0.00000
28 0.5877 0.00000
29 0.7013 0.00000
30 0.8404 0.00000
31 1.0392 0.00000
32 1.2013 0.00000
33 1.3066 0.00000
34 1.5489 0.00000
35 1.5834 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2101 2.00000
2 -24.0046 2.00000
3 -23.6712 2.00000
4 -23.3373 2.00000
5 -14.0675 2.00000
6 -13.4578 2.00000
7 -12.6118 2.00000
8 -11.5810 2.00000
9 -10.5430 2.00000
10 -9.7921 2.00000
11 -9.4475 2.00000
12 -9.3219 2.00000
13 -8.9858 2.00000
14 -8.5988 2.00000
15 -8.4750 2.00000
16 -8.2051 2.00000
17 -7.8844 2.00000
18 -7.6748 2.00000
19 -7.0991 2.00000
20 -6.9259 2.00000
21 -6.7172 2.00000
22 -6.5355 2.00000
23 -6.3348 2.00064
24 -6.1928 2.01310
25 -5.9382 1.97344
26 0.0612 0.00000
27 0.1157 0.00000
28 0.4888 0.00000
29 0.7029 0.00000
30 0.8286 0.00000
31 1.0287 0.00000
32 1.1594 0.00000
33 1.3902 0.00000
34 1.5020 0.00000
35 1.7303 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2101 2.00000
2 -24.0047 2.00000
3 -23.6711 2.00000
4 -23.3372 2.00000
5 -14.0680 2.00000
6 -13.4581 2.00000
7 -12.6101 2.00000
8 -11.5807 2.00000
9 -10.5452 2.00000
10 -9.7918 2.00000
11 -9.4494 2.00000
12 -9.3196 2.00000
13 -8.9862 2.00000
14 -8.5998 2.00000
15 -8.4702 2.00000
16 -8.2033 2.00000
17 -7.8825 2.00000
18 -7.6754 2.00000
19 -7.1029 2.00000
20 -6.9258 2.00000
21 -6.7203 2.00000
22 -6.5317 2.00000
23 -6.3389 2.00057
24 -6.1881 2.01417
25 -5.9482 1.99799
26 0.0461 0.00000
27 0.2424 0.00000
28 0.6042 0.00000
29 0.6663 0.00000
30 0.8336 0.00000
31 0.9726 0.00000
32 1.1982 0.00000
33 1.3045 0.00000
34 1.4503 0.00000
35 1.5966 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2098 2.00000
2 -24.0043 2.00000
3 -23.6708 2.00000
4 -23.3368 2.00000
5 -14.0673 2.00000
6 -13.4577 2.00000
7 -12.6116 2.00000
8 -11.5805 2.00000
9 -10.5420 2.00000
10 -9.7912 2.00000
11 -9.4488 2.00000
12 -9.3219 2.00000
13 -8.9848 2.00000
14 -8.5982 2.00000
15 -8.4739 2.00000
16 -8.2041 2.00000
17 -7.8845 2.00000
18 -7.6741 2.00000
19 -7.1006 2.00000
20 -6.9261 2.00000
21 -6.7164 2.00000
22 -6.5356 2.00000
23 -6.3355 2.00063
24 -6.1871 2.01441
25 -5.9412 1.98118
26 0.0699 0.00000
27 0.1919 0.00000
28 0.5802 0.00000
29 0.6351 0.00000
30 0.9378 0.00000
31 1.1110 0.00000
32 1.1781 0.00000
33 1.3150 0.00000
34 1.5087 0.00000
35 1.5790 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
13.672 -16.752 -0.047 -0.022 0.005 0.059 0.027 -0.006
-16.752 20.555 0.060 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.060 -10.243 0.010 -0.036 12.652 -0.014 0.049
-0.022 0.028 0.010 -10.243 0.059 -0.014 12.652 -0.079
0.005 -0.006 -0.036 0.059 -10.338 0.049 -0.079 12.779
0.059 -0.075 12.652 -0.014 0.049 -15.547 0.019 -0.065
0.027 -0.035 -0.014 12.652 -0.079 0.019 -15.546 0.107
-0.006 0.007 0.049 -0.079 12.779 -0.065 0.107 -15.717
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.163 0.075 -0.015 0.066 0.030 -0.006
0.571 0.140 0.152 0.071 -0.014 0.030 0.014 -0.003
0.163 0.152 2.271 -0.020 0.071 0.282 -0.014 0.050
0.075 0.071 -0.020 2.285 -0.119 -0.014 0.284 -0.082
-0.015 -0.014 0.071 -0.119 2.458 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 0.284 -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 -1.51851 1003.68545 -123.75265 -59.15914 -27.79627 -579.07860
Hartree 735.97372 1416.05090 696.07819 -60.71708 -13.69467 -424.22614
E(xc) -204.19373 -203.45071 -204.46981 0.08352 -0.00572 -0.28228
Local -1312.88276 -2970.12210 -1169.39555 128.49223 40.11692 992.82386
n-local 17.22714 16.51523 15.81982 0.39054 -0.56686 -0.14018
augment 7.11261 6.32796 8.31567 -0.65648 0.14857 0.35865
Kinetic 747.70047 720.34422 767.07478 -8.39058 1.71177 10.24314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0480167 -3.1160066 -2.7964882 0.0430115 -0.0862768 -0.3015506
in kB -4.8834632 -4.9923952 -4.4804700 0.0689121 -0.1382308 -0.4831375
external PRESSURE = -4.7854428 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.187E+03 0.634E+02 0.335E+02 -.206E+03 -.723E+02 -.185E+01 0.192E+02 0.895E+01 0.328E-04 -.483E-03 0.208E-03
-.596E+02 -.436E+02 0.134E+03 0.546E+02 0.393E+02 -.148E+03 0.495E+01 0.422E+01 0.140E+02 0.342E-03 0.182E-03 0.170E-03
0.123E+02 0.475E+02 -.126E+03 0.202E+01 -.480E+02 0.133E+03 -.144E+02 0.512E+00 -.732E+01 -.146E-03 -.286E-03 0.279E-03
0.109E+03 -.153E+03 0.253E+02 -.141E+03 0.154E+03 -.454E+02 0.315E+02 -.853E+00 0.200E+02 -.288E-03 0.671E-03 0.185E-03
0.119E+03 0.131E+03 -.215E+01 -.121E+03 -.134E+03 0.176E+01 0.267E+01 0.215E+01 0.392E+00 -.301E-03 -.490E-03 0.735E-04
-.163E+03 0.633E+02 0.183E+02 0.167E+03 -.644E+02 -.177E+02 -.356E+01 0.101E+01 -.535E+00 0.412E-03 -.404E-03 0.204E-03
0.791E+02 -.252E+02 -.148E+03 -.806E+02 0.267E+02 0.151E+03 0.153E+01 -.140E+01 -.299E+01 -.223E-03 0.568E-03 0.119E-03
-.210E+02 -.145E+03 0.447E+02 0.203E+02 0.148E+03 -.449E+02 0.631E+00 -.338E+01 0.122E+00 -.575E-04 0.707E-03 0.472E-04
0.121E+02 0.426E+02 -.251E+02 -.123E+02 -.452E+02 0.269E+02 0.189E+00 0.264E+01 -.175E+01 -.444E-04 -.866E-04 0.343E-04
0.444E+02 0.123E+02 0.284E+02 -.468E+02 -.121E+02 -.304E+02 0.243E+01 -.233E+00 0.201E+01 -.516E-04 -.558E-04 0.325E-04
-.338E+02 0.269E+02 0.330E+02 0.354E+02 -.285E+02 -.353E+02 -.158E+01 0.163E+01 0.229E+01 0.584E-04 -.887E-04 -.205E-04
-.420E+02 0.152E+01 -.317E+02 0.438E+02 -.102E+01 0.342E+02 -.179E+01 -.493E+00 -.254E+01 0.740E-04 -.337E-04 0.625E-04
0.480E+02 0.305E+01 -.208E+02 -.511E+02 -.357E+01 0.213E+02 0.312E+01 0.466E+00 -.493E+00 -.470E-04 0.899E-05 0.330E-04
-.128E+02 -.119E+02 -.467E+02 0.144E+02 0.125E+02 0.494E+02 -.161E+01 -.599E+00 -.264E+01 0.786E-05 0.450E-04 0.657E-04
0.300E+02 -.233E+02 0.232E+02 -.330E+02 0.240E+02 -.238E+02 0.303E+01 -.671E+00 0.588E+00 0.286E-05 0.104E-03 0.606E-05
-.243E+02 -.266E+02 0.292E+02 0.262E+02 0.280E+02 -.313E+02 -.185E+01 -.137E+01 0.213E+01 -.669E-05 0.946E-04 -.163E-04
-.216E+02 -.291E+02 -.243E+02 0.224E+02 0.302E+02 0.271E+02 -.765E+00 -.105E+01 -.271E+01 -.212E-04 0.967E-04 0.237E-04
-.601E+02 -.744E+02 -.485E+01 0.664E+02 0.795E+02 0.466E+01 -.636E+01 -.524E+01 0.199E+00 -.207E-03 -.638E-04 0.315E-04
-----------------------------------------------------------------------------------------------
-.163E+02 -.165E+02 -.297E+02 0.142E-13 0.000E+00 -.560E-13 0.163E+02 0.165E+02 0.297E+02 -.464E-03 0.485E-03 0.154E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67703 2.40458 4.72342 -0.012982 0.018283 0.015312
5.51471 4.75298 3.68448 0.015874 -0.023270 -0.021379
3.33736 3.79847 6.58266 -0.045581 -0.059952 -0.014663
2.69847 6.43765 6.19693 0.049839 0.121593 -0.006675
3.28329 2.48942 5.59058 0.025233 0.018873 0.001810
5.98284 3.31341 4.31014 0.017260 0.001246 -0.022433
2.65183 5.14799 7.22688 -0.023469 0.049068 0.032966
5.30030 6.38090 3.74309 -0.039539 0.018758 -0.028246
3.19276 1.25227 6.41268 -0.006856 0.021552 0.008330
2.13375 2.60199 4.64926 0.000963 0.008207 0.012184
6.71206 2.56346 3.25818 0.013878 -0.009932 -0.011740
6.82939 3.55153 5.51402 -0.009139 0.009768 0.005749
1.20235 4.91478 7.45773 0.020042 -0.055133 0.018327
3.41317 5.43845 8.47308 -0.022239 0.011588 0.018238
3.87524 6.70557 3.45773 0.017683 -0.000820 -0.032033
6.18050 7.03070 2.73358 0.039488 0.013048 -0.013205
5.65176 6.90367 5.10249 0.004453 0.008942 0.019528
3.46406 7.03736 6.19366 -0.044907 -0.151820 0.017931
-----------------------------------------------------------------------------------
total drift: -0.006537 -0.001491 0.014818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4069278092 eV
energy without entropy= -90.4228389816 energy(sigma->0) = -90.41223153
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 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 2.947 0.010 4.201
5 0.671 0.956 0.305 1.933
6 0.671 0.958 0.309 1.938
7 0.673 0.961 0.301 1.936
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 0.153 0.006 0.000 0.159
--------------------------------------------------
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): 162.804
User time (sec): 161.996
System time (sec): 0.808
Elapsed time (sec): 162.917
Maximum memory used (kb): 890108.
Average memory used (kb): N/A
Minor page faults: 172720
Major page faults: 0
Voluntary context switches: 2982