iterations/neb0_image01_iter102_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:14:06
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 0.467 0.243 0.473- 6 1.64 5 1.64
2 0.552 0.476 0.365- 6 1.64 8 1.64
3 0.332 0.380 0.660- 5 1.64 7 1.65
4 0.269 0.644 0.621- 18 0.97 7 1.65
5 0.328 0.250 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.531 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.256 0.326- 6 1.48
12 0.683 0.357 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.49
14 0.338 0.546 0.849- 7 1.49
15 0.390 0.672 0.342- 8 1.49
16 0.622 0.704 0.273- 8 1.49
17 0.564 0.689 0.510- 8 1.50
18 0.350 0.696 0.618- 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)
0.467284550 0.242792810 0.473368160
0.552474380 0.475640260 0.365413850
0.331531690 0.379920520 0.660037030
0.268569360 0.644357500 0.621304050
0.328031290 0.249503560 0.560378380
0.598261780 0.332071830 0.430224810
0.262509950 0.514992480 0.724308570
0.531423950 0.638605300 0.372174540
0.320199710 0.126016800 0.642898700
0.213377830 0.259389630 0.465690630
0.670918970 0.255584680 0.325803610
0.683368380 0.356742160 0.550336300
0.117831510 0.489833280 0.747846170
0.338312750 0.545813870 0.848852760
0.389608070 0.671958840 0.341899800
0.621591680 0.704096450 0.273069420
0.564454120 0.689490300 0.509518660
0.350336180 0.695707670 0.617932560
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)
0.46728455 0.24279281 0.47336816
0.55247438 0.47564026 0.36541385
0.33153169 0.37992052 0.66003703
0.26856936 0.64435750 0.62130405
0.32803129 0.24950356 0.56037838
0.59826178 0.33207183 0.43022481
0.26250995 0.51499248 0.72430857
0.53142395 0.63860530 0.37217454
0.32019971 0.12601680 0.64289870
0.21337783 0.25938963 0.46569063
0.67091897 0.25558468 0.32580361
0.68336838 0.35674216 0.55033630
0.11783151 0.48983328 0.74784617
0.33831275 0.54581387 0.84885276
0.38960807 0.67195884 0.34189980
0.62159168 0.70409645 0.27306942
0.56445412 0.68949030 0.50951866
0.35033618 0.69570767 0.61793256
position of ions in cartesian coordinates (Angst):
4.67284550 2.42792810 4.73368160
5.52474380 4.75640260 3.65413850
3.31531690 3.79920520 6.60037030
2.68569360 6.44357500 6.21304050
3.28031290 2.49503560 5.60378380
5.98261780 3.32071830 4.30224810
2.62509950 5.14992480 7.24308570
5.31423950 6.38605300 3.72174540
3.20199710 1.26016800 6.42898700
2.13377830 2.59389630 4.65690630
6.70918970 2.55584680 3.25803610
6.83368380 3.56742160 5.50336300
1.17831510 4.89833280 7.47846170
3.38312750 5.45813870 8.48852760
3.89608070 6.71958840 3.41899800
6.21591680 7.04096450 2.73069420
5.64454120 6.89490300 5.09518660
3.50336180 6.95707670 6.17932560
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4066 (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) : 0.3663903E+03 (-0.1429747E+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 = 868.70942733
-Hartree energ DENC = -2663.30680630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86609911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00601384
eigenvalues EBANDS = -271.59720964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.39031466 eV
energy without entropy = 366.39632850 energy(sigma->0) = 366.39231927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629861E+03 (-0.3496518E+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 = 868.70942733
-Hartree energ DENC = -2663.30680630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86609911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00275251
eigenvalues EBANDS = -634.59204089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.40424975 eV
energy without entropy = 3.40149725 energy(sigma->0) = 3.40333225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9912973E+02 (-0.9878746E+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 = 868.70942733
-Hartree energ DENC = -2663.30680630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86609911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02031515
eigenvalues EBANDS = -733.73933225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.72547896 eV
energy without entropy = -95.74579411 energy(sigma->0) = -95.73225068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4469902E+01 (-0.4460677E+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 = 868.70942733
-Hartree energ DENC = -2663.30680630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86609911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02657814
eigenvalues EBANDS = -738.21549692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19538064 eV
energy without entropy = -100.22195878 energy(sigma->0) = -100.20424002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8841051E-01 (-0.8835665E-01)
number of electron 50.0000052 magnetization
augmentation part 2.6722067 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2663.30680630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86609911
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02612983
eigenvalues EBANDS = -738.30345913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28379116 eV
energy without entropy = -100.30992099 energy(sigma->0) = -100.29250110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8607791E+01 (-0.3115099E+01)
number of electron 50.0000045 magnetization
augmentation part 2.1080492 magnetization
Broyden mixing:
rms(total) = 0.11664E+01 rms(broyden)= 0.11661E+01
rms(prec ) = 0.12992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2766.18927810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62579307
PAW double counting = 3101.26875096 -3039.68006931
entropy T*S EENTRO = 0.01817533
eigenvalues EBANDS = -632.06395027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67599978 eV
energy without entropy = -91.69417511 energy(sigma->0) = -91.68205822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8067805E+00 (-0.1818865E+00)
number of electron 50.0000045 magnetization
augmentation part 2.0221243 magnetization
Broyden mixing:
rms(total) = 0.48372E+00 rms(broyden)= 0.48366E+00
rms(prec ) = 0.58965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1379 1.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2792.16446076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70199070
PAW double counting = 4716.44640419 -4654.96463526
entropy T*S EENTRO = 0.01676665
eigenvalues EBANDS = -607.24986336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86921931 eV
energy without entropy = -90.88598596 energy(sigma->0) = -90.87480819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789603E+00 (-0.5547489E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0451099 magnetization
Broyden mixing:
rms(total) = 0.16766E+00 rms(broyden)= 0.16765E+00
rms(prec ) = 0.22789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2065 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2807.16707549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94319791
PAW double counting = 5430.61874895 -5369.13934482
entropy T*S EENTRO = 0.01616419
eigenvalues EBANDS = -593.10652824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49025897 eV
energy without entropy = -90.50642317 energy(sigma->0) = -90.49564704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8470246E-01 (-0.1352520E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0482800 magnetization
Broyden mixing:
rms(total) = 0.42664E-01 rms(broyden)= 0.42641E-01
rms(prec ) = 0.84568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
2.3758 1.1063 1.1063 1.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2823.18261679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97507573
PAW double counting = 5738.53872204 -5677.11526446
entropy T*S EENTRO = 0.01585472
eigenvalues EBANDS = -577.98190628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40555652 eV
energy without entropy = -90.42141123 energy(sigma->0) = -90.41084142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5239066E-02 (-0.4603940E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0373402 magnetization
Broyden mixing:
rms(total) = 0.31668E-01 rms(broyden)= 0.31654E-01
rms(prec ) = 0.53647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.2923 2.2923 0.9146 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2831.91293975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34171727
PAW double counting = 5772.95708331 -5711.54791361
entropy T*S EENTRO = 0.01556347
eigenvalues EBANDS = -569.59840667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40031745 eV
energy without entropy = -90.41588092 energy(sigma->0) = -90.40550528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3922735E-02 (-0.6887069E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0397280 magnetization
Broyden mixing:
rms(total) = 0.13683E-01 rms(broyden)= 0.13681E-01
rms(prec ) = 0.31921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
2.6893 1.9200 1.0224 1.2076 1.2405 1.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2832.88992336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29071822
PAW double counting = 5720.06394941 -5658.62184710
entropy T*S EENTRO = 0.01542734
eigenvalues EBANDS = -568.60714322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40424019 eV
energy without entropy = -90.41966753 energy(sigma->0) = -90.40938263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3551319E-02 (-0.6905712E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0440439 magnetization
Broyden mixing:
rms(total) = 0.12889E-01 rms(broyden)= 0.12879E-01
rms(prec ) = 0.22871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.6772 2.5563 0.9505 1.1272 1.1272 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2835.30663001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36243475
PAW double counting = 5718.85062962 -5657.39554290
entropy T*S EENTRO = 0.01530723
eigenvalues EBANDS = -566.27856873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40779151 eV
energy without entropy = -90.42309873 energy(sigma->0) = -90.41289392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2619316E-02 (-0.1483665E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0428668 magnetization
Broyden mixing:
rms(total) = 0.76213E-02 rms(broyden)= 0.76202E-02
rms(prec ) = 0.14596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
3.3732 2.5188 2.0894 0.9317 1.0901 1.0901 1.0933 1.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2836.15172482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34825486
PAW double counting = 5700.11867199 -5638.66117630
entropy T*S EENTRO = 0.01530627
eigenvalues EBANDS = -565.42432136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41041082 eV
energy without entropy = -90.42571709 energy(sigma->0) = -90.41551291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2987071E-02 (-0.1429343E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0413763 magnetization
Broyden mixing:
rms(total) = 0.60495E-02 rms(broyden)= 0.60461E-02
rms(prec ) = 0.93996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
4.3911 2.4609 2.3834 1.1419 1.1419 1.0682 0.8933 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2837.60706816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38471753
PAW double counting = 5710.91974456 -5649.46325436
entropy T*S EENTRO = 0.01525332
eigenvalues EBANDS = -564.00736931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41339789 eV
energy without entropy = -90.42865121 energy(sigma->0) = -90.41848233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2011781E-02 (-0.3799523E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0403546 magnetization
Broyden mixing:
rms(total) = 0.46746E-02 rms(broyden)= 0.46734E-02
rms(prec ) = 0.68065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7626
5.0808 2.6557 2.3510 1.0738 1.0738 1.3774 1.0695 1.0695 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2838.11414955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39821216
PAW double counting = 5715.33577258 -5653.88209111
entropy T*S EENTRO = 0.01521680
eigenvalues EBANDS = -563.51294908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41540967 eV
energy without entropy = -90.43062647 energy(sigma->0) = -90.42048194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1340841E-02 (-0.8300589E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0423469 magnetization
Broyden mixing:
rms(total) = 0.37352E-02 rms(broyden)= 0.37307E-02
rms(prec ) = 0.51627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
5.8550 3.0352 2.6285 1.7612 1.0160 1.0160 1.1468 1.1468 1.1234 0.9606
0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2838.03791354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38375247
PAW double counting = 5709.52662909 -5648.06841594
entropy T*S EENTRO = 0.01520359
eigenvalues EBANDS = -563.58058472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41675051 eV
energy without entropy = -90.43195410 energy(sigma->0) = -90.42181838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.8201389E-03 (-0.1808541E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0422602 magnetization
Broyden mixing:
rms(total) = 0.22826E-02 rms(broyden)= 0.22821E-02
rms(prec ) = 0.28839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
6.3540 3.0207 2.4885 2.0327 0.9963 0.9963 1.1334 1.1334 0.9884 0.9884
0.9636 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2838.11612252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38376651
PAW double counting = 5711.71778550 -5650.26011725
entropy T*S EENTRO = 0.01521441
eigenvalues EBANDS = -563.50267583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41757065 eV
energy without entropy = -90.43278506 energy(sigma->0) = -90.42264212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1437027E-03 (-0.4215738E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0422111 magnetization
Broyden mixing:
rms(total) = 0.14595E-02 rms(broyden)= 0.14591E-02
rms(prec ) = 0.19168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
6.6109 3.2568 2.4900 2.4900 1.6223 1.0233 1.0233 1.1632 1.1632 1.0718
1.0718 0.8763 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2838.07155614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38093639
PAW double counting = 5711.16413227 -5649.70609012
entropy T*S EENTRO = 0.01521154
eigenvalues EBANDS = -563.54492683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41771436 eV
energy without entropy = -90.43292590 energy(sigma->0) = -90.42278487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2619552E-03 (-0.6455220E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0417207 magnetization
Broyden mixing:
rms(total) = 0.58469E-03 rms(broyden)= 0.58357E-03
rms(prec ) = 0.78558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9184
7.2716 4.0006 2.6399 2.3107 1.6425 0.9944 0.9944 1.1052 1.1052 1.0761
1.0761 0.9480 0.8624 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2838.08843025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38221509
PAW double counting = 5713.50037004 -5652.04282836
entropy T*S EENTRO = 0.01520642
eigenvalues EBANDS = -563.52908779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41797631 eV
energy without entropy = -90.43318273 energy(sigma->0) = -90.42304512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2551314E-04 (-0.5924124E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0416905 magnetization
Broyden mixing:
rms(total) = 0.59363E-03 rms(broyden)= 0.59349E-03
rms(prec ) = 0.74341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
7.3845 4.0257 2.6532 2.1942 1.8764 1.0499 1.0499 1.0988 1.0988 1.1493
1.1493 0.9479 0.9479 0.9509 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2838.08483082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38203892
PAW double counting = 5713.47650763 -5652.01903453
entropy T*S EENTRO = 0.01520781
eigenvalues EBANDS = -563.53246936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41800182 eV
energy without entropy = -90.43320963 energy(sigma->0) = -90.42307109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3545144E-04 (-0.7300199E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0417186 magnetization
Broyden mixing:
rms(total) = 0.51339E-03 rms(broyden)= 0.51321E-03
rms(prec ) = 0.64786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9598
7.6834 4.5829 2.7602 2.6935 2.0670 1.0268 1.0268 1.1474 1.1474 1.3736
1.1456 1.1456 0.9092 0.9092 0.8958 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2838.08642016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38245380
PAW double counting = 5712.91035948 -5651.45304330
entropy T*S EENTRO = 0.01521018
eigenvalues EBANDS = -563.53117580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41803728 eV
energy without entropy = -90.43324746 energy(sigma->0) = -90.42310734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2399969E-04 (-0.4024263E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0417309 magnetization
Broyden mixing:
rms(total) = 0.36358E-03 rms(broyden)= 0.36355E-03
rms(prec ) = 0.45884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
7.7589 4.5919 2.7538 2.7538 2.1432 1.7039 1.0119 1.0119 1.0888 1.0888
1.0915 1.0915 0.9347 0.9347 0.8809 0.8690 0.7591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2838.07350472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38185702
PAW double counting = 5712.24905696 -5650.79169978
entropy T*S EENTRO = 0.01520949
eigenvalues EBANDS = -563.54355878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41806127 eV
energy without entropy = -90.43327076 energy(sigma->0) = -90.42313110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2546097E-05 (-0.3816120E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0417309 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.70942733
-Hartree energ DENC = -2838.06635485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38139709
PAW double counting = 5712.03555099 -5650.57805626
entropy T*S EENTRO = 0.01520727
eigenvalues EBANDS = -563.55038660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41806382 eV
energy without entropy = -90.43327109 energy(sigma->0) = -90.42313291
--------------------------------------------------------------------------------------------------------
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 -79.6574 2 -79.7090 3 -79.6836 4 -79.6340 5 -93.1201
6 -93.1008 7 -93.0103 8 -92.8345 9 -39.6594 10 -39.6406
11 -39.6343 12 -39.6175 13 -39.6565 14 -39.6278 15 -39.7312
16 -39.7563 17 -39.8630 18 -43.9979
E-fermi : -5.7863 XC(G=0): -2.6530 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2246 2.00000
2 -24.0218 2.00000
3 -23.6764 2.00000
4 -23.3398 2.00000
5 -14.0734 2.00000
6 -13.4403 2.00000
7 -12.6010 2.00000
8 -11.5796 2.00000
9 -10.5630 2.00000
10 -9.7794 2.00000
11 -9.4449 2.00000
12 -9.3213 2.00000
13 -8.9935 2.00000
14 -8.6210 2.00000
15 -8.4641 2.00000
16 -8.2111 2.00000
17 -7.8937 2.00000
18 -7.7173 2.00000
19 -7.1069 2.00000
20 -6.9346 2.00000
21 -6.7037 2.00000
22 -6.5526 2.00000
23 -6.3385 2.00067
24 -6.2113 2.01045
25 -5.9507 1.99105
26 0.0081 0.00000
27 0.0282 0.00000
28 0.5519 0.00000
29 0.6395 0.00000
30 0.7137 0.00000
31 1.1302 0.00000
32 1.3847 0.00000
33 1.5204 0.00000
34 1.6299 0.00000
35 1.6789 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2252 2.00000
2 -24.0224 2.00000
3 -23.6768 2.00000
4 -23.3403 2.00000
5 -14.0737 2.00000
6 -13.4406 2.00000
7 -12.6014 2.00000
8 -11.5800 2.00000
9 -10.5625 2.00000
10 -9.7793 2.00000
11 -9.4471 2.00000
12 -9.3220 2.00000
13 -8.9934 2.00000
14 -8.6215 2.00000
15 -8.4639 2.00000
16 -8.2110 2.00000
17 -7.8949 2.00000
18 -7.7178 2.00000
19 -7.1095 2.00000
20 -6.9361 2.00000
21 -6.7045 2.00000
22 -6.5535 2.00000
23 -6.3408 2.00063
24 -6.2072 2.01124
25 -5.9546 1.99991
26 0.0339 0.00000
27 0.1422 0.00000
28 0.5611 0.00000
29 0.6687 0.00000
30 0.7597 0.00000
31 0.9367 0.00000
32 1.2816 0.00000
33 1.4466 0.00000
34 1.6585 0.00000
35 1.6924 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2251 2.00000
2 -24.0224 2.00000
3 -23.6767 2.00000
4 -23.3403 2.00000
5 -14.0733 2.00000
6 -13.4403 2.00000
7 -12.6028 2.00000
8 -11.5803 2.00000
9 -10.5605 2.00000
10 -9.7797 2.00000
11 -9.4451 2.00000
12 -9.3239 2.00000
13 -8.9931 2.00000
14 -8.6201 2.00000
15 -8.4682 2.00000
16 -8.2129 2.00000
17 -7.8970 2.00000
18 -7.7173 2.00000
19 -7.1059 2.00000
20 -6.9363 2.00000
21 -6.7037 2.00000
22 -6.5551 2.00000
23 -6.3361 2.00071
24 -6.2119 2.01035
25 -5.9451 1.97717
26 0.0186 0.00000
27 0.0435 0.00000
28 0.5013 0.00000
29 0.6628 0.00000
30 0.9456 0.00000
31 0.9793 0.00000
32 1.1123 0.00000
33 1.4893 0.00000
34 1.5722 0.00000
35 1.7070 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2252 2.00000
2 -24.0224 2.00000
3 -23.6768 2.00000
4 -23.3402 2.00000
5 -14.0738 2.00000
6 -13.4404 2.00000
7 -12.6014 2.00000
8 -11.5804 2.00000
9 -10.5628 2.00000
10 -9.7801 2.00000
11 -9.4465 2.00000
12 -9.3218 2.00000
13 -8.9929 2.00000
14 -8.6205 2.00000
15 -8.4645 2.00000
16 -8.2121 2.00000
17 -7.8947 2.00000
18 -7.7181 2.00000
19 -7.1086 2.00000
20 -6.9331 2.00000
21 -6.7041 2.00000
22 -6.5535 2.00000
23 -6.3407 2.00063
24 -6.2123 2.01027
25 -5.9519 1.99368
26 0.0343 0.00000
27 0.1501 0.00000
28 0.4710 0.00000
29 0.6943 0.00000
30 0.7636 0.00000
31 1.0085 0.00000
32 1.2315 0.00000
33 1.4137 0.00000
34 1.6003 0.00000
35 1.7107 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2252 2.00000
2 -24.0224 2.00000
3 -23.6768 2.00000
4 -23.3402 2.00000
5 -14.0732 2.00000
6 -13.4403 2.00000
7 -12.6030 2.00000
8 -11.5800 2.00000
9 -10.5598 2.00000
10 -9.7792 2.00000
11 -9.4468 2.00000
12 -9.3241 2.00000
13 -8.9925 2.00000
14 -8.6200 2.00000
15 -8.4677 2.00000
16 -8.2122 2.00000
17 -7.8975 2.00000
18 -7.7172 2.00000
19 -7.1079 2.00000
20 -6.9370 2.00000
21 -6.7035 2.00000
22 -6.5554 2.00000
23 -6.3377 2.00068
24 -6.2068 2.01132
25 -5.9484 1.98540
26 0.0382 0.00000
27 0.1233 0.00000
28 0.5878 0.00000
29 0.7036 0.00000
30 0.8345 0.00000
31 1.0299 0.00000
32 1.2003 0.00000
33 1.2961 0.00000
34 1.5304 0.00000
35 1.5657 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2251 2.00000
2 -24.0223 2.00000
3 -23.6768 2.00000
4 -23.3404 2.00000
5 -14.0733 2.00000
6 -13.4401 2.00000
7 -12.6031 2.00000
8 -11.5804 2.00000
9 -10.5600 2.00000
10 -9.7801 2.00000
11 -9.4461 2.00000
12 -9.3239 2.00000
13 -8.9920 2.00000
14 -8.6191 2.00000
15 -8.4683 2.00000
16 -8.2134 2.00000
17 -7.8975 2.00000
18 -7.7175 2.00000
19 -7.1067 2.00000
20 -6.9342 2.00000
21 -6.7033 2.00000
22 -6.5553 2.00000
23 -6.3376 2.00068
24 -6.2119 2.01034
25 -5.9450 1.97676
26 0.0839 0.00000
27 0.0958 0.00000
28 0.4997 0.00000
29 0.6985 0.00000
30 0.8210 0.00000
31 1.0210 0.00000
32 1.1462 0.00000
33 1.3640 0.00000
34 1.4829 0.00000
35 1.7346 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2250 2.00000
2 -24.0224 2.00000
3 -23.6767 2.00000
4 -23.3404 2.00000
5 -14.0737 2.00000
6 -13.4403 2.00000
7 -12.6016 2.00000
8 -11.5801 2.00000
9 -10.5620 2.00000
10 -9.7795 2.00000
11 -9.4481 2.00000
12 -9.3221 2.00000
13 -8.9924 2.00000
14 -8.6203 2.00000
15 -8.4640 2.00000
16 -8.2114 2.00000
17 -7.8953 2.00000
18 -7.7180 2.00000
19 -7.1105 2.00000
20 -6.9340 2.00000
21 -6.7037 2.00000
22 -6.5539 2.00000
23 -6.3423 2.00061
24 -6.2072 2.01124
25 -5.9548 2.00022
26 0.0459 0.00000
27 0.2404 0.00000
28 0.6046 0.00000
29 0.6659 0.00000
30 0.8271 0.00000
31 0.9735 0.00000
32 1.1961 0.00000
33 1.2894 0.00000
34 1.4360 0.00000
35 1.5763 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2247 2.00000
2 -24.0220 2.00000
3 -23.6764 2.00000
4 -23.3399 2.00000
5 -14.0731 2.00000
6 -13.4399 2.00000
7 -12.6028 2.00000
8 -11.5799 2.00000
9 -10.5591 2.00000
10 -9.7792 2.00000
11 -9.4475 2.00000
12 -9.3239 2.00000
13 -8.9911 2.00000
14 -8.6185 2.00000
15 -8.4673 2.00000
16 -8.2123 2.00000
17 -7.8976 2.00000
18 -7.7169 2.00000
19 -7.1082 2.00000
20 -6.9344 2.00000
21 -6.7024 2.00000
22 -6.5554 2.00000
23 -6.3385 2.00067
24 -6.2063 2.01142
25 -5.9478 1.98391
26 0.0859 0.00000
27 0.1788 0.00000
28 0.5808 0.00000
29 0.6401 0.00000
30 0.9338 0.00000
31 1.1078 0.00000
32 1.1637 0.00000
33 1.3052 0.00000
34 1.4883 0.00000
35 1.5588 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
13.674 -16.754 -0.045 -0.021 0.004 0.057 0.027 -0.005
-16.754 20.557 0.058 0.027 -0.005 -0.073 -0.034 0.006
-0.045 0.058 -10.244 0.011 -0.037 12.653 -0.015 0.049
-0.021 0.027 0.011 -10.245 0.061 -0.015 12.654 -0.081
0.004 -0.005 -0.037 0.061 -10.340 0.049 -0.081 12.781
0.057 -0.073 12.653 -0.015 0.049 -15.548 0.020 -0.066
0.027 -0.034 -0.015 12.654 -0.081 0.020 -15.550 0.109
-0.005 0.006 0.049 -0.081 12.781 -0.066 0.109 -15.720
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.159 0.072 -0.013 0.064 0.029 -0.005
0.572 0.140 0.148 0.068 -0.013 0.029 0.013 -0.002
0.159 0.148 2.270 -0.022 0.072 0.281 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.286 -0.083
-0.013 -0.013 0.072 -0.120 2.460 0.050 -0.083 0.413
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.083 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.413 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 6.49224 975.51682 -113.30169 -58.29562 -33.58074 -584.10290
Hartree 736.14172 1399.14380 702.80120 -59.66620 -16.57756 -424.56994
E(xc) -204.13257 -203.47402 -204.44270 0.06783 -0.01570 -0.29741
Local -1318.24190 -2927.80264 -1186.43369 126.04100 48.19786 997.07179
n-local 17.09948 16.38284 15.85348 0.52720 -0.61074 -0.25992
augment 6.95782 6.48691 8.30097 -0.62621 0.18795 0.43041
Kinetic 745.24295 723.04938 766.60278 -7.90038 2.33011 11.52597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9072061 -3.1638489 -3.0866023 0.1476289 -0.0688071 -0.2020101
in kB -4.6578598 -5.0690470 -4.9452843 0.2365277 -0.1102412 -0.3236560
external PRESSURE = -4.8907304 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.184E+03 0.614E+02 0.331E+02 -.202E+03 -.700E+02 -.165E+01 0.186E+02 0.864E+01 -.129E-03 -.239E-03 0.238E-03
-.586E+02 -.422E+02 0.135E+03 0.538E+02 0.378E+02 -.150E+03 0.475E+01 0.440E+01 0.146E+02 0.516E-03 0.367E-03 0.346E-04
0.128E+02 0.474E+02 -.126E+03 0.113E+01 -.479E+02 0.133E+03 -.140E+02 0.538E+00 -.750E+01 -.651E-03 -.347E-03 0.219E-04
0.111E+03 -.156E+03 0.245E+02 -.145E+03 0.160E+03 -.431E+02 0.333E+02 -.415E+01 0.186E+02 -.769E-03 0.754E-03 0.234E-03
0.117E+03 0.132E+03 -.179E+01 -.119E+03 -.134E+03 0.147E+01 0.271E+01 0.219E+01 0.306E+00 -.734E-03 -.874E-03 -.195E-04
-.162E+03 0.634E+02 0.179E+02 0.165E+03 -.645E+02 -.173E+02 -.358E+01 0.109E+01 -.586E+00 0.813E-03 -.477E-03 0.210E-03
0.805E+02 -.252E+02 -.146E+03 -.819E+02 0.266E+02 0.149E+03 0.142E+01 -.145E+01 -.294E+01 -.547E-03 0.128E-02 0.495E-04
-.208E+02 -.144E+03 0.437E+02 0.201E+02 0.148E+03 -.438E+02 0.726E+00 -.331E+01 0.121E+00 -.112E-03 0.101E-02 -.848E-06
0.116E+02 0.427E+02 -.252E+02 -.118E+02 -.454E+02 0.269E+02 0.165E+00 0.264E+01 -.177E+01 -.787E-04 -.909E-04 0.146E-04
0.441E+02 0.126E+02 0.285E+02 -.466E+02 -.124E+02 -.304E+02 0.242E+01 -.203E+00 0.202E+01 -.438E-04 -.697E-04 0.664E-04
-.336E+02 0.273E+02 0.327E+02 0.351E+02 -.290E+02 -.349E+02 -.157E+01 0.165E+01 0.227E+01 0.615E-04 -.682E-04 -.196E-04
-.419E+02 0.128E+01 -.315E+02 0.436E+02 -.758E+00 0.340E+02 -.179E+01 -.504E+00 -.252E+01 0.845E-04 -.257E-04 0.438E-04
0.477E+02 0.335E+01 -.206E+02 -.508E+02 -.386E+01 0.211E+02 0.311E+01 0.523E+00 -.508E+00 -.296E-04 0.470E-04 0.163E-04
-.126E+02 -.122E+02 -.465E+02 0.142E+02 0.128E+02 0.491E+02 -.160E+01 -.646E+00 -.263E+01 -.279E-04 0.840E-04 0.624E-04
0.299E+02 -.234E+02 0.230E+02 -.329E+02 0.241E+02 -.236E+02 0.302E+01 -.696E+00 0.629E+00 0.445E-04 0.699E-04 0.619E-05
-.247E+02 -.266E+02 0.285E+02 0.266E+02 0.280E+02 -.306E+02 -.188E+01 -.137E+01 0.208E+01 -.370E-04 0.577E-04 0.455E-05
-.211E+02 -.289E+02 -.245E+02 0.218E+02 0.299E+02 0.272E+02 -.724E+00 -.102E+01 -.271E+01 -.237E-04 0.720E-04 -.150E-04
-.661E+02 -.683E+02 -.208E+01 0.733E+02 0.731E+02 0.159E+01 -.702E+01 -.465E+01 0.462E+00 -.552E-03 -.207E-03 0.533E-04
-----------------------------------------------------------------------------------------------
-.178E+02 -.136E+02 -.285E+02 -.568E-13 -.142E-13 0.473E-13 0.178E+02 0.136E+02 0.285E+02 -.222E-02 0.134E-02 0.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67285 2.42793 4.73368 0.002377 0.016049 0.009101
5.52474 4.75640 3.65414 0.015772 -0.027206 0.002210
3.31532 3.79921 6.60037 -0.051281 0.032733 0.035512
2.68569 6.44357 6.21304 -0.238392 -0.185197 0.061901
3.28031 2.49504 5.60378 0.008580 0.002047 -0.012780
5.98262 3.32072 4.30225 0.026490 0.031829 -0.021520
2.62510 5.14992 7.24309 0.025387 0.013457 -0.024669
5.31424 6.38605 3.72175 0.030951 0.005651 -0.002781
3.20200 1.26017 6.42899 -0.000576 0.000658 -0.001384
2.13378 2.59390 4.65691 -0.004569 0.010550 0.025038
6.70919 2.55585 3.25804 -0.006848 -0.011739 0.000466
6.83368 3.56742 5.50336 -0.025391 0.017458 -0.018147
1.17832 4.89833 7.47846 0.032850 0.014872 -0.007642
3.38313 5.45814 8.48853 -0.027546 -0.037590 0.008408
3.89608 6.71959 3.41900 -0.006608 -0.003432 -0.035404
6.21592 7.04096 2.73069 0.004351 -0.003342 0.026477
5.64454 6.89490 5.09519 -0.006766 -0.003138 -0.017204
3.50336 6.95708 6.17933 0.221217 0.126341 -0.027584
-----------------------------------------------------------------------------------
total drift: -0.000183 0.017739 0.003393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4180638209 eV
energy without entropy= -90.4332710948 energy(sigma->0) = -90.42313291
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.215
3 1.235 2.976 0.004 4.215
4 1.246 2.947 0.011 4.203
5 0.671 0.956 0.306 1.934
6 0.671 0.956 0.308 1.935
7 0.674 0.959 0.299 1.931
8 0.686 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
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 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.165
User time (sec): 160.249
System time (sec): 0.916
Elapsed time (sec): 161.207
Maximum memory used (kb): 887780.
Average memory used (kb): N/A
Minor page faults: 180516
Major page faults: 0
Voluntary context switches: 3212