./iterations/neb0_image02_iter117_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 01:56:15
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 0.480- 6 1.64 5 1.64
2 0.538 0.477 0.374- 6 1.64 8 1.65
3 0.328 0.373 0.669- 5 1.64 7 1.64
4 0.276 0.631 0.599- 18 0.96 7 1.66
5 0.330 0.243 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.717- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.535 0.642 0.375- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.119 0.652- 5 1.49
10 0.213 0.247 0.477- 5 1.49
11 0.661 0.261 0.322- 6 1.48
12 0.684 0.358 0.547- 6 1.49
13 0.117 0.496 0.738- 7 1.48
14 0.334 0.557 0.841- 7 1.49
15 0.397 0.690 0.348- 8 1.49
16 0.627 0.693 0.269- 8 1.49
17 0.580 0.693 0.508- 8 1.50
18 0.339 0.702 0.611- 4 0.96
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)
0.467860610 0.239666540 0.480392600
0.538082450 0.477205570 0.374048980
0.328481210 0.372852630 0.668998760
0.275707200 0.631278660 0.599421700
0.329692980 0.242617390 0.569295570
0.593251390 0.334101880 0.431868070
0.262629090 0.515421530 0.717344050
0.535139300 0.641878520 0.374929080
0.326931070 0.119022220 0.652484970
0.212740650 0.247472760 0.477061080
0.660608170 0.261159150 0.321721390
0.684433090 0.358308630 0.547496390
0.117498200 0.495862090 0.738105300
0.334103530 0.556820250 0.841192360
0.396720040 0.690415650 0.348026740
0.627080330 0.693370280 0.269488880
0.579665030 0.692989850 0.508461640
0.339461760 0.702074380 0.610720440
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)
0.46786061 0.23966654 0.48039260
0.53808245 0.47720557 0.37404898
0.32848121 0.37285263 0.66899876
0.27570720 0.63127866 0.59942170
0.32969298 0.24261739 0.56929557
0.59325139 0.33410188 0.43186807
0.26262909 0.51542153 0.71734405
0.53513930 0.64187852 0.37492908
0.32693107 0.11902222 0.65248497
0.21274065 0.24747276 0.47706108
0.66060817 0.26115915 0.32172139
0.68443309 0.35830863 0.54749639
0.11749820 0.49586209 0.73810530
0.33410353 0.55682025 0.84119236
0.39672004 0.69041565 0.34802674
0.62708033 0.69337028 0.26948888
0.57966503 0.69298985 0.50846164
0.33946176 0.70207438 0.61072044
position of ions in cartesian coordinates (Angst):
4.67860610 2.39666540 4.80392600
5.38082450 4.77205570 3.74048980
3.28481210 3.72852630 6.68998760
2.75707200 6.31278660 5.99421700
3.29692980 2.42617390 5.69295570
5.93251390 3.34101880 4.31868070
2.62629090 5.15421530 7.17344050
5.35139300 6.41878520 3.74929080
3.26931070 1.19022220 6.52484970
2.12740650 2.47472760 4.77061080
6.60608170 2.61159150 3.21721390
6.84433090 3.58308630 5.47496390
1.17498200 4.95862090 7.38105300
3.34103530 5.56820250 8.41192360
3.96720040 6.90415650 3.48026740
6.27080330 6.93370280 2.69488880
5.79665030 6.92989850 5.08461640
3.39461760 7.02074380 6.10720440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4070 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3648738E+03 (-0.1433021E+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 = 895.31507451
-Hartree energ DENC = -2689.31440016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90093549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00167738
eigenvalues EBANDS = -273.75425861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.87384660 eV
energy without entropy = 364.87216921 energy(sigma->0) = 364.87328747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.3604106E+03 (-0.3458564E+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 = 895.31507451
-Hartree energ DENC = -2689.31440016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90093549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00183857
eigenvalues EBANDS = -634.16501891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.46324748 eV
energy without entropy = 4.46140891 energy(sigma->0) = 4.46263463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1001581E+03 (-0.9982720E+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 = 895.31507451
-Hartree energ DENC = -2689.31440016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90093549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01836452
eigenvalues EBANDS = -734.33967210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69487976 eV
energy without entropy = -95.71324428 energy(sigma->0) = -95.70100127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4514146E+01 (-0.4503169E+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 = 895.31507451
-Hartree energ DENC = -2689.31440016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90093549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02452840
eigenvalues EBANDS = -738.85998244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20902623 eV
energy without entropy = -100.23355462 energy(sigma->0) = -100.21720236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8634978E-01 (-0.8631332E-01)
number of electron 50.0000143 magnetization
augmentation part 2.6745928 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22222E+01
rms(prec ) = 0.27342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2689.31440016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90093549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02404865
eigenvalues EBANDS = -738.94585248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29537601 eV
energy without entropy = -100.31942466 energy(sigma->0) = -100.30339222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8626274E+01 (-0.3100305E+01)
number of electron 50.0000123 magnetization
augmentation part 2.1123045 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2792.41527091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65945822
PAW double counting = 3104.56992168 -3042.98583750
entropy T*S EENTRO = 0.02047607
eigenvalues EBANDS = -632.46807565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66910238 eV
energy without entropy = -91.68957845 energy(sigma->0) = -91.67592774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8189320E+00 (-0.1842412E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0239910 magnetization
Broyden mixing:
rms(total) = 0.48340E+00 rms(broyden)= 0.48333E+00
rms(prec ) = 0.59066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
1.1432 1.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2818.76207192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75334138
PAW double counting = 4733.15659929 -4671.68696965
entropy T*S EENTRO = 0.01901374
eigenvalues EBANDS = -607.28030889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85017034 eV
energy without entropy = -90.86918409 energy(sigma->0) = -90.85650826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3844692E+00 (-0.5573460E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0474414 magnetization
Broyden mixing:
rms(total) = 0.16932E+00 rms(broyden)= 0.16930E+00
rms(prec ) = 0.23138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2041 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2833.74517354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98279950
PAW double counting = 5436.79515473 -5375.32741345
entropy T*S EENTRO = 0.01794907
eigenvalues EBANDS = -593.13924319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46570118 eV
energy without entropy = -90.48365025 energy(sigma->0) = -90.47168420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8967054E-01 (-0.1387418E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0507908 magnetization
Broyden mixing:
rms(total) = 0.43230E-01 rms(broyden)= 0.43207E-01
rms(prec ) = 0.86733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
2.3778 1.1063 1.1063 1.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2850.04373539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02665394
PAW double counting = 5747.48462762 -5686.07372381
entropy T*S EENTRO = 0.01764970
eigenvalues EBANDS = -577.73772840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37603064 eV
energy without entropy = -90.39368034 energy(sigma->0) = -90.38191387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6155367E-02 (-0.4896146E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0397417 magnetization
Broyden mixing:
rms(total) = 0.32589E-01 rms(broyden)= 0.32575E-01
rms(prec ) = 0.55071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
2.2794 2.2794 0.9102 1.1168 1.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2859.08368015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40306863
PAW double counting = 5782.52095949 -5721.12442919
entropy T*S EENTRO = 0.01722115
eigenvalues EBANDS = -569.05324091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36987527 eV
energy without entropy = -90.38709643 energy(sigma->0) = -90.37561566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3632792E-02 (-0.7401140E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0420001 magnetization
Broyden mixing:
rms(total) = 0.14547E-01 rms(broyden)= 0.14545E-01
rms(prec ) = 0.33268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
2.6884 1.9166 1.0388 1.1727 1.2415 1.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2860.03965996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34966155
PAW double counting = 5729.57923548 -5668.14964991
entropy T*S EENTRO = 0.01715479
eigenvalues EBANDS = -568.08047573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37350807 eV
energy without entropy = -90.39066286 energy(sigma->0) = -90.37922633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3446875E-02 (-0.7803860E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0466308 magnetization
Broyden mixing:
rms(total) = 0.13748E-01 rms(broyden)= 0.13737E-01
rms(prec ) = 0.24057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.6331 2.6331 0.9552 1.1344 1.1344 1.0855 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2862.49355155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41949323
PAW double counting = 5727.63781526 -5666.19412690
entropy T*S EENTRO = 0.01714455
eigenvalues EBANDS = -565.71395522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37695494 eV
energy without entropy = -90.39409949 energy(sigma->0) = -90.38266979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2563230E-02 (-0.1748410E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0452445 magnetization
Broyden mixing:
rms(total) = 0.79851E-02 rms(broyden)= 0.79837E-02
rms(prec ) = 0.15299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
3.3512 2.5260 2.1341 0.9359 1.0923 1.0923 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2863.33869567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40363804
PAW double counting = 5708.17867452 -5646.73217776
entropy T*S EENTRO = 0.01703818
eigenvalues EBANDS = -564.85822118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37951817 eV
energy without entropy = -90.39655635 energy(sigma->0) = -90.38519756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3134290E-02 (-0.1444122E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0437932 magnetization
Broyden mixing:
rms(total) = 0.61610E-02 rms(broyden)= 0.61580E-02
rms(prec ) = 0.96343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
4.3449 2.4189 2.4189 1.1364 1.1364 1.0469 0.8795 0.9826 0.9826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2864.87713384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44321130
PAW double counting = 5719.93347596 -5658.48747995
entropy T*S EENTRO = 0.01692815
eigenvalues EBANDS = -563.36187978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38265246 eV
energy without entropy = -90.39958061 energy(sigma->0) = -90.38829518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2162869E-02 (-0.3541496E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0428735 magnetization
Broyden mixing:
rms(total) = 0.46600E-02 rms(broyden)= 0.46590E-02
rms(prec ) = 0.68887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7861
5.2349 2.6869 2.3050 1.4903 1.0617 1.0617 1.0856 1.0856 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2865.39825154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45672855
PAW double counting = 5724.48916900 -5663.04611893
entropy T*S EENTRO = 0.01693567
eigenvalues EBANDS = -562.85350378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38481533 eV
energy without entropy = -90.40175100 energy(sigma->0) = -90.39046055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1525454E-02 (-0.7902898E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0448530 magnetization
Broyden mixing:
rms(total) = 0.34826E-02 rms(broyden)= 0.34783E-02
rms(prec ) = 0.48561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8876
5.9443 3.0062 2.6261 1.8436 1.0276 1.0276 1.1496 1.1496 1.1921 0.9182
0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2865.30030371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43943157
PAW double counting = 5717.89994373 -5656.45246256
entropy T*S EENTRO = 0.01695502
eigenvalues EBANDS = -562.94013053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38634078 eV
energy without entropy = -90.40329580 energy(sigma->0) = -90.39199246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8524248E-03 (-0.1532724E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0448440 magnetization
Broyden mixing:
rms(total) = 0.23717E-02 rms(broyden)= 0.23714E-02
rms(prec ) = 0.29825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8611
6.4242 3.0826 2.5246 2.0799 1.0279 1.0279 1.1440 1.1440 1.1206 0.9093
0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2865.38556110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44021573
PAW double counting = 5720.52726667 -5659.08031392
entropy T*S EENTRO = 0.01692363
eigenvalues EBANDS = -562.85594992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38719321 eV
energy without entropy = -90.40411684 energy(sigma->0) = -90.39283442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1713989E-03 (-0.6518589E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0445613 magnetization
Broyden mixing:
rms(total) = 0.10458E-02 rms(broyden)= 0.10448E-02
rms(prec ) = 0.14031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
6.6824 3.1861 2.3733 2.3733 1.0543 1.0543 1.3850 1.1802 1.1802 1.0766
1.0766 0.8887 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2865.36118158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43870175
PAW double counting = 5720.80839273 -5659.36147817
entropy T*S EENTRO = 0.01691964
eigenvalues EBANDS = -562.87894468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38736461 eV
energy without entropy = -90.40428425 energy(sigma->0) = -90.39300449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1774333E-03 (-0.3033368E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0442481 magnetization
Broyden mixing:
rms(total) = 0.39191E-03 rms(broyden)= 0.39100E-03
rms(prec ) = 0.60915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9415
7.3490 4.0809 2.6618 2.3059 1.6928 1.0288 1.0288 1.1142 1.1142 1.0764
1.0764 0.9456 0.8533 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2865.36292727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43925516
PAW double counting = 5722.13470701 -5660.68810371
entropy T*S EENTRO = 0.01691199
eigenvalues EBANDS = -562.87761092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38754204 eV
energy without entropy = -90.40445403 energy(sigma->0) = -90.39317937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.5360536E-04 (-0.5838105E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0441880 magnetization
Broyden mixing:
rms(total) = 0.49641E-03 rms(broyden)= 0.49630E-03
rms(prec ) = 0.62550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
7.4737 4.0718 2.6286 2.1745 1.8682 1.0845 1.0845 1.0938 1.0938 1.1490
1.1490 0.9793 0.8898 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2865.36423378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43940386
PAW double counting = 5722.52483807 -5661.07830498
entropy T*S EENTRO = 0.01690935
eigenvalues EBANDS = -562.87643386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38759565 eV
energy without entropy = -90.40450500 energy(sigma->0) = -90.39323210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3014843E-04 (-0.6117723E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0441494 magnetization
Broyden mixing:
rms(total) = 0.57656E-03 rms(broyden)= 0.57644E-03
rms(prec ) = 0.72862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9673
7.7076 4.4643 2.7130 2.6111 2.1847 1.6005 1.0394 1.0394 1.1286 1.1286
1.1026 1.1026 0.9436 0.9436 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2865.36818752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43990708
PAW double counting = 5722.05245314 -5660.60612419
entropy T*S EENTRO = 0.01691340
eigenvalues EBANDS = -562.87281340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38762580 eV
energy without entropy = -90.40453920 energy(sigma->0) = -90.39326360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.2603705E-04 (-0.5228245E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0441980 magnetization
Broyden mixing:
rms(total) = 0.30462E-03 rms(broyden)= 0.30455E-03
rms(prec ) = 0.38272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9405
7.7556 4.5857 2.7905 2.7905 2.0533 1.8871 1.0678 1.0678 1.0736 1.0736
1.1159 1.1159 1.0011 1.0011 0.9110 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2865.34859165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43895108
PAW double counting = 5721.20411887 -5659.75761553
entropy T*S EENTRO = 0.01691701
eigenvalues EBANDS = -562.89165731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38765183 eV
energy without entropy = -90.40456884 energy(sigma->0) = -90.39329083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2433897E-05 (-0.5334052E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0441980 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.31507451
-Hartree energ DENC = -2865.33957940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43837178
PAW double counting = 5721.03612475 -5659.58945231
entropy T*S EENTRO = 0.01691515
eigenvalues EBANDS = -562.90025994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38765427 eV
energy without entropy = -90.40456941 energy(sigma->0) = -90.39329265
--------------------------------------------------------------------------------------------------------
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 -79.6446 2 -79.6570 3 -79.6847 4 -79.6626 5 -93.1120
6 -93.0753 7 -93.0176 8 -92.7522 9 -39.6447 10 -39.6253
11 -39.6185 12 -39.6189 13 -39.6071 14 -39.7110 15 -39.6472
16 -39.6681 17 -39.7660 18 -44.1374
E-fermi : -5.7571 XC(G=0): -2.6519 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2517 2.00000
2 -24.0176 2.00000
3 -23.6662 2.00000
4 -23.3333 2.00000
5 -14.0604 2.00000
6 -13.4288 2.00000
7 -12.5902 2.00000
8 -11.5704 2.00000
9 -10.5188 2.00000
10 -9.8318 2.00000
11 -9.4337 2.00000
12 -9.3490 2.00000
13 -8.9557 2.00000
14 -8.5975 2.00000
15 -8.4868 2.00000
16 -8.1868 2.00000
17 -7.8573 2.00000
18 -7.6157 2.00000
19 -7.1119 2.00000
20 -6.8966 2.00000
21 -6.7806 2.00000
22 -6.4694 2.00001
23 -6.3607 2.00017
24 -6.1501 2.01787
25 -5.9180 1.98233
26 0.0015 0.00000
27 0.0749 0.00000
28 0.5800 0.00000
29 0.6251 0.00000
30 0.7085 0.00000
31 1.1719 0.00000
32 1.3777 0.00000
33 1.5383 0.00000
34 1.5840 0.00000
35 1.7695 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2523 2.00000
2 -24.0180 2.00000
3 -23.6666 2.00000
4 -23.3339 2.00000
5 -14.0606 2.00000
6 -13.4291 2.00000
7 -12.5907 2.00000
8 -11.5709 2.00000
9 -10.5183 2.00000
10 -9.8320 2.00000
11 -9.4356 2.00000
12 -9.3498 2.00000
13 -8.9556 2.00000
14 -8.5980 2.00000
15 -8.4864 2.00000
16 -8.1868 2.00000
17 -7.8583 2.00000
18 -7.6161 2.00000
19 -7.1145 2.00000
20 -6.8978 2.00000
21 -6.7817 2.00000
22 -6.4705 2.00001
23 -6.3626 2.00016
24 -6.1451 2.01932
25 -5.9227 1.99386
26 0.0801 0.00000
27 0.1384 0.00000
28 0.5314 0.00000
29 0.6826 0.00000
30 0.7514 0.00000
31 0.9338 0.00000
32 1.3129 0.00000
33 1.4470 0.00000
34 1.6558 0.00000
35 1.7457 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2523 2.00000
2 -24.0181 2.00000
3 -23.6666 2.00000
4 -23.3338 2.00000
5 -14.0600 2.00000
6 -13.4288 2.00000
7 -12.5925 2.00000
8 -11.5712 2.00000
9 -10.5156 2.00000
10 -9.8315 2.00000
11 -9.4334 2.00000
12 -9.3538 2.00000
13 -8.9553 2.00000
14 -8.5974 2.00000
15 -8.4903 2.00000
16 -8.1885 2.00000
17 -7.8598 2.00000
18 -7.6150 2.00000
19 -7.1122 2.00000
20 -6.8958 2.00000
21 -6.7779 2.00000
22 -6.4756 2.00000
23 -6.3596 2.00017
24 -6.1503 2.01782
25 -5.9125 1.96801
26 0.0058 0.00000
27 0.1058 0.00000
28 0.5083 0.00000
29 0.6422 0.00000
30 0.9597 0.00000
31 1.0079 0.00000
32 1.0924 0.00000
33 1.5394 0.00000
34 1.5957 0.00000
35 1.6764 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2523 2.00000
2 -24.0181 2.00000
3 -23.6665 2.00000
4 -23.3338 2.00000
5 -14.0607 2.00000
6 -13.4289 2.00000
7 -12.5907 2.00000
8 -11.5711 2.00000
9 -10.5186 2.00000
10 -9.8325 2.00000
11 -9.4352 2.00000
12 -9.3490 2.00000
13 -8.9557 2.00000
14 -8.5974 2.00000
15 -8.4872 2.00000
16 -8.1873 2.00000
17 -7.8584 2.00000
18 -7.6167 2.00000
19 -7.1143 2.00000
20 -6.8944 2.00000
21 -6.7816 2.00000
22 -6.4708 2.00001
23 -6.3619 2.00016
24 -6.1507 2.01771
25 -5.9193 1.98561
26 0.0818 0.00000
27 0.1349 0.00000
28 0.5048 0.00000
29 0.6755 0.00000
30 0.7140 0.00000
31 1.0592 0.00000
32 1.2376 0.00000
33 1.4732 0.00000
34 1.6364 0.00000
35 1.6711 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2521 2.00000
2 -24.0181 2.00000
3 -23.6666 2.00000
4 -23.3337 2.00000
5 -14.0600 2.00000
6 -13.4288 2.00000
7 -12.5926 2.00000
8 -11.5710 2.00000
9 -10.5147 2.00000
10 -9.8314 2.00000
11 -9.4349 2.00000
12 -9.3541 2.00000
13 -8.9547 2.00000
14 -8.5973 2.00000
15 -8.4896 2.00000
16 -8.1879 2.00000
17 -7.8601 2.00000
18 -7.6146 2.00000
19 -7.1137 2.00000
20 -6.8967 2.00000
21 -6.7781 2.00000
22 -6.4760 2.00000
23 -6.3609 2.00017
24 -6.1443 2.01954
25 -5.9167 1.97911
26 0.0571 0.00000
27 0.1561 0.00000
28 0.5803 0.00000
29 0.6677 0.00000
30 0.8274 0.00000
31 1.0481 0.00000
32 1.1799 0.00000
33 1.3326 0.00000
34 1.5149 0.00000
35 1.6220 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2521 2.00000
2 -24.0181 2.00000
3 -23.6665 2.00000
4 -23.3339 2.00000
5 -14.0601 2.00000
6 -13.4286 2.00000
7 -12.5926 2.00000
8 -11.5714 2.00000
9 -10.5151 2.00000
10 -9.8320 2.00000
11 -9.4344 2.00000
12 -9.3533 2.00000
13 -8.9547 2.00000
14 -8.5967 2.00000
15 -8.4903 2.00000
16 -8.1884 2.00000
17 -7.8601 2.00000
18 -7.6151 2.00000
19 -7.1135 2.00000
20 -6.8933 2.00000
21 -6.7778 2.00000
22 -6.4765 2.00000
23 -6.3604 2.00017
24 -6.1501 2.01786
25 -5.9127 1.96844
26 0.0721 0.00000
27 0.1466 0.00000
28 0.5035 0.00000
29 0.6870 0.00000
30 0.8213 0.00000
31 1.0357 0.00000
32 1.1822 0.00000
33 1.3886 0.00000
34 1.5195 0.00000
35 1.6843 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2522 2.00000
2 -24.0180 2.00000
3 -23.6664 2.00000
4 -23.3339 2.00000
5 -14.0607 2.00000
6 -13.4289 2.00000
7 -12.5909 2.00000
8 -11.5710 2.00000
9 -10.5178 2.00000
10 -9.8323 2.00000
11 -9.4365 2.00000
12 -9.3493 2.00000
13 -8.9551 2.00000
14 -8.5973 2.00000
15 -8.4863 2.00000
16 -8.1868 2.00000
17 -7.8589 2.00000
18 -7.6165 2.00000
19 -7.1162 2.00000
20 -6.8951 2.00000
21 -6.7817 2.00000
22 -6.4714 2.00001
23 -6.3631 2.00016
24 -6.1448 2.01940
25 -5.9229 1.99437
26 0.0942 0.00000
27 0.2230 0.00000
28 0.5870 0.00000
29 0.6527 0.00000
30 0.8281 0.00000
31 0.9694 0.00000
32 1.2226 0.00000
33 1.3257 0.00000
34 1.4693 0.00000
35 1.6515 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2519 2.00000
2 -24.0176 2.00000
3 -23.6661 2.00000
4 -23.3335 2.00000
5 -14.0599 2.00000
6 -13.4285 2.00000
7 -12.5924 2.00000
8 -11.5708 2.00000
9 -10.5140 2.00000
10 -9.8316 2.00000
11 -9.4355 2.00000
12 -9.3533 2.00000
13 -8.9538 2.00000
14 -8.5961 2.00000
15 -8.4891 2.00000
16 -8.1875 2.00000
17 -7.8603 2.00000
18 -7.6143 2.00000
19 -7.1148 2.00000
20 -6.8936 2.00000
21 -6.7773 2.00000
22 -6.4767 2.00000
23 -6.3609 2.00017
24 -6.1437 2.01974
25 -5.9161 1.97766
26 0.1113 0.00000
27 0.1917 0.00000
28 0.5773 0.00000
29 0.6182 0.00000
30 0.9288 0.00000
31 1.1200 0.00000
32 1.1690 0.00000
33 1.3268 0.00000
34 1.4775 0.00000
35 1.6191 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 -16.751 -0.046 -0.020 0.006 0.058 0.025 -0.008
-16.751 20.554 0.059 0.025 -0.008 -0.074 -0.031 0.010
-0.046 0.059 -10.244 0.015 -0.039 12.653 -0.019 0.052
-0.020 0.025 0.015 -10.245 0.063 -0.019 12.655 -0.084
0.006 -0.008 -0.039 0.063 -10.331 0.052 -0.084 12.770
0.058 -0.074 12.653 -0.019 0.052 -15.548 0.026 -0.070
0.025 -0.031 -0.019 12.655 -0.084 0.026 -15.550 0.112
-0.008 0.010 0.052 -0.084 12.770 -0.070 0.112 -15.704
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.161 0.066 -0.021 0.065 0.027 -0.009
0.572 0.140 0.150 0.063 -0.020 0.030 0.012 -0.004
0.161 0.150 2.276 -0.029 0.077 0.285 -0.020 0.053
0.066 0.063 -0.029 2.292 -0.124 -0.020 0.289 -0.086
-0.021 -0.020 0.077 -0.124 2.448 0.053 -0.086 0.404
0.065 0.030 0.285 -0.020 0.053 0.040 -0.006 0.015
0.027 0.012 -0.020 0.289 -0.086 -0.006 0.042 -0.024
-0.009 -0.004 0.053 -0.086 0.404 0.015 -0.024 0.075
------------------------ 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 -29.40273 1040.36298 -115.64726 -44.44643 -70.76830 -588.13187
Hartree 729.03867 1439.77403 696.55393 -56.73680 -45.96252 -432.75776
E(xc) -204.32993 -203.42851 -204.47253 0.12547 -0.03196 -0.25785
Local -1283.26156 -3026.30792 -1176.63513 111.67388 116.10392 1012.13145
n-local 16.95587 16.35386 15.81618 0.17796 -0.37202 -0.25090
augment 7.45049 6.10539 8.22881 -0.70780 0.06186 0.25671
Kinetic 753.46279 716.70288 765.62668 -9.59514 1.11225 8.65360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5533354 -2.9042457 -2.9962686 0.4911335 0.1432173 -0.3566044
in kB -4.0908961 -4.6531166 -4.8005537 0.7868830 0.2294595 -0.5713435
external PRESSURE = -4.5148555 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
-----------------------------------------------------------------------------------------------
-.390E+02 0.186E+03 0.579E+02 0.416E+02 -.204E+03 -.659E+02 -.260E+01 0.189E+02 0.807E+01 -.118E-03 -.248E-03 0.332E-03
-.410E+02 -.414E+02 0.133E+03 0.307E+02 0.369E+02 -.145E+03 0.103E+02 0.451E+01 0.119E+02 0.874E-03 0.481E-03 0.500E-03
0.181E+02 0.545E+02 -.143E+03 -.553E+01 -.567E+02 0.154E+03 -.125E+02 0.220E+01 -.104E+02 -.419E-03 -.353E-03 0.264E-04
0.106E+03 -.140E+03 0.452E+02 -.132E+03 0.133E+03 -.727E+02 0.252E+02 0.714E+01 0.276E+02 -.446E-03 0.519E-03 0.430E-04
0.111E+03 0.137E+03 -.607E+01 -.114E+03 -.139E+03 0.575E+01 0.272E+01 0.217E+01 0.311E+00 -.706E-03 -.621E-03 0.200E-03
-.164E+03 0.602E+02 0.262E+02 0.168E+03 -.611E+02 -.261E+02 -.360E+01 0.941E+00 -.180E+00 0.114E-02 -.108E-02 0.470E-03
0.833E+02 -.406E+02 -.146E+03 -.853E+02 0.422E+02 0.149E+03 0.198E+01 -.147E+01 -.294E+01 -.318E-03 0.793E-03 -.105E-03
-.340E+02 -.144E+03 0.477E+02 0.340E+02 0.147E+03 -.478E+02 0.120E-01 -.358E+01 0.148E+00 0.132E-05 0.175E-02 0.607E-04
0.977E+01 0.427E+02 -.260E+02 -.981E+01 -.453E+02 0.277E+02 0.610E-01 0.262E+01 -.177E+01 -.658E-04 -.585E-04 0.181E-05
0.445E+02 0.147E+02 0.273E+02 -.470E+02 -.145E+02 -.293E+02 0.247E+01 -.946E-01 0.196E+01 -.298E-04 -.622E-04 0.757E-04
-.326E+02 0.262E+02 0.351E+02 0.340E+02 -.278E+02 -.376E+02 -.145E+01 0.159E+01 0.239E+01 0.790E-04 -.887E-04 -.668E-05
-.434E+02 0.112E+01 -.297E+02 0.453E+02 -.603E+00 0.321E+02 -.191E+01 -.493E+00 -.243E+01 0.879E-04 -.378E-04 0.432E-04
0.488E+02 0.660E+00 -.200E+02 -.521E+02 -.112E+01 0.205E+02 0.317E+01 0.402E+00 -.443E+00 -.236E-04 0.211E-04 0.133E-04
-.112E+02 -.160E+02 -.465E+02 0.127E+02 0.169E+02 0.491E+02 -.151E+01 -.852E+00 -.264E+01 -.224E-04 0.548E-04 0.350E-04
0.270E+02 -.268E+02 0.231E+02 -.299E+02 0.278E+02 -.237E+02 0.293E+01 -.100E+01 0.551E+00 0.427E-04 0.907E-04 0.244E-04
-.260E+02 -.239E+02 0.304E+02 0.280E+02 0.249E+02 -.326E+02 -.191E+01 -.108E+01 0.221E+01 -.187E-04 0.862E-04 0.131E-04
-.239E+02 -.286E+02 -.246E+02 0.249E+02 0.296E+02 0.273E+02 -.943E+00 -.103E+01 -.269E+01 -.215E-04 0.780E-04 -.163E-04
-.502E+02 -.852E+02 -.141E+02 0.563E+02 0.921E+02 0.150E+02 -.565E+01 -.649E+01 -.808E+00 -.325E-03 -.251E-03 -.352E-04
-----------------------------------------------------------------------------------------------
-.168E+02 -.243E+02 -.309E+02 -.121E-12 0.426E-13 -.515E-13 0.168E+02 0.243E+02 0.309E+02 -.285E-03 0.108E-02 0.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67861 2.39667 4.80393 -0.041910 0.025305 0.047660
5.38082 4.77206 3.74049 0.007708 0.011120 -0.015144
3.28481 3.72853 6.68999 0.036218 0.003225 0.036520
2.75707 6.31279 5.99422 -0.355183 -0.431160 0.101675
3.29693 2.42617 5.69296 -0.017531 -0.070230 -0.013585
5.93251 3.34102 4.31868 -0.027847 0.002862 -0.022890
2.62629 5.15422 7.17344 -0.013077 0.065279 -0.126162
5.35139 6.41879 3.74929 -0.033397 0.005719 -0.031541
3.26931 1.19022 6.52485 0.019354 0.041980 -0.015539
2.12741 2.47473 4.77061 0.009466 0.018283 -0.001027
6.60608 2.61159 3.21721 0.044100 -0.010323 -0.022459
6.84433 3.58309 5.47496 -0.010797 0.022388 -0.020700
1.17498 4.95862 7.38105 -0.118849 -0.053293 0.054098
3.34104 5.56820 8.41192 0.008384 0.028612 -0.004998
3.96720 6.90416 3.48027 0.057995 -0.045124 -0.029924
6.27080 6.93370 2.69489 0.037103 0.006735 0.007757
5.79665 6.92990 5.08462 0.001397 0.018070 0.003045
3.39462 7.02074 6.10720 0.396864 0.360550 0.053212
-----------------------------------------------------------------------------------
total drift: 0.025377 0.009252 0.000856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3876542663 eV
energy without entropy= -90.4045694143 energy(sigma->0) = -90.39329265
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.215
3 1.235 2.978 0.005 4.217
4 1.245 2.952 0.011 4.207
5 0.671 0.956 0.307 1.934
6 0.671 0.958 0.308 1.937
7 0.674 0.962 0.299 1.935
8 0.686 0.977 0.204 1.867
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 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.75 1.14 26.06
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.638
User time (sec): 160.750
System time (sec): 0.888
Elapsed time (sec): 162.171
Maximum memory used (kb): 891288.
Average memory used (kb): N/A
Minor page faults: 166796
Major page faults: 0
Voluntary context switches: 4715