iterations/neb0_image03_iter42_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:25:45
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 0.233 0.480- 5 1.63 6 1.64
2 0.531 0.474 0.387- 6 1.63 8 1.67
3 0.333 0.376 0.660- 7 1.62 5 1.64
4 0.314 0.621 0.584- 18 0.99 7 1.63
5 0.332 0.240 0.568- 9 1.48 10 1.48 1 1.63 3 1.64
6 0.592 0.331 0.435- 11 1.47 12 1.48 2 1.63 1 1.64
7 0.274 0.520 0.706- 13 1.50 14 1.50 3 1.62 4 1.63
8 0.527 0.641 0.389- 15 1.48 16 1.51 17 1.52 2 1.67
9 0.328 0.122 0.657- 5 1.48
10 0.215 0.241 0.477- 5 1.48
11 0.661 0.260 0.326- 6 1.47
12 0.686 0.345 0.548- 6 1.48
13 0.125 0.514 0.719- 7 1.50
14 0.340 0.558 0.835- 7 1.50
15 0.389 0.696 0.380- 8 1.48
16 0.599 0.695 0.268- 8 1.51
17 0.583 0.688 0.522- 8 1.52
18 0.314 0.720 0.591- 4 0.99
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)
0.468493080 0.232666540 0.480163330
0.531253480 0.474229030 0.386532580
0.333116510 0.375514740 0.659979100
0.313741180 0.620988510 0.584162840
0.331574280 0.239774830 0.567854350
0.591792840 0.330688590 0.434928880
0.274340540 0.519963460 0.705589650
0.526625920 0.640985210 0.389085160
0.327914180 0.121636380 0.656855970
0.214718270 0.240608520 0.476795850
0.660519240 0.259769870 0.325906060
0.685709110 0.344789870 0.548229840
0.125411370 0.514287980 0.719409740
0.339902790 0.558386540 0.834721290
0.389094050 0.695913760 0.379667630
0.599090760 0.694843900 0.268378220
0.582987030 0.687908970 0.522048300
0.313801480 0.719561260 0.590749190
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)
0.46849308 0.23266654 0.48016333
0.53125348 0.47422903 0.38653258
0.33311651 0.37551474 0.65997910
0.31374118 0.62098851 0.58416284
0.33157428 0.23977483 0.56785435
0.59179284 0.33068859 0.43492888
0.27434054 0.51996346 0.70558965
0.52662592 0.64098521 0.38908516
0.32791418 0.12163638 0.65685597
0.21471827 0.24060852 0.47679585
0.66051924 0.25976987 0.32590606
0.68570911 0.34478987 0.54822984
0.12541137 0.51428798 0.71940974
0.33990279 0.55838654 0.83472129
0.38909405 0.69591376 0.37966763
0.59909076 0.69484390 0.26837822
0.58298703 0.68790897 0.52204830
0.31380148 0.71956126 0.59074919
position of ions in cartesian coordinates (Angst):
4.68493080 2.32666540 4.80163330
5.31253480 4.74229030 3.86532580
3.33116510 3.75514740 6.59979100
3.13741180 6.20988510 5.84162840
3.31574280 2.39774830 5.67854350
5.91792840 3.30688590 4.34928880
2.74340540 5.19963460 7.05589650
5.26625920 6.40985210 3.89085160
3.27914180 1.21636380 6.56855970
2.14718270 2.40608520 4.76795850
6.60519240 2.59769870 3.25906060
6.85709110 3.44789870 5.48229840
1.25411370 5.14287980 7.19409740
3.39902790 5.58386540 8.34721290
3.89094050 6.95913760 3.79667630
5.99090760 6.94843900 2.68378220
5.82987030 6.87908970 5.22048300
3.13801480 7.19561260 5.90749190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4054 (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) : 0.3690615E+03 (-0.1432532E+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 = 1003.33217025
-Hartree energ DENC = -2795.48684900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12438784
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00520566
eigenvalues EBANDS = -271.62781354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.06150787 eV
energy without entropy = 369.06671353 energy(sigma->0) = 369.06324309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3648321E+03 (-0.3516459E+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 = 1003.33217025
-Hartree energ DENC = -2795.48684900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12438784
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145424
eigenvalues EBANDS = -636.46652699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.22945433 eV
energy without entropy = 4.22800009 energy(sigma->0) = 4.22896958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9942961E+02 (-0.9909197E+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 = 1003.33217025
-Hartree energ DENC = -2795.48684900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12438784
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02790240
eigenvalues EBANDS = -735.92258667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.20015720 eV
energy without entropy = -95.22805960 energy(sigma->0) = -95.20945800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4797752E+01 (-0.4787206E+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 = 1003.33217025
-Hartree energ DENC = -2795.48684900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12438784
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04104399
eigenvalues EBANDS = -740.73347982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99790875 eV
energy without entropy = -100.03895274 energy(sigma->0) = -100.01159008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9335605E-01 (-0.9331624E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6750279 magnetization
Broyden mixing:
rms(total) = 0.22396E+01 rms(broyden)= 0.22385E+01
rms(prec ) = 0.27484E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2795.48684900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12438784
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04047596
eigenvalues EBANDS = -740.82626784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09126480 eV
energy without entropy = -100.13174076 energy(sigma->0) = -100.10475679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8614464E+01 (-0.3035684E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1198525 magnetization
Broyden mixing:
rms(total) = 0.11743E+01 rms(broyden)= 0.11739E+01
rms(prec ) = 0.13109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
1.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2898.81578779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.80387911
PAW double counting = 3131.26716370 -3069.69575398
entropy T*S EENTRO = 0.03095715
eigenvalues EBANDS = -634.03458065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47680102 eV
energy without entropy = -91.50775817 energy(sigma->0) = -91.48712007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8687524E+00 (-0.1813204E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0313072 magnetization
Broyden mixing:
rms(total) = 0.48168E+00 rms(broyden)= 0.48162E+00
rms(prec ) = 0.59085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
1.1315 1.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2926.35486382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94111552
PAW double counting = 4807.38173519 -4745.94475542
entropy T*S EENTRO = 0.02968045
eigenvalues EBANDS = -607.62828205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60804867 eV
energy without entropy = -90.63772912 energy(sigma->0) = -90.61794215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4013532E+00 (-0.5631169E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0524456 magnetization
Broyden mixing:
rms(total) = 0.16583E+00 rms(broyden)= 0.16582E+00
rms(prec ) = 0.23062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.2027 1.1054 1.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2942.11543919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19499335
PAW double counting = 5545.93353028 -5484.50672401
entropy T*S EENTRO = 0.02883173
eigenvalues EBANDS = -592.70920903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20669543 eV
energy without entropy = -90.23552716 energy(sigma->0) = -90.21630601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9331466E-01 (-0.1389838E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0567532 magnetization
Broyden mixing:
rms(total) = 0.43476E-01 rms(broyden)= 0.43450E-01
rms(prec ) = 0.90412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.3657 1.1147 1.1147 1.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2958.39323843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20872697
PAW double counting = 5855.99474578 -5794.61942505
entropy T*S EENTRO = 0.02934989
eigenvalues EBANDS = -577.30086138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11338077 eV
energy without entropy = -90.14273066 energy(sigma->0) = -90.12316407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7601067E-02 (-0.4754508E-02)
number of electron 49.9999971 magnetization
augmentation part 2.0455951 magnetization
Broyden mixing:
rms(total) = 0.33410E-01 rms(broyden)= 0.33392E-01
rms(prec ) = 0.58269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
2.2989 2.2989 0.9178 1.1357 1.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2967.54109174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57823865
PAW double counting = 5890.29720435 -5828.93633715
entropy T*S EENTRO = 0.03034135
eigenvalues EBANDS = -568.50145661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10577970 eV
energy without entropy = -90.13612105 energy(sigma->0) = -90.11589348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3944484E-02 (-0.8658978E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0496215 magnetization
Broyden mixing:
rms(total) = 0.11641E-01 rms(broyden)= 0.11634E-01
rms(prec ) = 0.32318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.6223 2.2991 1.0131 1.0131 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2968.93355476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52465328
PAW double counting = 5831.41734437 -5770.01698739
entropy T*S EENTRO = 0.03080092
eigenvalues EBANDS = -567.09930204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10972419 eV
energy without entropy = -90.14052511 energy(sigma->0) = -90.11999116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2390915E-02 (-0.4138508E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0517092 magnetization
Broyden mixing:
rms(total) = 0.12030E-01 rms(broyden)= 0.12026E-01
rms(prec ) = 0.23842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.8246 2.6077 1.1808 1.1808 0.9804 1.0390 1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2971.40088618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59521863
PAW double counting = 5832.36808716 -5770.95840040
entropy T*S EENTRO = 0.03105291
eigenvalues EBANDS = -564.71450867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11211510 eV
energy without entropy = -90.14316801 energy(sigma->0) = -90.12246607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.3526017E-02 (-0.1326075E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0503139 magnetization
Broyden mixing:
rms(total) = 0.69299E-02 rms(broyden)= 0.69259E-02
rms(prec ) = 0.14250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
3.8674 2.3695 2.3695 0.9433 1.1073 1.1073 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2972.88070835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60889482
PAW double counting = 5823.44697265 -5762.03323366
entropy T*S EENTRO = 0.03157440
eigenvalues EBANDS = -563.25646242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11564112 eV
energy without entropy = -90.14721552 energy(sigma->0) = -90.12616592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3646249E-02 (-0.1041535E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0491161 magnetization
Broyden mixing:
rms(total) = 0.50735E-02 rms(broyden)= 0.50710E-02
rms(prec ) = 0.85077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
4.4778 2.5178 2.3693 1.1723 1.1723 1.0512 0.9017 0.9510 0.9510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.36212347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64811754
PAW double counting = 5835.59879827 -5774.18547018
entropy T*S EENTRO = 0.03207548
eigenvalues EBANDS = -561.81800644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11928737 eV
energy without entropy = -90.15136285 energy(sigma->0) = -90.12997919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2454403E-02 (-0.2585469E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0492446 magnetization
Broyden mixing:
rms(total) = 0.26438E-02 rms(broyden)= 0.26427E-02
rms(prec ) = 0.48891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8713
5.6422 2.7582 2.0704 2.0704 1.0008 1.0008 1.1355 1.1355 0.9947 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.52049083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63837278
PAW double counting = 5828.97828559 -5767.56530603
entropy T*S EENTRO = 0.03231063
eigenvalues EBANDS = -561.65223536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12174177 eV
energy without entropy = -90.15405240 energy(sigma->0) = -90.13251198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1683488E-02 (-0.3708988E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0502716 magnetization
Broyden mixing:
rms(total) = 0.29657E-02 rms(broyden)= 0.29636E-02
rms(prec ) = 0.41928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8231
5.9571 2.8310 2.3684 1.7833 1.0161 1.0161 0.9188 1.0536 1.0536 1.0280
1.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.48587966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62596314
PAW double counting = 5825.80296352 -5764.38817715
entropy T*S EENTRO = 0.03260319
eigenvalues EBANDS = -561.67821974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12342526 eV
energy without entropy = -90.15602845 energy(sigma->0) = -90.13429299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4087492E-03 (-0.1067965E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0495992 magnetization
Broyden mixing:
rms(total) = 0.14965E-02 rms(broyden)= 0.14952E-02
rms(prec ) = 0.22413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
6.3066 3.0725 2.2076 2.2076 1.5289 1.0421 1.0421 1.1056 1.1056 1.1585
0.9488 0.7514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.60097325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63182115
PAW double counting = 5829.69020609 -5768.27695363
entropy T*S EENTRO = 0.03282111
eigenvalues EBANDS = -561.56807693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12383401 eV
energy without entropy = -90.15665512 energy(sigma->0) = -90.13477438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4872681E-03 (-0.1206294E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0497183 magnetization
Broyden mixing:
rms(total) = 0.15922E-02 rms(broyden)= 0.15901E-02
rms(prec ) = 0.21825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9156
7.0509 3.7276 2.6098 2.2179 1.4454 1.0291 1.0291 1.0962 1.0962 0.9325
0.9325 0.9133 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.52683534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62697386
PAW double counting = 5829.99129140 -5768.57719611
entropy T*S EENTRO = 0.03309718
eigenvalues EBANDS = -561.63897372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12432128 eV
energy without entropy = -90.15741846 energy(sigma->0) = -90.13535367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.8505000E-04 (-0.1752537E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0497758 magnetization
Broyden mixing:
rms(total) = 0.79995E-03 rms(broyden)= 0.79940E-03
rms(prec ) = 0.12294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9254
7.4808 4.0295 2.5992 2.2862 1.6148 1.1258 1.1258 0.9925 0.9925 1.0871
1.0871 0.9315 0.9315 0.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.53220826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62708275
PAW double counting = 5830.20092508 -5768.78700395
entropy T*S EENTRO = 0.03317260
eigenvalues EBANDS = -561.63369599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12440633 eV
energy without entropy = -90.15757893 energy(sigma->0) = -90.13546386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.6487937E-04 (-0.3535100E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0498235 magnetization
Broyden mixing:
rms(total) = 0.75300E-03 rms(broyden)= 0.75181E-03
rms(prec ) = 0.11323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9294
7.7895 4.3675 2.5278 2.5278 1.7205 0.9730 0.9730 0.9933 0.9933 1.1406
1.1406 1.2120 0.9512 0.9194 0.7110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.52438814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62670866
PAW double counting = 5830.15222006 -5768.73832721
entropy T*S EENTRO = 0.03328428
eigenvalues EBANDS = -561.64129031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12447121 eV
energy without entropy = -90.15775549 energy(sigma->0) = -90.13556597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.5036680E-04 (-0.5293739E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0497353 magnetization
Broyden mixing:
rms(total) = 0.37473E-03 rms(broyden)= 0.37346E-03
rms(prec ) = 0.72959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
8.3394 4.7344 2.7284 2.6291 1.8001 1.8001 1.0198 1.0198 0.9952 0.9952
1.1161 1.1161 0.9337 0.9136 0.9136 0.7214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.51820729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62689114
PAW double counting = 5830.33419971 -5768.92045686
entropy T*S EENTRO = 0.03346157
eigenvalues EBANDS = -561.64773128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12452157 eV
energy without entropy = -90.15798314 energy(sigma->0) = -90.13567543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1421886E-04 (-0.1252165E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0496987 magnetization
Broyden mixing:
rms(total) = 0.41608E-03 rms(broyden)= 0.41443E-03
rms(prec ) = 0.70866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9978
8.6540 5.2281 2.9921 2.5175 2.1460 0.9581 0.9581 1.3503 1.3503 1.0154
1.0154 1.1211 1.1211 0.9702 0.9702 0.8670 0.7271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.51364544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62685264
PAW double counting = 5830.26511922 -5768.85133128
entropy T*S EENTRO = 0.03362281
eigenvalues EBANDS = -561.65247520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12453579 eV
energy without entropy = -90.15815861 energy(sigma->0) = -90.13574340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1664406E-05 (-0.1509517E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0496987 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33217025
-Hartree energ DENC = -2974.51356027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62704027
PAW double counting = 5830.33429341 -5768.92044419
entropy T*S EENTRO = 0.03380727
eigenvalues EBANDS = -561.65299540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12453746 eV
energy without entropy = -90.15834472 energy(sigma->0) = -90.13580654
--------------------------------------------------------------------------------------------------------
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 -79.6515 2 -79.5475 3 -79.7325 4 -79.7501 5 -93.1125
6 -92.9759 7 -92.9649 8 -92.5927 9 -39.7693 10 -39.7455
11 -39.6072 12 -39.6255 13 -39.4506 14 -39.5088 15 -39.3154
16 -39.3776 17 -39.4547 18 -43.9495
E-fermi : -5.7168 XC(G=0): -2.6243 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3531 2.00000
2 -24.0313 2.00000
3 -23.6137 2.00000
4 -23.3009 2.00000
5 -14.1174 2.00000
6 -13.4108 2.00000
7 -12.6009 2.00000
8 -11.5097 2.00000
9 -10.4224 2.00000
10 -10.0289 2.00000
11 -9.4809 2.00000
12 -9.3623 2.00000
13 -8.8468 2.00000
14 -8.6929 2.00000
15 -8.4455 2.00000
16 -8.1498 2.00000
17 -7.8504 2.00000
18 -7.3493 2.00000
19 -7.1715 2.00000
20 -7.0417 2.00000
21 -6.8241 2.00000
22 -6.2884 2.00040
23 -6.0716 2.03091
24 -5.9957 2.06394
25 -5.8501 1.89526
26 -0.0455 0.00000
27 0.1713 0.00000
28 0.4738 0.00000
29 0.6428 0.00000
30 0.8942 0.00000
31 1.2218 0.00000
32 1.3649 0.00000
33 1.4436 0.00000
34 1.5908 0.00000
35 1.7872 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3536 2.00000
2 -24.0318 2.00000
3 -23.6142 2.00000
4 -23.3014 2.00000
5 -14.1177 2.00000
6 -13.4112 2.00000
7 -12.6013 2.00000
8 -11.5103 2.00000
9 -10.4213 2.00000
10 -10.0298 2.00000
11 -9.4826 2.00000
12 -9.3631 2.00000
13 -8.8465 2.00000
14 -8.6925 2.00000
15 -8.4458 2.00000
16 -8.1504 2.00000
17 -7.8512 2.00000
18 -7.3502 2.00000
19 -7.1728 2.00000
20 -7.0441 2.00000
21 -6.8252 2.00000
22 -6.2894 2.00039
23 -6.0692 2.03187
24 -5.9931 2.06487
25 -5.8567 1.91948
26 0.0405 0.00000
27 0.2543 0.00000
28 0.4613 0.00000
29 0.6660 0.00000
30 0.7801 0.00000
31 1.0395 0.00000
32 1.3333 0.00000
33 1.3667 0.00000
34 1.6768 0.00000
35 1.8884 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3536 2.00000
2 -24.0318 2.00000
3 -23.6142 2.00000
4 -23.3014 2.00000
5 -14.1167 2.00000
6 -13.4112 2.00000
7 -12.6038 2.00000
8 -11.5102 2.00000
9 -10.4176 2.00000
10 -10.0293 2.00000
11 -9.4808 2.00000
12 -9.3699 2.00000
13 -8.8457 2.00000
14 -8.6947 2.00000
15 -8.4470 2.00000
16 -8.1512 2.00000
17 -7.8517 2.00000
18 -7.3484 2.00000
19 -7.1681 2.00000
20 -7.0404 2.00000
21 -6.8232 2.00000
22 -6.2915 2.00037
23 -6.0733 2.03020
24 -5.9944 2.06440
25 -5.8471 1.88357
26 -0.0767 0.00000
27 0.2269 0.00000
28 0.4131 0.00000
29 0.6569 0.00000
30 0.9894 0.00000
31 1.0640 0.00000
32 1.1494 0.00000
33 1.5488 0.00000
34 1.6298 0.00000
35 1.6521 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3537 2.00000
2 -24.0317 2.00000
3 -23.6143 2.00000
4 -23.3013 2.00000
5 -14.1178 2.00000
6 -13.4110 2.00000
7 -12.6013 2.00000
8 -11.5103 2.00000
9 -10.4222 2.00000
10 -10.0296 2.00000
11 -9.4818 2.00000
12 -9.3622 2.00000
13 -8.8473 2.00000
14 -8.6935 2.00000
15 -8.4456 2.00000
16 -8.1499 2.00000
17 -7.8526 2.00000
18 -7.3500 2.00000
19 -7.1725 2.00000
20 -7.0427 2.00000
21 -6.8234 2.00000
22 -6.2893 2.00039
23 -6.0722 2.03066
24 -5.9959 2.06386
25 -5.8521 1.90288
26 0.0241 0.00000
27 0.2411 0.00000
28 0.4604 0.00000
29 0.6464 0.00000
30 0.7779 0.00000
31 1.1785 0.00000
32 1.3233 0.00000
33 1.4438 0.00000
34 1.5520 0.00000
35 1.7352 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3536 2.00000
2 -24.0319 2.00000
3 -23.6141 2.00000
4 -23.3014 2.00000
5 -14.1167 2.00000
6 -13.4113 2.00000
7 -12.6037 2.00000
8 -11.5102 2.00000
9 -10.4161 2.00000
10 -10.0296 2.00000
11 -9.4821 2.00000
12 -9.3702 2.00000
13 -8.8449 2.00000
14 -8.6939 2.00000
15 -8.4467 2.00000
16 -8.1513 2.00000
17 -7.8520 2.00000
18 -7.3482 2.00000
19 -7.1685 2.00000
20 -7.0419 2.00000
21 -6.8239 2.00000
22 -6.2918 2.00037
23 -6.0703 2.03141
24 -5.9911 2.06551
25 -5.8531 1.90647
26 -0.0281 0.00000
27 0.3131 0.00000
28 0.5067 0.00000
29 0.5779 0.00000
30 0.8387 0.00000
31 1.1194 0.00000
32 1.2541 0.00000
33 1.3304 0.00000
34 1.5099 0.00000
35 1.6669 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3536 2.00000
2 -24.0317 2.00000
3 -23.6143 2.00000
4 -23.3014 2.00000
5 -14.1167 2.00000
6 -13.4111 2.00000
7 -12.6039 2.00000
8 -11.5103 2.00000
9 -10.4170 2.00000
10 -10.0296 2.00000
11 -9.4814 2.00000
12 -9.3694 2.00000
13 -8.8456 2.00000
14 -8.6949 2.00000
15 -8.4464 2.00000
16 -8.1508 2.00000
17 -7.8531 2.00000
18 -7.3484 2.00000
19 -7.1682 2.00000
20 -7.0406 2.00000
21 -6.8219 2.00000
22 -6.2918 2.00037
23 -6.0737 2.03008
24 -5.9938 2.06462
25 -5.8484 1.88874
26 -0.0244 0.00000
27 0.2587 0.00000
28 0.4233 0.00000
29 0.6986 0.00000
30 0.8882 0.00000
31 1.0519 0.00000
32 1.2539 0.00000
33 1.4476 0.00000
34 1.4724 0.00000
35 1.7023 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3535 2.00000
2 -24.0318 2.00000
3 -23.6141 2.00000
4 -23.3014 2.00000
5 -14.1177 2.00000
6 -13.4111 2.00000
7 -12.6013 2.00000
8 -11.5104 2.00000
9 -10.4208 2.00000
10 -10.0300 2.00000
11 -9.4830 2.00000
12 -9.3626 2.00000
13 -8.8464 2.00000
14 -8.6926 2.00000
15 -8.4455 2.00000
16 -8.1500 2.00000
17 -7.8528 2.00000
18 -7.3500 2.00000
19 -7.1728 2.00000
20 -7.0441 2.00000
21 -6.8240 2.00000
22 -6.2894 2.00039
23 -6.0692 2.03187
24 -5.9924 2.06509
25 -5.8582 1.92459
26 0.0745 0.00000
27 0.2875 0.00000
28 0.5552 0.00000
29 0.6409 0.00000
30 0.8705 0.00000
31 0.9876 0.00000
32 1.2315 0.00000
33 1.3525 0.00000
34 1.5725 0.00000
35 1.7066 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3531 2.00000
2 -24.0314 2.00000
3 -23.6137 2.00000
4 -23.3010 2.00000
5 -14.1165 2.00000
6 -13.4109 2.00000
7 -12.6035 2.00000
8 -11.5099 2.00000
9 -10.4154 2.00000
10 -10.0296 2.00000
11 -9.4823 2.00000
12 -9.3695 2.00000
13 -8.8445 2.00000
14 -8.6936 2.00000
15 -8.4459 2.00000
16 -8.1505 2.00000
17 -7.8530 2.00000
18 -7.3475 2.00000
19 -7.1679 2.00000
20 -7.0414 2.00000
21 -6.8221 2.00000
22 -6.2914 2.00037
23 -6.0700 2.03154
24 -5.9902 2.06582
25 -5.8539 1.90928
26 0.0123 0.00000
27 0.3210 0.00000
28 0.5011 0.00000
29 0.6042 0.00000
30 0.9516 0.00000
31 1.1425 0.00000
32 1.2271 0.00000
33 1.3593 0.00000
34 1.4711 0.00000
35 1.6854 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
13.671 -16.750 -0.049 -0.022 0.009 0.062 0.027 -0.011
-16.750 20.553 0.063 0.028 -0.011 -0.079 -0.035 0.014
-0.049 0.063 -10.245 0.013 -0.038 12.655 -0.018 0.051
-0.022 0.028 0.013 -10.244 0.061 -0.018 12.653 -0.082
0.009 -0.011 -0.038 0.061 -10.331 0.051 -0.082 12.770
0.062 -0.079 12.655 -0.018 0.051 -15.549 0.024 -0.069
0.027 -0.035 -0.018 12.653 -0.082 0.024 -15.547 0.110
-0.011 0.014 0.051 -0.082 12.770 -0.069 0.110 -15.704
total augmentation occupancy for first ion, spin component: 1
3.025 0.580 0.175 0.076 -0.031 0.071 0.031 -0.013
0.580 0.143 0.159 0.070 -0.028 0.032 0.014 -0.006
0.175 0.159 2.291 -0.026 0.075 0.292 -0.018 0.052
0.076 0.070 -0.026 2.297 -0.129 -0.018 0.290 -0.085
-0.031 -0.028 0.075 -0.129 2.461 0.052 -0.085 0.407
0.071 0.032 0.292 -0.018 0.052 0.042 -0.005 0.015
0.031 0.014 -0.018 0.290 -0.085 -0.005 0.043 -0.024
-0.013 -0.006 0.052 -0.085 0.407 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 -66.63567 1199.31895 -129.35320 -76.39318 -61.48321 -658.40798
Hartree 720.48269 1561.52971 692.49545 -56.52170 -39.64153 -471.06544
E(xc) -204.66210 -203.43897 -204.63263 0.00779 -0.02035 -0.39928
Local -1248.40023 -3295.96984 -1159.52209 131.66949 101.08180 1116.60621
n-local 16.92158 16.55593 16.32325 -1.07288 -0.67587 -0.14882
augment 8.12258 5.56111 8.22527 0.14351 0.02676 0.46756
Kinetic 765.27239 705.43738 767.67121 2.98001 -0.05236 11.25266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3656931 -3.4726657 -1.2596865 0.8130454 -0.7647536 -1.6951149
in kB -2.1880825 -5.5638262 -2.0182411 1.3026430 -1.2252708 -2.7158746
external PRESSURE = -3.2567166 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.200E+03 0.635E+02 0.460E+02 -.220E+03 -.724E+02 -.358E+01 0.199E+02 0.882E+01 0.219E-03 -.848E-03 0.181E-02
-.513E+02 -.444E+02 0.141E+03 0.397E+02 0.418E+02 -.152E+03 0.116E+02 0.313E+01 0.100E+02 0.295E-02 -.101E-01 0.253E-02
0.332E+02 0.620E+02 -.151E+03 -.206E+02 -.647E+02 0.160E+03 -.127E+02 0.224E+01 -.873E+01 -.745E-03 -.410E-02 0.838E-03
0.667E+02 -.140E+03 0.296E+02 -.589E+02 0.121E+03 -.578E+02 -.767E+01 0.197E+02 0.279E+02 -.275E-02 -.395E-02 0.778E-02
0.120E+03 0.141E+03 -.143E+02 -.122E+03 -.144E+03 0.137E+02 0.193E+01 0.238E+01 0.742E+00 0.190E-03 -.591E-03 0.496E-03
-.172E+03 0.592E+02 0.342E+02 0.176E+03 -.606E+02 -.339E+02 -.374E+01 0.145E+01 -.331E+00 0.936E-03 -.401E-02 0.176E-02
0.101E+03 -.517E+02 -.159E+03 -.103E+03 0.534E+02 0.161E+03 0.125E+01 -.179E+01 -.122E+01 -.989E-03 -.257E-02 0.120E-02
-.469E+02 -.142E+03 0.565E+02 0.460E+02 0.147E+03 -.567E+02 0.953E+00 -.504E+01 0.342E+00 0.241E-02 -.234E-02 0.200E-02
0.107E+02 0.422E+02 -.287E+02 -.108E+02 -.449E+02 0.308E+02 0.700E-01 0.255E+01 -.194E+01 -.202E-04 0.578E-03 -.132E-03
0.458E+02 0.160E+02 0.268E+02 -.484E+02 -.159E+02 -.289E+02 0.252E+01 -.151E-01 0.198E+01 0.144E-03 -.931E-04 0.478E-03
-.338E+02 0.253E+02 0.361E+02 0.355E+02 -.269E+02 -.388E+02 -.153E+01 0.161E+01 0.240E+01 -.281E-04 -.148E-03 0.497E-03
-.455E+02 0.371E+01 -.290E+02 0.477E+02 -.325E+01 0.317E+02 -.205E+01 -.261E+00 -.245E+01 -.256E-04 -.601E-03 0.425E-04
0.498E+02 -.410E+01 -.179E+02 -.528E+02 0.394E+01 0.182E+02 0.309E+01 0.989E-01 -.268E+00 0.120E-04 -.527E-03 0.727E-04
-.883E+01 -.160E+02 -.482E+02 0.101E+02 0.167E+02 0.508E+02 -.137E+01 -.778E+00 -.268E+01 -.165E-03 -.488E-03 -.205E-03
0.253E+02 -.310E+02 0.256E+02 -.282E+02 0.321E+02 -.261E+02 0.295E+01 -.114E+01 0.148E+00 -.874E-03 0.222E-03 0.301E-03
-.218E+02 -.241E+02 0.341E+02 0.233E+02 0.250E+02 -.363E+02 -.138E+01 -.110E+01 0.244E+01 0.613E-03 0.347E-04 -.668E-03
-.294E+02 -.286E+02 -.244E+02 0.305E+02 0.294E+02 0.265E+02 -.103E+01 -.881E+00 -.261E+01 0.461E-03 -.934E-04 0.115E-02
0.970E+01 -.103E+03 -.884E+01 -.969E+01 0.110E+03 0.918E+01 -.841E-01 -.779E+01 -.273E+00 -.430E-03 0.160E-03 0.108E-02
-----------------------------------------------------------------------------------------------
0.107E+02 -.342E+02 -.344E+02 0.409E-13 0.426E-13 -.101E-12 -.107E+02 0.343E+02 0.343E+02 0.191E-02 -.295E-01 0.210E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68493 2.32667 4.80163 0.069971 -0.227960 -0.088108
5.31253 4.74229 3.86533 0.055856 0.515850 -0.150035
3.33117 3.75515 6.59979 0.001296 -0.460795 0.041076
3.13741 6.20989 5.84163 0.072277 1.348741 -0.260730
3.31574 2.39775 5.67854 -0.149264 0.160089 0.187263
5.91793 3.30689 4.34929 -0.038039 0.032020 -0.056552
2.74341 5.19963 7.05590 -0.392279 -0.021793 0.751344
5.26626 6.40985 3.89085 0.052106 -0.028761 0.128881
3.27914 1.21636 6.56856 -0.002916 -0.126856 0.114939
2.14718 2.40609 4.76796 -0.136292 0.024512 -0.090895
6.60519 2.59770 3.25906 0.089129 -0.002766 -0.346380
6.85709 3.44790 5.48230 0.096057 0.198629 0.235417
1.25411 5.14288 7.19410 0.089373 -0.066888 0.059326
3.39903 5.58387 8.34721 -0.078713 -0.034139 -0.108342
3.89094 6.95914 3.79668 0.060430 -0.106445 -0.311122
5.99091 6.94844 2.68378 0.178737 -0.185059 0.314020
5.82987 6.87909 5.22048 0.102237 -0.037599 -0.487778
3.13801 7.19561 5.90749 -0.069966 -0.980780 0.067679
-----------------------------------------------------------------------------------
total drift: -0.003305 0.002790 -0.005190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1245374557 eV
energy without entropy= -90.1583447221 energy(sigma->0) = -90.13580654
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.979 0.006 4.223
2 1.231 2.973 0.004 4.209
3 1.233 2.988 0.005 4.226
4 1.244 2.957 0.010 4.211
5 0.673 0.969 0.316 1.959
6 0.673 0.971 0.316 1.960
7 0.673 0.976 0.319 1.968
8 0.683 0.956 0.194 1.833
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.148
18 0.147 0.005 0.000 0.153
--------------------------------------------------
tot 9.16 15.78 1.17 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.001
User time (sec): 162.690
System time (sec): 1.312
Elapsed time (sec): 164.338
Maximum memory used (kb): 885508.
Average memory used (kb): N/A
Minor page faults: 163622
Major page faults: 0
Voluntary context switches: 4802