./iterations/neb0_image06_iter285_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 09:48:28
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 0.259 0.487- 6 1.64 5 1.65
2 0.588 0.494 0.542- 6 1.65 8 1.66
3 0.243 0.354 0.630- 7 1.65 5 1.65
4 0.331 0.573 0.521- 7 1.63 8 1.76
5 0.322 0.228 0.557- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.608 0.344 0.474- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.271 0.513 0.660- 14 1.48 13 1.49 4 1.63 3 1.65
8 0.495 0.611 0.470- 16 1.47 17 1.52 2 1.66 4 1.76
9 0.343 0.130 0.666- 5 1.48
10 0.240 0.172 0.446- 5 1.49
11 0.636 0.365 0.330- 6 1.49
12 0.717 0.275 0.547- 6 1.49
13 0.145 0.572 0.716- 7 1.49
14 0.378 0.544 0.757- 7 1.48
15 0.409 0.776 0.480-
16 0.473 0.602 0.324- 8 1.47
17 0.598 0.722 0.470- 8 1.52
18 0.344 0.738 0.453-
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)
0.468012560 0.259207330 0.486649200
0.588208290 0.493692210 0.541977470
0.243226920 0.353520250 0.630206740
0.331429550 0.572822560 0.521374690
0.321730580 0.227978500 0.557126370
0.607674150 0.344077610 0.474299550
0.270579950 0.513165710 0.660430670
0.494904400 0.610815810 0.469637240
0.342992360 0.129923130 0.665947290
0.240251930 0.172472360 0.445616040
0.636200720 0.365054400 0.329698470
0.717488130 0.275202250 0.547246210
0.145427900 0.572256740 0.716312620
0.377720860 0.544130170 0.757164590
0.409320700 0.775959640 0.480324700
0.473460860 0.601509710 0.324322130
0.597649290 0.722435600 0.469810440
0.343806960 0.738294240 0.452913980
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)
0.46801256 0.25920733 0.48664920
0.58820829 0.49369221 0.54197747
0.24322692 0.35352025 0.63020674
0.33142955 0.57282256 0.52137469
0.32173058 0.22797850 0.55712637
0.60767415 0.34407761 0.47429955
0.27057995 0.51316571 0.66043067
0.49490440 0.61081581 0.46963724
0.34299236 0.12992313 0.66594729
0.24025193 0.17247236 0.44561604
0.63620072 0.36505440 0.32969847
0.71748813 0.27520225 0.54724621
0.14542790 0.57225674 0.71631262
0.37772086 0.54413017 0.75716459
0.40932070 0.77595964 0.48032470
0.47346086 0.60150971 0.32432213
0.59764929 0.72243560 0.46981044
0.34380696 0.73829424 0.45291398
position of ions in cartesian coordinates (Angst):
4.68012560 2.59207330 4.86649200
5.88208290 4.93692210 5.41977470
2.43226920 3.53520250 6.30206740
3.31429550 5.72822560 5.21374690
3.21730580 2.27978500 5.57126370
6.07674150 3.44077610 4.74299550
2.70579950 5.13165710 6.60430670
4.94904400 6.10815810 4.69637240
3.42992360 1.29923130 6.65947290
2.40251930 1.72472360 4.45616040
6.36200720 3.65054400 3.29698470
7.17488130 2.75202250 5.47246210
1.45427900 5.72256740 7.16312620
3.77720860 5.44130170 7.57164590
4.09320700 7.75959640 4.80324700
4.73460860 6.01509710 3.24322130
5.97649290 7.22435600 4.69810440
3.43806960 7.38294240 4.52913980
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4056 (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) : 0.3752360E+03 (-0.1432740E+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 = 1190.97563282
-Hartree energ DENC = -2982.52444502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.79455094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00262012
eigenvalues EBANDS = -266.73715457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.23602226 eV
energy without entropy = 375.23340215 energy(sigma->0) = 375.23514889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3691138E+03 (-0.3566093E+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 = 1190.97563282
-Hartree energ DENC = -2982.52444502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.79455094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144991
eigenvalues EBANDS = -635.84982946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.12217716 eV
energy without entropy = 6.12072726 energy(sigma->0) = 6.12169386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1005296E+03 (-0.1001207E+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 = 1190.97563282
-Hartree energ DENC = -2982.52444502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.79455094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02742548
eigenvalues EBANDS = -736.40540593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.40742373 eV
energy without entropy = -94.43484921 energy(sigma->0) = -94.41656556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4681268E+01 (-0.4663397E+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 = 1190.97563282
-Hartree energ DENC = -2982.52444502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.79455094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02511813
eigenvalues EBANDS = -741.08436640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.08869155 eV
energy without entropy = -99.11380968 energy(sigma->0) = -99.09706426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9402757E-01 (-0.9397039E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6648892 magnetization
Broyden mixing:
rms(total) = 0.22270E+01 rms(broyden)= 0.22262E+01
rms(prec ) = 0.27295E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -2982.52444502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.79455094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02514518
eigenvalues EBANDS = -741.17842102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.18271912 eV
energy without entropy = -99.20786430 energy(sigma->0) = -99.19110085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8406880E+01 (-0.2968888E+01)
number of electron 50.0000013 magnetization
augmentation part 2.0877927 magnetization
Broyden mixing:
rms(total) = 0.11616E+01 rms(broyden)= 0.11612E+01
rms(prec ) = 0.12952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
1.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3083.27386447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.39604910
PAW double counting = 3111.34588091 -3049.66071492
entropy T*S EENTRO = 0.01582269
eigenvalues EBANDS = -637.20979600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77583867 eV
energy without entropy = -90.79166136 energy(sigma->0) = -90.78111290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8376394E+00 (-0.1655821E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0083443 magnetization
Broyden mixing:
rms(total) = 0.48156E+00 rms(broyden)= 0.48150E+00
rms(prec ) = 0.58843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.1080 1.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3108.95642143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.38927343
PAW double counting = 4728.68753847 -4667.07536911
entropy T*S EENTRO = 0.01636688
eigenvalues EBANDS = -612.61037147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93819922 eV
energy without entropy = -89.95456610 energy(sigma->0) = -89.94365485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3894071E+00 (-0.5908698E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0316597 magnetization
Broyden mixing:
rms(total) = 0.15744E+00 rms(broyden)= 0.15743E+00
rms(prec ) = 0.22043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.1825 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3125.66731656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66051280
PAW double counting = 5497.90765459 -5436.28786038
entropy T*S EENTRO = 0.01691858
eigenvalues EBANDS = -596.78948516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54879212 eV
energy without entropy = -89.56571069 energy(sigma->0) = -89.55443164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8605678E-01 (-0.1223130E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0317978 magnetization
Broyden mixing:
rms(total) = 0.43562E-01 rms(broyden)= 0.43542E-01
rms(prec ) = 0.88927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.3885 1.0835 1.0835 1.5737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3142.03929772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62816067
PAW double counting = 5780.18955882 -5718.62247024
entropy T*S EENTRO = 0.01686282
eigenvalues EBANDS = -581.24633370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46273534 eV
energy without entropy = -89.47959815 energy(sigma->0) = -89.46835628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1015369E-01 (-0.4293821E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0217618 magnetization
Broyden mixing:
rms(total) = 0.30938E-01 rms(broyden)= 0.30926E-01
rms(prec ) = 0.56028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
2.5133 2.5133 0.9603 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3151.43148876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99108488
PAW double counting = 5799.24655836 -5737.69112822
entropy T*S EENTRO = 0.01673484
eigenvalues EBANDS = -572.19512677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45258165 eV
energy without entropy = -89.46931649 energy(sigma->0) = -89.45815993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4092007E-02 (-0.1193412E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0291808 magnetization
Broyden mixing:
rms(total) = 0.16809E-01 rms(broyden)= 0.16799E-01
rms(prec ) = 0.32715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
2.6923 2.1680 1.0024 1.2123 1.1446 1.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3153.57586097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93204260
PAW double counting = 5711.95586888 -5650.35537019
entropy T*S EENTRO = 0.01693220
eigenvalues EBANDS = -570.04107019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45667366 eV
energy without entropy = -89.47360585 energy(sigma->0) = -89.46231772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1336830E-02 (-0.2812041E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0268953 magnetization
Broyden mixing:
rms(total) = 0.95725E-02 rms(broyden)= 0.95707E-02
rms(prec ) = 0.21953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6645
3.1152 2.4804 1.8033 1.1251 1.1251 0.9346 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3156.02106822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03050881
PAW double counting = 5736.63887262 -5675.04363493
entropy T*S EENTRO = 0.01694242
eigenvalues EBANDS = -567.69041521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45801049 eV
energy without entropy = -89.47495290 energy(sigma->0) = -89.46365796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4688683E-02 (-0.2612363E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0262999 magnetization
Broyden mixing:
rms(total) = 0.75292E-02 rms(broyden)= 0.75248E-02
rms(prec ) = 0.13092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
3.2784 2.3602 2.3602 0.9461 1.1445 1.1445 1.0270 1.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3158.05469505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04433010
PAW double counting = 5728.16472242 -5666.55920848
entropy T*S EENTRO = 0.01700708
eigenvalues EBANDS = -565.68563926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46269917 eV
energy without entropy = -89.47970625 energy(sigma->0) = -89.46836820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2164508E-02 (-0.6230052E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0270093 magnetization
Broyden mixing:
rms(total) = 0.38741E-02 rms(broyden)= 0.38722E-02
rms(prec ) = 0.80977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
4.9123 2.5841 2.2909 0.9213 1.1090 1.1903 1.1903 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3158.59194191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05199983
PAW double counting = 5730.65239512 -5669.04722525
entropy T*S EENTRO = 0.01701996
eigenvalues EBANDS = -565.15789545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46486368 eV
energy without entropy = -89.48188364 energy(sigma->0) = -89.47053700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3115326E-02 (-0.7098912E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0257886 magnetization
Broyden mixing:
rms(total) = 0.35350E-02 rms(broyden)= 0.35323E-02
rms(prec ) = 0.55843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8418
5.6078 2.7587 2.1208 1.7457 1.1237 1.1237 0.9381 0.9381 1.0310 1.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3159.21269298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05823057
PAW double counting = 5734.34078210 -5672.73881174
entropy T*S EENTRO = 0.01700542
eigenvalues EBANDS = -564.54327640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46797901 eV
energy without entropy = -89.48498443 energy(sigma->0) = -89.47364748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1630818E-02 (-0.2400401E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0263535 magnetization
Broyden mixing:
rms(total) = 0.10781E-02 rms(broyden)= 0.10765E-02
rms(prec ) = 0.23904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
6.4672 3.0631 2.5433 1.8647 1.0743 1.0743 1.1453 1.1453 1.1817 0.9289
0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3159.15291920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04653222
PAW double counting = 5732.70166367 -5671.09789080
entropy T*S EENTRO = 0.01701875
eigenvalues EBANDS = -564.59479847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46960982 eV
energy without entropy = -89.48662857 energy(sigma->0) = -89.47528274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1036649E-02 (-0.1718444E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0263703 magnetization
Broyden mixing:
rms(total) = 0.19549E-02 rms(broyden)= 0.19541E-02
rms(prec ) = 0.25688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9488
6.9036 3.3908 2.5409 2.0684 1.4449 1.0238 1.0238 1.1134 1.1134 0.9205
0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3159.20890938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04725149
PAW double counting = 5734.56495464 -5672.96156386
entropy T*S EENTRO = 0.01701324
eigenvalues EBANDS = -564.54017662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47064647 eV
energy without entropy = -89.48765971 energy(sigma->0) = -89.47631755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2609818E-03 (-0.2454693E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0263605 magnetization
Broyden mixing:
rms(total) = 0.96564E-03 rms(broyden)= 0.96542E-03
rms(prec ) = 0.12943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9779
7.2649 3.8090 2.6210 2.0719 1.7274 1.0787 1.0787 1.0980 1.0980 0.9218
0.9218 1.0107 1.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3159.17311928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04522439
PAW double counting = 5733.48608274 -5671.88236861
entropy T*S EENTRO = 0.01700973
eigenvalues EBANDS = -564.57452044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47090745 eV
energy without entropy = -89.48791718 energy(sigma->0) = -89.47657736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1289630E-03 (-0.3554089E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0261982 magnetization
Broyden mixing:
rms(total) = 0.49310E-03 rms(broyden)= 0.49188E-03
rms(prec ) = 0.68625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
7.5130 4.1767 2.5065 2.5065 1.1075 1.1075 1.3781 1.3781 1.1097 1.1097
1.1238 1.1238 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3159.17593473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04591668
PAW double counting = 5733.55515934 -5671.95151255
entropy T*S EENTRO = 0.01700966
eigenvalues EBANDS = -564.57245882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47103642 eV
energy without entropy = -89.48804608 energy(sigma->0) = -89.47670630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.7811477E-04 (-0.7654004E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0262533 magnetization
Broyden mixing:
rms(total) = 0.19757E-03 rms(broyden)= 0.19733E-03
rms(prec ) = 0.28867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0054
7.7992 4.4903 2.7164 2.5546 1.8679 1.0719 1.0719 1.0716 1.0716 1.1577
1.1577 1.2013 1.0057 0.9214 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3159.14604235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04442021
PAW double counting = 5732.65875396 -5671.05494118
entropy T*S EENTRO = 0.01701386
eigenvalues EBANDS = -564.60110303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47111453 eV
energy without entropy = -89.48812839 energy(sigma->0) = -89.47678582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2149898E-04 (-0.2582061E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0262295 magnetization
Broyden mixing:
rms(total) = 0.16046E-03 rms(broyden)= 0.16042E-03
rms(prec ) = 0.22090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9945
7.8510 4.6737 2.7277 2.4872 2.0166 1.1554 1.1554 1.2195 1.2195 1.3477
1.1411 1.1411 0.9945 0.9945 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3159.15526644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04508620
PAW double counting = 5732.84535323 -5671.24162779
entropy T*S EENTRO = 0.01701158
eigenvalues EBANDS = -564.59247683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47113603 eV
energy without entropy = -89.48814761 energy(sigma->0) = -89.47680656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1342162E-04 (-0.2110726E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0261859 magnetization
Broyden mixing:
rms(total) = 0.24921E-03 rms(broyden)= 0.24913E-03
rms(prec ) = 0.31546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0092
7.9726 4.8620 3.0204 2.6411 2.2965 1.8224 1.0944 1.0944 1.1546 1.1546
1.1399 1.1399 1.0158 1.0158 0.9159 0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3159.16192750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04549933
PAW double counting = 5733.03953384 -5671.43589216
entropy T*S EENTRO = 0.01700763
eigenvalues EBANDS = -564.58615461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47114945 eV
energy without entropy = -89.48815709 energy(sigma->0) = -89.47681866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4594426E-05 (-0.1027668E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0261859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1190.97563282
-Hartree energ DENC = -3159.15742328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04521279
PAW double counting = 5732.86191610 -5671.25822539
entropy T*S EENTRO = 0.01700859
eigenvalues EBANDS = -564.59042687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47115405 eV
energy without entropy = -89.48816263 energy(sigma->0) = -89.47682358
--------------------------------------------------------------------------------------------------------
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 -79.7046 2 -79.5857 3 -79.7016 4 -79.4574 5 -93.1344
6 -93.0822 7 -93.0168 8 -93.4141 9 -39.5690 10 -39.6218
11 -39.6419 12 -39.7334 13 -39.8220 14 -39.5147 15 -41.5213
16 -39.5742 17 -39.6780 18 -41.6932
E-fermi : -5.6101 XC(G=0): -2.5476 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2728 2.00000
2 -23.7891 2.00000
3 -23.6264 2.00000
4 -23.1133 2.00000
5 -14.1994 2.00000
6 -13.3989 2.00000
7 -12.7737 2.00000
8 -11.4189 2.00000
9 -10.6220 2.00000
10 -10.1091 2.00000
11 -9.8005 2.00000
12 -9.3715 2.00000
13 -9.0648 2.00000
14 -8.6679 2.00000
15 -8.5046 2.00000
16 -8.2942 2.00000
17 -7.9499 2.00000
18 -7.7440 2.00000
19 -7.3301 2.00000
20 -7.0346 2.00000
21 -6.7089 2.00000
22 -6.4131 2.00000
23 -6.3078 2.00001
24 -5.9962 2.01989
25 -5.7686 1.97607
26 -0.2945 -0.00000
27 0.0597 0.00000
28 0.4212 0.00000
29 0.5166 0.00000
30 0.7456 0.00000
31 1.0222 0.00000
32 1.3835 0.00000
33 1.5733 0.00000
34 1.6838 0.00000
35 1.8015 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2734 2.00000
2 -23.7894 2.00000
3 -23.6268 2.00000
4 -23.1138 2.00000
5 -14.1996 2.00000
6 -13.3992 2.00000
7 -12.7740 2.00000
8 -11.4190 2.00000
9 -10.6222 2.00000
10 -10.1093 2.00000
11 -9.8009 2.00000
12 -9.3701 2.00000
13 -9.0699 2.00000
14 -8.6690 2.00000
15 -8.5053 2.00000
16 -8.2918 2.00000
17 -7.9507 2.00000
18 -7.7447 2.00000
19 -7.3303 2.00000
20 -7.0360 2.00000
21 -6.7096 2.00000
22 -6.4145 2.00000
23 -6.3082 2.00001
24 -5.9967 2.01973
25 -5.7704 1.98091
26 -0.2841 0.00000
27 0.1185 0.00000
28 0.3905 0.00000
29 0.6556 0.00000
30 0.7505 0.00000
31 0.9846 0.00000
32 1.2237 0.00000
33 1.6227 0.00000
34 1.6824 0.00000
35 1.7367 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2733 2.00000
2 -23.7896 2.00000
3 -23.6269 2.00000
4 -23.1136 2.00000
5 -14.1973 2.00000
6 -13.4039 2.00000
7 -12.7744 2.00000
8 -11.4120 2.00000
9 -10.6180 2.00000
10 -10.1180 2.00000
11 -9.8014 2.00000
12 -9.3825 2.00000
13 -9.0636 2.00000
14 -8.6719 2.00000
15 -8.4944 2.00000
16 -8.2842 2.00000
17 -7.9546 2.00000
18 -7.7449 2.00000
19 -7.3327 2.00000
20 -7.0372 2.00000
21 -6.7070 2.00000
22 -6.4129 2.00000
23 -6.3148 2.00001
24 -5.9981 2.01931
25 -5.7698 1.97921
26 -0.2674 0.00000
27 0.2008 0.00000
28 0.4196 0.00000
29 0.5806 0.00000
30 0.8467 0.00000
31 0.9639 0.00000
32 1.0851 0.00000
33 1.3305 0.00000
34 1.7287 0.00000
35 1.8460 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2732 2.00000
2 -23.7895 2.00000
3 -23.6270 2.00000
4 -23.1137 2.00000
5 -14.1997 2.00000
6 -13.3991 2.00000
7 -12.7740 2.00000
8 -11.4193 2.00000
9 -10.6224 2.00000
10 -10.1093 2.00000
11 -9.8012 2.00000
12 -9.3720 2.00000
13 -9.0651 2.00000
14 -8.6687 2.00000
15 -8.5050 2.00000
16 -8.2945 2.00000
17 -7.9508 2.00000
18 -7.7446 2.00000
19 -7.3307 2.00000
20 -7.0356 2.00000
21 -6.7095 2.00000
22 -6.4122 2.00000
23 -6.3096 2.00001
24 -5.9974 2.01953
25 -5.7702 1.98032
26 -0.2961 -0.00000
27 0.1088 0.00000
28 0.5249 0.00000
29 0.5418 0.00000
30 0.6711 0.00000
31 0.8979 0.00000
32 1.3392 0.00000
33 1.5260 0.00000
34 1.6413 0.00000
35 1.8373 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2732 2.00000
2 -23.7896 2.00000
3 -23.6270 2.00000
4 -23.1136 2.00000
5 -14.1971 2.00000
6 -13.4039 2.00000
7 -12.7744 2.00000
8 -11.4118 2.00000
9 -10.6179 2.00000
10 -10.1177 2.00000
11 -9.8014 2.00000
12 -9.3806 2.00000
13 -9.0683 2.00000
14 -8.6725 2.00000
15 -8.4945 2.00000
16 -8.2814 2.00000
17 -7.9547 2.00000
18 -7.7445 2.00000
19 -7.3322 2.00000
20 -7.0374 2.00000
21 -6.7070 2.00000
22 -6.4135 2.00000
23 -6.3148 2.00001
24 -5.9981 2.01932
25 -5.7706 1.98128
26 -0.2659 0.00000
27 0.3297 0.00000
28 0.3739 0.00000
29 0.6821 0.00000
30 0.7908 0.00000
31 1.0228 0.00000
32 1.2115 0.00000
33 1.3368 0.00000
34 1.4311 0.00000
35 1.6946 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2731 2.00000
2 -23.7896 2.00000
3 -23.6270 2.00000
4 -23.1136 2.00000
5 -14.1972 2.00000
6 -13.4039 2.00000
7 -12.7744 2.00000
8 -11.4120 2.00000
9 -10.6181 2.00000
10 -10.1178 2.00000
11 -9.8017 2.00000
12 -9.3824 2.00000
13 -9.0636 2.00000
14 -8.6719 2.00000
15 -8.4944 2.00000
16 -8.2839 2.00000
17 -7.9546 2.00000
18 -7.7446 2.00000
19 -7.3326 2.00000
20 -7.0371 2.00000
21 -6.7069 2.00000
22 -6.4114 2.00000
23 -6.3160 2.00001
24 -5.9988 2.01913
25 -5.7705 1.98111
26 -0.2821 0.00000
27 0.2538 0.00000
28 0.5529 0.00000
29 0.5820 0.00000
30 0.8231 0.00000
31 0.8994 0.00000
32 1.1127 0.00000
33 1.2722 0.00000
34 1.6029 0.00000
35 1.6528 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2733 2.00000
2 -23.7894 2.00000
3 -23.6269 2.00000
4 -23.1137 2.00000
5 -14.1995 2.00000
6 -13.3991 2.00000
7 -12.7740 2.00000
8 -11.4190 2.00000
9 -10.6222 2.00000
10 -10.1091 2.00000
11 -9.8012 2.00000
12 -9.3701 2.00000
13 -9.0698 2.00000
14 -8.6691 2.00000
15 -8.5053 2.00000
16 -8.2917 2.00000
17 -7.9506 2.00000
18 -7.7443 2.00000
19 -7.3302 2.00000
20 -7.0359 2.00000
21 -6.7095 2.00000
22 -6.4129 2.00000
23 -6.3092 2.00001
24 -5.9975 2.01951
25 -5.7712 1.98288
26 -0.2985 -0.00000
27 0.1458 0.00000
28 0.4671 0.00000
29 0.6920 0.00000
30 0.7910 0.00000
31 0.9383 0.00000
32 1.3002 0.00000
33 1.4299 0.00000
34 1.5566 0.00000
35 1.6781 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2729 2.00000
2 -23.7890 2.00000
3 -23.6265 2.00000
4 -23.1134 2.00000
5 -14.1969 2.00000
6 -13.4037 2.00000
7 -12.7743 2.00000
8 -11.4115 2.00000
9 -10.6174 2.00000
10 -10.1174 2.00000
11 -9.8014 2.00000
12 -9.3801 2.00000
13 -9.0680 2.00000
14 -8.6721 2.00000
15 -8.4942 2.00000
16 -8.2807 2.00000
17 -7.9543 2.00000
18 -7.7439 2.00000
19 -7.3315 2.00000
20 -7.0368 2.00000
21 -6.7065 2.00000
22 -6.4115 2.00000
23 -6.3148 2.00001
24 -5.9980 2.01935
25 -5.7710 1.98239
26 -0.2864 0.00000
27 0.3539 0.00000
28 0.4478 0.00000
29 0.6994 0.00000
30 0.8719 0.00000
31 0.9896 0.00000
32 1.2719 0.00000
33 1.3736 0.00000
34 1.4676 0.00000
35 1.5062 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
13.683 -16.766 -0.027 -0.028 0.000 0.034 0.035 -0.000
-16.766 20.574 0.035 0.036 -0.000 -0.044 -0.045 0.001
-0.027 0.035 -10.254 0.007 -0.052 12.667 -0.010 0.069
-0.028 0.036 0.007 -10.239 0.043 -0.010 12.647 -0.058
0.000 -0.000 -0.052 0.043 -10.362 0.069 -0.058 12.811
0.034 -0.044 12.667 -0.010 0.069 -15.568 0.013 -0.093
0.035 -0.045 -0.010 12.647 -0.058 0.013 -15.541 0.078
-0.000 0.001 0.069 -0.058 12.811 -0.093 0.078 -15.761
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.095 0.093 -0.000 0.038 0.038 -0.000
0.573 0.139 0.089 0.091 -0.003 0.017 0.017 -0.001
0.095 0.089 2.272 -0.029 0.118 0.282 -0.013 0.073
0.093 0.091 -0.029 2.254 -0.069 -0.013 0.264 -0.056
-0.000 -0.003 0.118 -0.069 2.484 0.073 -0.056 0.430
0.038 0.017 0.282 -0.013 0.073 0.040 -0.004 0.021
0.038 0.017 -0.013 0.264 -0.056 -0.004 0.036 -0.016
-0.000 -0.001 0.073 -0.056 0.430 0.021 -0.016 0.082
------------------------ 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 697.58472 1108.73787 -615.34908 49.63071 -31.83883 -491.40974
Hartree 1282.48074 1595.71079 280.96257 26.26538 -30.39714 -319.75299
E(xc) -204.12975 -203.92435 -205.11002 0.00902 0.00082 -0.37549
Local -2549.40478 -3268.44724 -259.63365 -74.22968 66.13975 798.56355
n-local 16.12873 13.57690 17.11062 0.97300 -0.56993 -0.10625
augment 6.73334 7.22768 7.66894 -0.17008 -0.19255 0.41787
Kinetic 736.71249 742.50745 764.94025 -3.77998 -4.84849 13.75125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3614480 2.9221493 -1.8773255 -1.3016286 -1.7063699 1.0882016
in kB -10.1921678 4.6818014 -3.0078084 -2.0854399 -2.7339072 1.7434920
external PRESSURE = -2.8393916 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
-----------------------------------------------------------------------------------------------
-.453E+02 0.179E+03 0.924E+02 0.454E+02 -.190E+03 -.104E+03 -.404E+00 0.112E+02 0.118E+02 0.671E-04 -.492E-03 -.379E-03
-.203E+03 -.714E+02 -.995E+02 0.218E+03 0.784E+02 0.124E+03 -.146E+02 -.724E+01 -.250E+02 -.125E-03 0.824E-04 -.225E-03
0.191E+03 0.858E+02 -.112E+03 -.212E+03 -.926E+02 0.120E+03 0.204E+02 0.675E+01 -.773E+01 -.212E-03 0.996E-06 0.197E-03
0.132E+03 -.130E+03 0.813E+02 -.143E+03 0.134E+03 -.102E+03 0.126E+02 -.437E+01 0.203E+02 0.208E-04 0.235E-03 -.117E-03
0.766E+02 0.162E+03 -.235E+01 -.780E+02 -.166E+03 0.290E+01 0.155E+01 0.423E+01 -.657E+00 0.384E-03 0.821E-04 -.147E-03
-.170E+03 0.797E+02 0.687E+02 0.172E+03 -.794E+02 -.700E+02 -.222E+01 -.336E+00 0.145E+01 -.366E-03 -.703E-03 -.201E-03
0.953E+02 -.868E+02 -.160E+03 -.926E+02 0.890E+02 0.162E+03 -.250E+01 -.250E+01 -.196E+01 -.526E-04 -.162E-03 0.690E-04
-.564E+02 -.147E+03 0.814E+02 0.626E+02 0.146E+03 -.892E+02 -.667E+01 0.882E+00 0.747E+01 -.268E-03 0.326E-03 -.275E-03
0.120E+01 0.413E+02 -.351E+02 -.704E+00 -.436E+02 0.376E+02 -.450E+00 0.210E+01 -.238E+01 0.126E-04 -.223E-04 -.218E-05
0.325E+02 0.298E+02 0.335E+02 -.344E+02 -.309E+02 -.358E+02 0.170E+01 0.120E+01 0.241E+01 0.457E-04 -.137E-04 -.152E-04
-.257E+02 0.466E+01 0.514E+02 0.263E+02 -.436E+01 -.545E+02 -.593E+00 -.471E+00 0.308E+01 -.124E-04 -.431E-04 -.323E-04
-.432E+02 0.264E+02 -.157E+02 0.456E+02 -.279E+02 0.172E+02 -.237E+01 0.146E+01 -.158E+01 -.564E-05 -.285E-04 -.793E-05
0.406E+02 -.237E+02 -.281E+02 -.433E+02 0.249E+02 0.290E+02 0.262E+01 -.124E+01 -.129E+01 0.151E-04 -.148E-04 0.292E-04
-.169E+02 -.178E+02 -.532E+02 0.193E+02 0.182E+02 0.558E+02 -.234E+01 -.736E+00 -.205E+01 -.127E-04 0.111E-04 0.314E-04
-.924E+01 -.486E+02 0.801E-01 0.115E+02 0.521E+02 0.801E+00 -.317E+01 -.265E+01 -.158E+01 -.192E-05 0.152E-04 -.259E-04
-.192E+01 -.133E+02 0.575E+02 0.146E+01 0.129E+02 -.610E+02 0.472E+00 0.128E+00 0.321E+01 -.808E-05 0.358E-04 -.984E-05
-.345E+02 -.406E+02 0.763E+01 0.360E+02 0.427E+02 -.703E+01 -.213E+01 -.205E+01 0.187E+00 -.722E-04 0.313E-04 -.423E-04
0.309E+02 -.370E+02 0.252E+02 -.341E+02 0.363E+02 -.265E+02 0.400E+01 0.187E+01 0.143E+01 0.377E-04 0.206E-04 -.124E-04
-----------------------------------------------------------------------------------------------
-.591E+01 -.820E+01 -.714E+01 -.355E-13 -.142E-13 0.639E-13 0.591E+01 0.820E+01 0.713E+01 -.553E-03 -.638E-03 -.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68013 2.59207 4.86649 -0.306744 0.058529 0.246113
5.88208 4.93692 5.41977 -0.151826 -0.204001 -0.214877
2.43227 3.53520 6.30207 0.150274 -0.074142 0.055426
3.31430 5.72823 5.21375 1.076522 0.056758 -0.197464
3.21731 2.27978 5.57126 0.130669 -0.291054 -0.101232
6.07674 3.44078 4.74300 0.087221 -0.047457 0.111723
2.70580 5.13166 6.60431 0.196666 -0.281185 0.365797
4.94904 6.10816 4.69637 -0.465399 -0.410969 -0.311407
3.42992 1.29923 6.65947 0.049191 -0.193535 0.052602
2.40252 1.72472 4.45616 -0.152556 0.096210 0.113301
6.36201 3.65054 3.29698 0.057162 -0.171391 -0.024169
7.17488 2.75202 5.47246 -0.037168 -0.016942 -0.033985
1.45428 5.72257 7.16313 -0.063834 -0.011289 -0.453509
3.77721 5.44130 7.57165 0.148060 -0.315181 0.486905
4.09321 7.75960 4.80325 -0.915792 0.823014 -0.702649
4.73461 6.01510 3.24322 0.013047 -0.345652 -0.330906
5.97649 7.22436 4.69810 -0.554016 0.092197 0.786425
3.43807 7.38294 4.52914 0.738523 1.236092 0.151907
-----------------------------------------------------------------------------------
total drift: 0.005902 -0.007288 -0.004355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4711540476 eV
energy without entropy= -89.4881626349 energy(sigma->0) = -89.47682358
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.213
2 1.249 2.943 0.007 4.199
3 1.240 2.961 0.005 4.207
4 1.248 2.940 0.006 4.194
5 0.672 0.948 0.300 1.920
6 0.677 0.961 0.305 1.943
7 0.675 0.975 0.311 1.960
8 0.664 0.915 0.280 1.859
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.155 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.155 0.001 0.000 0.155
17 0.148 0.001 0.000 0.148
18 0.144 0.002 0.000 0.145
--------------------------------------------------
tot 9.18 15.62 1.22 26.02
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.498
User time (sec): 158.622
System time (sec): 0.876
Elapsed time (sec): 160.000
Maximum memory used (kb): 888844.
Average memory used (kb): N/A
Minor page faults: 156203
Major page faults: 0
Voluntary context switches: 4352