iterations/neb0_image04_iter197_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 05:41:03
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 0.465 0.254 0.488- 6 1.64 5 1.64
2 0.545 0.502 0.417- 6 1.63 8 1.64
3 0.292 0.350 0.677- 7 1.63 5 1.64
4 0.280 0.587 0.563- 18 0.97 7 1.65
5 0.325 0.229 0.571- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.592 0.348 0.444- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.252 0.506 0.704- 14 1.49 13 1.50 3 1.63 4 1.65
8 0.566 0.664 0.399- 16 1.48 15 1.49 17 1.50 2 1.64
9 0.341 0.104 0.650- 5 1.49
10 0.216 0.218 0.471- 5 1.49
11 0.648 0.291 0.317- 6 1.49
12 0.695 0.345 0.554- 6 1.50
13 0.109 0.517 0.745- 7 1.50
14 0.342 0.557 0.812- 7 1.49
15 0.436 0.733 0.422- 8 1.49
16 0.611 0.691 0.260- 8 1.48
17 0.668 0.713 0.497- 8 1.50
18 0.226 0.665 0.541- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465108020 0.253875210 0.488376430
0.545442930 0.501774840 0.417457360
0.292450510 0.349897140 0.676873330
0.279742570 0.587175070 0.562811810
0.325290840 0.229140330 0.571148530
0.592463910 0.347658560 0.444058420
0.252404870 0.505854850 0.704273420
0.566034790 0.663734990 0.398930660
0.340734130 0.103874040 0.649526380
0.216238030 0.218347690 0.470884190
0.647607790 0.290835450 0.317310930
0.694728170 0.345299970 0.553755950
0.108915640 0.516960460 0.744787120
0.342069510 0.556522670 0.811507340
0.435730110 0.732975450 0.421645800
0.610714870 0.690902440 0.260185290
0.668257600 0.712542770 0.496760460
0.226151720 0.665145920 0.540764700
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)
0.46510802 0.25387521 0.48837643
0.54544293 0.50177484 0.41745736
0.29245051 0.34989714 0.67687333
0.27974257 0.58717507 0.56281181
0.32529084 0.22914033 0.57114853
0.59246391 0.34765856 0.44405842
0.25240487 0.50585485 0.70427342
0.56603479 0.66373499 0.39893066
0.34073413 0.10387404 0.64952638
0.21623803 0.21834769 0.47088419
0.64760779 0.29083545 0.31731093
0.69472817 0.34529997 0.55375595
0.10891564 0.51696046 0.74478712
0.34206951 0.55652267 0.81150734
0.43573011 0.73297545 0.42164580
0.61071487 0.69090244 0.26018529
0.66825760 0.71254277 0.49676046
0.22615172 0.66514592 0.54076470
position of ions in cartesian coordinates (Angst):
4.65108020 2.53875210 4.88376430
5.45442930 5.01774840 4.17457360
2.92450510 3.49897140 6.76873330
2.79742570 5.87175070 5.62811810
3.25290840 2.29140330 5.71148530
5.92463910 3.47658560 4.44058420
2.52404870 5.05854850 7.04273420
5.66034790 6.63734990 3.98930660
3.40734130 1.03874040 6.49526380
2.16238030 2.18347690 4.70884190
6.47607790 2.90835450 3.17310930
6.94728170 3.45299970 5.53755950
1.08915640 5.16960460 7.44787120
3.42069510 5.56522670 8.11507340
4.35730110 7.32975450 4.21645800
6.10714870 6.90902440 2.60185290
6.68257600 7.12542770 4.96760460
2.26151720 6.65145920 5.40764700
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 4060 (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 : 640
total energy-change (2. order) : 0.3627218E+03 (-0.1435512E+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 = 926.97390424
-Hartree energ DENC = -2720.82448773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86935610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00062076
eigenvalues EBANDS = -276.02115053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.72181932 eV
energy without entropy = 362.72244007 energy(sigma->0) = 362.72202624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3612842E+03 (-0.3484895E+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 = 926.97390424
-Hartree energ DENC = -2720.82448773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86935610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00497560
eigenvalues EBANDS = -637.31093403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.43763218 eV
energy without entropy = 1.43265657 energy(sigma->0) = 1.43597364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9761643E+02 (-0.9732140E+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 = 926.97390424
-Hartree energ DENC = -2720.82448773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86935610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02397371
eigenvalues EBANDS = -734.94635866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.17879435 eV
energy without entropy = -96.20276806 energy(sigma->0) = -96.18678559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4087819E+01 (-0.4078207E+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 = 926.97390424
-Hartree energ DENC = -2720.82448773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86935610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02736207
eigenvalues EBANDS = -739.03756571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26661304 eV
energy without entropy = -100.29397511 energy(sigma->0) = -100.27573373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7844831E-01 (-0.7841872E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6830726 magnetization
Broyden mixing:
rms(total) = 0.22316E+01 rms(broyden)= 0.22306E+01
rms(prec ) = 0.27455E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2720.82448773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86935610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02719375
eigenvalues EBANDS = -739.11584570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34506135 eV
energy without entropy = -100.37225510 energy(sigma->0) = -100.35412593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8691568E+01 (-0.3112707E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1177341 magnetization
Broyden mixing:
rms(total) = 0.11641E+01 rms(broyden)= 0.11637E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2825.05043186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61378854
PAW double counting = 3113.10328510 -3051.53472698
entropy T*S EENTRO = 0.02527746
eigenvalues EBANDS = -631.41974075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65349305 eV
energy without entropy = -91.67877052 energy(sigma->0) = -91.66191887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8579872E+00 (-0.1783579E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0350812 magnetization
Broyden mixing:
rms(total) = 0.48322E+00 rms(broyden)= 0.48314E+00
rms(prec ) = 0.59440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
1.1260 1.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2851.88384490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71298557
PAW double counting = 4731.25230419 -4669.80190829
entropy T*S EENTRO = 0.02685446
eigenvalues EBANDS = -605.71095229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79550583 eV
energy without entropy = -90.82236029 energy(sigma->0) = -90.80445732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4109924E+00 (-0.5619244E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0552904 magnetization
Broyden mixing:
rms(total) = 0.17093E+00 rms(broyden)= 0.17089E+00
rms(prec ) = 0.23971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
2.1321 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2868.18249911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00481688
PAW double counting = 5465.28883384 -5403.85327093
entropy T*S EENTRO = 0.02463146
eigenvalues EBANDS = -590.27608104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38451346 eV
energy without entropy = -90.40914492 energy(sigma->0) = -90.39272395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9124363E-01 (-0.1272583E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0614919 magnetization
Broyden mixing:
rms(total) = 0.54326E-01 rms(broyden)= 0.54262E-01
rms(prec ) = 0.10600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
2.2714 1.1261 1.1261 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2882.84248384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92364581
PAW double counting = 5761.65072905 -5700.26474114
entropy T*S EENTRO = 0.02634556
eigenvalues EBANDS = -576.39582071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29326983 eV
energy without entropy = -90.31961539 energy(sigma->0) = -90.30205169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1380201E-01 (-0.3891323E-02)
number of electron 49.9999971 magnetization
augmentation part 2.0541557 magnetization
Broyden mixing:
rms(total) = 0.37675E-01 rms(broyden)= 0.37660E-01
rms(prec ) = 0.74601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
2.2256 1.4728 0.8805 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2889.31658576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22867991
PAW double counting = 5809.42291807 -5748.05485866
entropy T*S EENTRO = 0.02602333
eigenvalues EBANDS = -570.19470015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27946782 eV
energy without entropy = -90.30549115 energy(sigma->0) = -90.28814226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2432817E-02 (-0.1460477E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0508976 magnetization
Broyden mixing:
rms(total) = 0.34420E-01 rms(broyden)= 0.34335E-01
rms(prec ) = 0.64825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
2.3213 2.3213 1.0537 1.0537 0.7546 0.7546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2893.20806338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32061545
PAW double counting = 5780.92445618 -5719.53454713
entropy T*S EENTRO = 0.02426549
eigenvalues EBANDS = -566.41768268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28190064 eV
energy without entropy = -90.30616612 energy(sigma->0) = -90.28998913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3876363E-03 (-0.4971094E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0510685 magnetization
Broyden mixing:
rms(total) = 0.12584E-01 rms(broyden)= 0.12514E-01
rms(prec ) = 0.30471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
2.5680 2.5680 1.1644 1.1644 0.9570 0.7423 0.7423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2896.65795111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41673617
PAW double counting = 5766.14919391 -5704.74461264
entropy T*S EENTRO = 0.02528391
eigenvalues EBANDS = -563.07999396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28228827 eV
energy without entropy = -90.30757218 energy(sigma->0) = -90.29071624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4208307E-02 (-0.3841577E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0528757 magnetization
Broyden mixing:
rms(total) = 0.10302E-01 rms(broyden)= 0.10298E-01
rms(prec ) = 0.20945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
2.8338 2.5622 1.4710 1.1215 1.1215 0.8856 0.7230 0.7230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2898.39862083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42978501
PAW double counting = 5749.29178923 -5687.86838715
entropy T*S EENTRO = 0.02470393
eigenvalues EBANDS = -561.37482221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28649658 eV
energy without entropy = -90.31120051 energy(sigma->0) = -90.29473122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3289372E-02 (-0.7154101E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0526224 magnetization
Broyden mixing:
rms(total) = 0.60494E-02 rms(broyden)= 0.60349E-02
rms(prec ) = 0.12603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
4.5062 2.5918 2.1518 1.1371 1.1371 1.1254 0.9223 0.7219 0.7219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2899.81512897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45728032
PAW double counting = 5744.54030886 -5683.11618036
entropy T*S EENTRO = 0.02516105
eigenvalues EBANDS = -559.99028229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28978595 eV
energy without entropy = -90.31494700 energy(sigma->0) = -90.29817297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3661552E-02 (-0.9676760E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0514294 magnetization
Broyden mixing:
rms(total) = 0.33499E-02 rms(broyden)= 0.33468E-02
rms(prec ) = 0.63739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
4.9081 2.6245 2.2594 1.0593 1.0593 1.1249 1.1249 0.9373 0.7201 0.7201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2900.80607445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46478564
PAW double counting = 5740.59535586 -5679.17222100
entropy T*S EENTRO = 0.02493997
eigenvalues EBANDS = -559.00928897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29344750 eV
energy without entropy = -90.31838748 energy(sigma->0) = -90.30176083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1592192E-02 (-0.1540734E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0516703 magnetization
Broyden mixing:
rms(total) = 0.24776E-02 rms(broyden)= 0.24739E-02
rms(prec ) = 0.47825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7873
5.7992 2.8231 2.3735 1.7893 1.1700 1.1700 1.1701 1.0080 0.9088 0.7241
0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2900.92000275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46161220
PAW double counting = 5741.48167842 -5680.05777297
entropy T*S EENTRO = 0.02512634
eigenvalues EBANDS = -558.89473638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29503970 eV
energy without entropy = -90.32016604 energy(sigma->0) = -90.30341514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1792246E-02 (-0.4584484E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0525347 magnetization
Broyden mixing:
rms(total) = 0.27695E-02 rms(broyden)= 0.27667E-02
rms(prec ) = 0.37684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7297
5.9839 2.8713 2.4944 1.9852 1.0895 1.0895 0.7241 0.7241 0.9627 0.9627
0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2900.86434525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45029599
PAW double counting = 5741.47355906 -5680.04874536
entropy T*S EENTRO = 0.02498416
eigenvalues EBANDS = -558.94163598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29683194 eV
energy without entropy = -90.32181610 energy(sigma->0) = -90.30516000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2235729E-03 (-0.6279357E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0521516 magnetization
Broyden mixing:
rms(total) = 0.12937E-02 rms(broyden)= 0.12932E-02
rms(prec ) = 0.18410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8122
6.6898 3.2744 2.3406 2.3406 1.1727 1.1727 1.1683 1.1683 0.7250 0.7250
0.9515 0.9149 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2900.93168238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45372891
PAW double counting = 5743.27413035 -5681.85053598
entropy T*S EENTRO = 0.02498315
eigenvalues EBANDS = -558.87673500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29705552 eV
energy without entropy = -90.32203866 energy(sigma->0) = -90.30538323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2777650E-03 (-0.1137254E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0517948 magnetization
Broyden mixing:
rms(total) = 0.14640E-02 rms(broyden)= 0.14623E-02
rms(prec ) = 0.19955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
6.8966 3.6497 2.5630 2.2012 1.3791 1.1205 1.1205 1.0570 1.0570 0.8834
0.7237 0.7237 0.8857 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2900.92101897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45262894
PAW double counting = 5743.54909125 -5682.12561306
entropy T*S EENTRO = 0.02495975
eigenvalues EBANDS = -558.88643664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29733328 eV
energy without entropy = -90.32229303 energy(sigma->0) = -90.30565320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1032964E-03 (-0.1079440E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0517749 magnetization
Broyden mixing:
rms(total) = 0.11081E-02 rms(broyden)= 0.11079E-02
rms(prec ) = 0.14340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8353
7.2421 3.7964 2.4888 2.4888 1.8804 1.0320 1.0320 1.1463 1.1463 0.7245
0.7245 1.0828 0.9887 0.8776 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2900.93837392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45394403
PAW double counting = 5744.17154135 -5682.74832131
entropy T*S EENTRO = 0.02498858
eigenvalues EBANDS = -558.87027075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29743658 eV
energy without entropy = -90.32242516 energy(sigma->0) = -90.30576610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.8036998E-04 (-0.3351958E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0518516 magnetization
Broyden mixing:
rms(total) = 0.38131E-03 rms(broyden)= 0.37981E-03
rms(prec ) = 0.50329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8675
7.5758 4.4229 2.6090 2.6090 1.8273 1.5060 1.0102 1.0102 1.1023 1.1023
0.7244 0.7244 0.9748 0.9748 0.8533 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2900.91350176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45281002
PAW double counting = 5743.15674946 -5681.73332451
entropy T*S EENTRO = 0.02498530
eigenvalues EBANDS = -558.89429090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29751695 eV
energy without entropy = -90.32250225 energy(sigma->0) = -90.30584538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2639624E-04 (-0.5884535E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0519252 magnetization
Broyden mixing:
rms(total) = 0.41809E-03 rms(broyden)= 0.41798E-03
rms(prec ) = 0.53006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8337
7.6570 4.5548 2.5936 2.5936 1.9500 0.9391 0.9391 1.3811 1.1249 1.1249
0.7243 0.7243 1.0604 1.0604 1.0134 0.9149 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2900.90216728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45219963
PAW double counting = 5742.70404343 -5681.28047537
entropy T*S EENTRO = 0.02498919
eigenvalues EBANDS = -558.90518838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29754334 eV
energy without entropy = -90.32253253 energy(sigma->0) = -90.30587307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8784131E-05 (-0.1348558E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0519252 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.97390424
-Hartree energ DENC = -2900.90208608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45220484
PAW double counting = 5742.65190003 -5681.22826123
entropy T*S EENTRO = 0.02499412
eigenvalues EBANDS = -558.90535924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29755213 eV
energy without entropy = -90.32254624 energy(sigma->0) = -90.30588350
--------------------------------------------------------------------------------------------------------
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 -79.6288 2 -79.5755 3 -79.6271 4 -79.5227 5 -93.0723
6 -93.0804 7 -92.9095 8 -92.6139 9 -39.6313 10 -39.5938
11 -39.5727 12 -39.5693 13 -39.4910 14 -39.4000 15 -39.5106
16 -39.5997 17 -39.5954 18 -43.9170
E-fermi : -5.6796 XC(G=0): -2.6572 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1742 2.00000
2 -23.8894 2.00000
3 -23.5889 2.00000
4 -23.2747 2.00000
5 -14.0829 2.00000
6 -13.3939 2.00000
7 -12.4957 2.00000
8 -11.4800 2.00000
9 -10.4093 2.00000
10 -9.8469 2.00000
11 -9.3004 2.00000
12 -9.2956 2.00000
13 -8.7878 2.00000
14 -8.7269 2.00000
15 -8.3707 2.00000
16 -8.0532 2.00000
17 -7.8226 2.00000
18 -7.2827 2.00000
19 -7.1760 2.00000
20 -7.0739 2.00000
21 -6.6945 2.00000
22 -6.3383 2.00003
23 -6.1784 2.00238
24 -5.8752 2.04544
25 -5.8289 1.95008
26 -0.0683 0.00000
27 0.2090 0.00000
28 0.4993 0.00000
29 0.6471 0.00000
30 0.9626 0.00000
31 1.1761 0.00000
32 1.4163 0.00000
33 1.5056 0.00000
34 1.6031 0.00000
35 1.8075 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1748 2.00000
2 -23.8898 2.00000
3 -23.5892 2.00000
4 -23.2753 2.00000
5 -14.0830 2.00000
6 -13.3942 2.00000
7 -12.4960 2.00000
8 -11.4809 2.00000
9 -10.4079 2.00000
10 -9.8479 2.00000
11 -9.3035 2.00000
12 -9.2957 2.00000
13 -8.7873 2.00000
14 -8.7260 2.00000
15 -8.3711 2.00000
16 -8.0545 2.00000
17 -7.8232 2.00000
18 -7.2826 2.00000
19 -7.1763 2.00000
20 -7.0760 2.00000
21 -6.6953 2.00000
22 -6.3405 2.00003
23 -6.1796 2.00232
24 -5.8718 2.04120
25 -5.8344 1.96616
26 0.1246 0.00000
27 0.2650 0.00000
28 0.4826 0.00000
29 0.5726 0.00000
30 0.8910 0.00000
31 1.0176 0.00000
32 1.3479 0.00000
33 1.4346 0.00000
34 1.6252 0.00000
35 1.7022 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1746 2.00000
2 -23.8897 2.00000
3 -23.5894 2.00000
4 -23.2754 2.00000
5 -14.0826 2.00000
6 -13.3942 2.00000
7 -12.4975 2.00000
8 -11.4809 2.00000
9 -10.4044 2.00000
10 -9.8495 2.00000
11 -9.3035 2.00000
12 -9.2997 2.00000
13 -8.7876 2.00000
14 -8.7209 2.00000
15 -8.3725 2.00000
16 -8.0552 2.00000
17 -7.8276 2.00000
18 -7.2783 2.00000
19 -7.1781 2.00000
20 -7.0757 2.00000
21 -6.6945 2.00000
22 -6.3342 2.00004
23 -6.1838 2.00210
24 -5.8765 2.04688
25 -5.8259 1.94080
26 0.0021 0.00000
27 0.2759 0.00000
28 0.4844 0.00000
29 0.6892 0.00000
30 0.8992 0.00000
31 1.0504 0.00000
32 1.1496 0.00000
33 1.5693 0.00000
34 1.7153 0.00000
35 1.7667 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1748 2.00000
2 -23.8897 2.00000
3 -23.5893 2.00000
4 -23.2753 2.00000
5 -14.0831 2.00000
6 -13.3941 2.00000
7 -12.4961 2.00000
8 -11.4808 2.00000
9 -10.4092 2.00000
10 -9.8475 2.00000
11 -9.3011 2.00000
12 -9.2960 2.00000
13 -8.7879 2.00000
14 -8.7273 2.00000
15 -8.3709 2.00000
16 -8.0548 2.00000
17 -7.8230 2.00000
18 -7.2830 2.00000
19 -7.1766 2.00000
20 -7.0750 2.00000
21 -6.6954 2.00000
22 -6.3387 2.00003
23 -6.1793 2.00233
24 -5.8754 2.04568
25 -5.8304 1.95468
26 -0.0127 0.00000
27 0.2346 0.00000
28 0.5575 0.00000
29 0.7079 0.00000
30 0.7172 0.00000
31 1.2519 0.00000
32 1.3385 0.00000
33 1.4502 0.00000
34 1.6012 0.00000
35 1.6838 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1746 2.00000
2 -23.8897 2.00000
3 -23.5893 2.00000
4 -23.2754 2.00000
5 -14.0826 2.00000
6 -13.3942 2.00000
7 -12.4975 2.00000
8 -11.4809 2.00000
9 -10.4026 2.00000
10 -9.8501 2.00000
11 -9.3057 2.00000
12 -9.2996 2.00000
13 -8.7866 2.00000
14 -8.7193 2.00000
15 -8.3725 2.00000
16 -8.0559 2.00000
17 -7.8277 2.00000
18 -7.2775 2.00000
19 -7.1778 2.00000
20 -7.0772 2.00000
21 -6.6946 2.00000
22 -6.3359 2.00004
23 -6.1841 2.00209
24 -5.8724 2.04191
25 -5.8303 1.95425
26 0.1855 0.00000
27 0.3316 0.00000
28 0.5200 0.00000
29 0.5893 0.00000
30 0.8252 0.00000
31 1.0351 0.00000
32 1.2061 0.00000
33 1.3871 0.00000
34 1.4343 0.00000
35 1.7009 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1746 2.00000
2 -23.8898 2.00000
3 -23.5892 2.00000
4 -23.2754 2.00000
5 -14.0826 2.00000
6 -13.3942 2.00000
7 -12.4975 2.00000
8 -11.4808 2.00000
9 -10.4040 2.00000
10 -9.8497 2.00000
11 -9.3031 2.00000
12 -9.3002 2.00000
13 -8.7872 2.00000
14 -8.7207 2.00000
15 -8.3722 2.00000
16 -8.0562 2.00000
17 -7.8275 2.00000
18 -7.2779 2.00000
19 -7.1776 2.00000
20 -7.0760 2.00000
21 -6.6944 2.00000
22 -6.3339 2.00004
23 -6.1842 2.00209
24 -5.8763 2.04669
25 -5.8267 1.94347
26 0.0233 0.00000
27 0.3201 0.00000
28 0.5314 0.00000
29 0.6910 0.00000
30 0.8757 0.00000
31 0.9883 0.00000
32 1.3054 0.00000
33 1.4463 0.00000
34 1.5325 0.00000
35 1.6318 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1748 2.00000
2 -23.8898 2.00000
3 -23.5890 2.00000
4 -23.2754 2.00000
5 -14.0831 2.00000
6 -13.3942 2.00000
7 -12.4961 2.00000
8 -11.4809 2.00000
9 -10.4075 2.00000
10 -9.8482 2.00000
11 -9.3038 2.00000
12 -9.2957 2.00000
13 -8.7870 2.00000
14 -8.7256 2.00000
15 -8.3709 2.00000
16 -8.0554 2.00000
17 -7.8231 2.00000
18 -7.2819 2.00000
19 -7.1762 2.00000
20 -7.0765 2.00000
21 -6.6953 2.00000
22 -6.3401 2.00003
23 -6.1795 2.00232
24 -5.8714 2.04069
25 -5.8350 1.96797
26 0.1196 0.00000
27 0.2986 0.00000
28 0.5534 0.00000
29 0.6821 0.00000
30 0.9193 0.00000
31 0.9782 0.00000
32 1.2358 0.00000
33 1.3699 0.00000
34 1.5170 0.00000
35 1.6424 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1742 2.00000
2 -23.8894 2.00000
3 -23.5888 2.00000
4 -23.2750 2.00000
5 -14.0825 2.00000
6 -13.3940 2.00000
7 -12.4973 2.00000
8 -11.4806 2.00000
9 -10.4021 2.00000
10 -9.8501 2.00000
11 -9.3053 2.00000
12 -9.2997 2.00000
13 -8.7860 2.00000
14 -8.7189 2.00000
15 -8.3718 2.00000
16 -8.0564 2.00000
17 -7.8273 2.00000
18 -7.2765 2.00000
19 -7.1767 2.00000
20 -7.0769 2.00000
21 -6.6938 2.00000
22 -6.3349 2.00004
23 -6.1840 2.00210
24 -5.8717 2.04107
25 -5.8305 1.95504
26 0.1714 0.00000
27 0.3674 0.00000
28 0.5771 0.00000
29 0.6129 0.00000
30 0.8874 0.00000
31 1.0848 0.00000
32 1.1803 0.00000
33 1.3370 0.00000
34 1.4912 0.00000
35 1.6176 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.672 -16.752 -0.033 -0.019 0.006 0.042 0.024 -0.007
-16.752 20.555 0.043 0.024 -0.007 -0.054 -0.030 0.009
-0.033 0.043 -10.242 0.020 -0.052 12.650 -0.027 0.069
-0.019 0.024 0.020 -10.236 0.059 -0.027 12.643 -0.079
0.006 -0.007 -0.052 0.059 -10.328 0.069 -0.079 12.765
0.042 -0.054 12.650 -0.027 0.069 -15.543 0.036 -0.093
0.024 -0.030 -0.027 12.643 -0.079 0.036 -15.533 0.106
-0.007 0.009 0.069 -0.079 12.765 -0.093 0.106 -15.698
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.115 0.063 -0.020 0.046 0.026 -0.008
0.575 0.139 0.109 0.060 -0.018 0.021 0.012 -0.004
0.115 0.109 2.280 -0.044 0.104 0.288 -0.028 0.071
0.063 0.060 -0.044 2.280 -0.116 -0.028 0.282 -0.081
-0.020 -0.018 0.104 -0.116 2.458 0.071 -0.081 0.407
0.046 0.021 0.288 -0.028 0.071 0.041 -0.008 0.020
0.026 0.012 -0.028 0.282 -0.081 -0.008 0.041 -0.023
-0.008 -0.004 0.071 -0.081 0.407 0.020 -0.023 0.076
------------------------ 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 177.77156 1049.87878 -300.67851 -37.41076 -151.06441 -609.08519
Hartree 927.81518 1446.67402 526.43452 -16.46767 -92.84246 -443.73189
E(xc) -204.32685 -203.41604 -204.50581 -0.10451 -0.19042 -0.35085
Local -1693.11030 -3040.43006 -819.64886 44.10812 235.28538 1042.06135
n-local 15.55112 15.93355 16.60643 -0.65158 -0.09881 0.61103
augment 7.87059 6.15531 8.05833 0.71490 0.44918 0.29442
Kinetic 757.67025 714.93971 763.26921 9.89039 8.30725 9.87825
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2253804 -2.7316755 -2.9316395 0.0789046 -0.1542795 -0.3228855
in kB -5.1676314 -4.3766285 -4.6970063 0.1264191 -0.2471831 -0.5173198
external PRESSURE = -4.7470887 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
-----------------------------------------------------------------------------------------------
-.480E+02 0.167E+03 0.640E+02 0.502E+02 -.181E+03 -.717E+02 -.220E+01 0.138E+02 0.771E+01 0.572E-03 -.202E-02 -.903E-03
-.523E+02 -.560E+02 0.857E+02 0.384E+02 0.547E+02 -.874E+02 0.139E+02 0.110E+01 0.171E+01 0.174E-02 -.769E-03 0.193E-03
0.682E+02 0.835E+02 -.163E+03 -.664E+02 -.908E+02 0.179E+03 -.173E+01 0.711E+01 -.154E+02 0.302E-04 -.112E-02 -.116E-02
0.571E+02 -.125E+03 0.603E+02 -.294E+02 0.108E+03 -.789E+02 -.279E+02 0.166E+02 0.186E+02 0.174E-04 0.285E-05 0.378E-04
0.894E+02 0.152E+03 0.286E+01 -.917E+02 -.155E+03 -.348E+01 0.249E+01 0.287E+01 0.530E+00 0.197E-02 -.155E-02 -.215E-02
-.159E+03 0.672E+02 0.396E+02 0.163E+03 -.679E+02 -.400E+02 -.377E+01 0.710E+00 0.482E+00 -.383E-03 -.325E-02 0.638E-03
0.805E+02 -.720E+02 -.153E+03 -.816E+02 0.742E+02 0.155E+03 0.995E+00 -.204E+01 -.209E+01 -.329E-03 0.820E-03 0.504E-03
-.527E+02 -.146E+03 0.466E+02 0.531E+02 0.149E+03 -.474E+02 -.586E+00 -.341E+01 0.943E+00 0.489E-03 0.199E-02 -.290E-03
0.329E+01 0.446E+02 -.247E+02 -.295E+01 -.473E+02 0.264E+02 -.343E+00 0.268E+01 -.169E+01 0.115E-03 -.301E-04 -.232E-03
0.408E+02 0.199E+02 0.306E+02 -.432E+02 -.201E+02 -.328E+02 0.232E+01 0.221E+00 0.216E+01 0.221E-03 -.130E-03 -.310E-04
-.284E+02 0.223E+02 0.407E+02 0.295E+02 -.235E+02 -.433E+02 -.115E+01 0.119E+01 0.266E+01 -.567E-04 -.219E-03 0.202E-03
-.432E+02 0.825E+01 -.275E+02 0.452E+02 -.830E+01 0.297E+02 -.210E+01 0.541E-01 -.226E+01 -.111E-03 -.207E-03 -.150E-03
0.451E+02 -.893E+01 -.246E+02 -.480E+02 0.912E+01 0.254E+02 0.298E+01 -.220E+00 -.852E+00 -.134E-03 -.155E-04 0.615E-04
-.164E+02 -.215E+02 -.451E+02 0.183E+02 0.225E+02 0.474E+02 -.192E+01 -.108E+01 -.229E+01 0.633E-04 0.968E-04 0.864E-04
0.178E+02 -.356E+02 0.920E+01 -.204E+02 0.370E+02 -.874E+01 0.272E+01 -.139E+01 -.501E+00 0.179E-03 0.251E-03 -.448E-04
-.164E+02 -.192E+02 0.393E+02 0.174E+02 0.198E+02 -.424E+02 -.924E+00 -.575E+00 0.295E+01 0.232E-04 0.180E-03 0.718E-04
-.318E+02 -.253E+02 -.188E+02 0.339E+02 0.264E+02 0.208E+02 -.208E+01 -.998E+00 -.201E+01 -.113E-03 0.106E-03 -.130E-03
0.606E+02 -.858E+02 0.256E+02 -.650E+02 0.923E+02 -.276E+02 0.442E+01 -.664E+01 0.210E+01 -.193E-03 0.458E-03 -.953E-04
-----------------------------------------------------------------------------------------------
0.148E+02 -.300E+02 -.127E+02 0.000E+00 -.853E-13 -.462E-13 -.148E+02 0.300E+02 0.127E+02 0.409E-02 -.540E-02 -.340E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65108 2.53875 4.88376 0.073765 0.116732 0.036030
5.45443 5.01775 4.17457 0.045589 -0.181481 -0.000756
2.92451 3.49897 6.76873 0.056931 -0.244981 0.017848
2.79743 5.87175 5.62812 -0.188410 0.145808 -0.003553
3.25291 2.29140 5.71149 0.113817 0.051784 -0.090980
5.92464 3.47659 4.44058 0.022541 -0.058306 0.017783
2.52405 5.05855 7.04273 -0.090726 0.222692 0.049619
5.66035 6.63735 3.98931 -0.173204 0.045202 0.154590
3.40734 1.03874 6.49526 -0.007542 -0.010375 0.022113
2.16238 2.18348 4.70884 -0.081142 -0.015673 -0.024940
6.47608 2.90835 3.17311 -0.047679 0.016307 0.096106
6.94728 3.45300 5.53756 -0.092657 0.007454 -0.091175
1.08916 5.16960 7.44787 0.047685 -0.035001 -0.020347
3.42070 5.56523 8.11507 0.002652 -0.019773 0.032121
4.35730 7.32975 4.21646 0.169040 0.020569 -0.046197
6.10715 6.90902 2.60185 0.130640 0.047786 -0.155149
6.68258 7.12543 4.96760 -0.025308 0.020234 -0.051683
2.26152 6.65146 5.40765 0.044007 -0.128977 0.058569
-----------------------------------------------------------------------------------
total drift: -0.007811 0.006390 0.019273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2975521268 eV
energy without entropy= -90.3225462419 energy(sigma->0) = -90.30588350
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.976 0.004 4.215
2 1.231 2.983 0.004 4.219
3 1.234 2.984 0.005 4.222
4 1.244 2.951 0.010 4.205
5 0.670 0.956 0.309 1.935
6 0.667 0.952 0.311 1.930
7 0.674 0.964 0.305 1.942
8 0.687 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.76 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.933
User time (sec): 160.065
System time (sec): 0.868
Elapsed time (sec): 161.450
Maximum memory used (kb): 887912.
Average memory used (kb): N/A
Minor page faults: 132644
Major page faults: 0
Voluntary context switches: 3986