iterations/neb0_image03_iter196_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 05:38:14
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 0.459 0.263 0.493- 5 1.64 6 1.64
2 0.531 0.494 0.371- 6 1.64 8 1.66
3 0.307 0.350 0.699- 5 1.64 7 1.64
4 0.322 0.611 0.623- 18 0.98 7 1.66
5 0.324 0.237 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.260 0.504 0.734- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.560 0.657 0.363- 15 1.49 17 1.49 16 1.49 2 1.66
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.492- 5 1.49
11 0.641 0.270 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.112 0.514 0.732- 7 1.49
14 0.318 0.537 0.866- 7 1.48
15 0.434 0.725 0.326- 8 1.49
16 0.662 0.682 0.256- 8 1.49
17 0.610 0.708 0.494- 8 1.49
18 0.259 0.651 0.561- 4 0.98
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)
0.458542630 0.263291230 0.492769990
0.530616390 0.493665040 0.371008950
0.307039980 0.350366850 0.699462230
0.322161610 0.611139940 0.623471340
0.324087680 0.236821210 0.582465370
0.582832210 0.350276040 0.431041500
0.260311840 0.503792100 0.733698120
0.560359480 0.656520200 0.363121980
0.339208230 0.105318140 0.648889110
0.206433510 0.239628760 0.491608070
0.640628360 0.269799440 0.319291080
0.683803260 0.375423940 0.539147760
0.111661580 0.513680490 0.731660820
0.317990080 0.536576060 0.865892120
0.433820130 0.725482500 0.325879350
0.662008230 0.681722060 0.256484630
0.609855770 0.708103740 0.494220320
0.258725230 0.650910330 0.560945010
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)
0.45854263 0.26329123 0.49276999
0.53061639 0.49366504 0.37100895
0.30703998 0.35036685 0.69946223
0.32216161 0.61113994 0.62347134
0.32408768 0.23682121 0.58246537
0.58283221 0.35027604 0.43104150
0.26031184 0.50379210 0.73369812
0.56035948 0.65652020 0.36312198
0.33920823 0.10531814 0.64888911
0.20643351 0.23962876 0.49160807
0.64062836 0.26979944 0.31929108
0.68380326 0.37542394 0.53914776
0.11166158 0.51368049 0.73166082
0.31799008 0.53657606 0.86589212
0.43382013 0.72548250 0.32587935
0.66200823 0.68172206 0.25648463
0.60985577 0.70810374 0.49422032
0.25872523 0.65091033 0.56094501
position of ions in cartesian coordinates (Angst):
4.58542630 2.63291230 4.92769990
5.30616390 4.93665040 3.71008950
3.07039980 3.50366850 6.99462230
3.22161610 6.11139940 6.23471340
3.24087680 2.36821210 5.82465370
5.82832210 3.50276040 4.31041500
2.60311840 5.03792100 7.33698120
5.60359480 6.56520200 3.63121980
3.39208230 1.05318140 6.48889110
2.06433510 2.39628760 4.91608070
6.40628360 2.69799440 3.19291080
6.83803260 3.75423940 5.39147760
1.11661580 5.13680490 7.31660820
3.17990080 5.36576060 8.65892120
4.33820130 7.25482500 3.25879350
6.62008230 6.81722060 2.56484630
6.09855770 7.08103740 4.94220320
2.58725230 6.50910330 5.60945010
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3638512E+03 (-0.1432259E+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 = 870.36508346
-Hartree energ DENC = -2665.26760766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79336335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00047864
eigenvalues EBANDS = -273.76400887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.85116962 eV
energy without entropy = 363.85164827 energy(sigma->0) = 363.85132917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3638711E+03 (-0.3538176E+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 = 870.36508346
-Hartree energ DENC = -2665.26760766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79336335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00223163
eigenvalues EBANDS = -637.63781633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.01992756 eV
energy without entropy = -0.02215919 energy(sigma->0) = -0.02067144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9606778E+02 (-0.9576018E+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 = 870.36508346
-Hartree energ DENC = -2665.26760766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79336335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02222446
eigenvalues EBANDS = -733.72558515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08770355 eV
energy without entropy = -96.10992801 energy(sigma->0) = -96.09511170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4180341E+01 (-0.4168872E+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 = 870.36508346
-Hartree energ DENC = -2665.26760766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79336335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02588272
eigenvalues EBANDS = -737.90958453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26804467 eV
energy without entropy = -100.29392739 energy(sigma->0) = -100.27667224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8235885E-01 (-0.8232183E-01)
number of electron 50.0000109 magnetization
augmentation part 2.6705137 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2665.26760766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79336335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02553117
eigenvalues EBANDS = -737.99159184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35040352 eV
energy without entropy = -100.37593470 energy(sigma->0) = -100.35891391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8625013E+01 (-0.3101394E+01)
number of electron 50.0000095 magnetization
augmentation part 2.1089019 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2768.75252398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54487489
PAW double counting = 3104.42981781 -3042.84223264
entropy T*S EENTRO = 0.02821351
eigenvalues EBANDS = -631.13377489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72539066 eV
energy without entropy = -91.75360417 energy(sigma->0) = -91.73479516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8399050E+00 (-0.1828729E+00)
number of electron 50.0000094 magnetization
augmentation part 2.0216692 magnetization
Broyden mixing:
rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
1.1383 1.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2795.52801347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65044990
PAW double counting = 4729.87298297 -4668.39586219
entropy T*S EENTRO = 0.02793898
eigenvalues EBANDS = -605.51321650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88548566 eV
energy without entropy = -90.91342464 energy(sigma->0) = -90.89479866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3967489E+00 (-0.5652131E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0443508 magnetization
Broyden mixing:
rms(total) = 0.16894E+00 rms(broyden)= 0.16892E+00
rms(prec ) = 0.23391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.1817 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2810.95460498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89875241
PAW double counting = 5444.65599831 -5383.18166137
entropy T*S EENTRO = 0.02533404
eigenvalues EBANDS = -590.93278986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48873680 eV
energy without entropy = -90.51407084 energy(sigma->0) = -90.49718148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9643104E-01 (-0.1292599E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0477339 magnetization
Broyden mixing:
rms(total) = 0.44451E-01 rms(broyden)= 0.44429E-01
rms(prec ) = 0.91474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.3782 1.1116 1.1116 1.4119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2827.11699860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92238545
PAW double counting = 5740.89132947 -5679.47136885
entropy T*S EENTRO = 0.02298917
eigenvalues EBANDS = -575.64087704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39230576 eV
energy without entropy = -90.41529493 energy(sigma->0) = -90.39996882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8062627E-02 (-0.5206305E-02)
number of electron 50.0000094 magnetization
augmentation part 2.0377205 magnetization
Broyden mixing:
rms(total) = 0.35206E-01 rms(broyden)= 0.35191E-01
rms(prec ) = 0.62076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
2.0872 2.0872 0.9397 1.1380 1.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2835.39788649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27703594
PAW double counting = 5780.00555220 -5718.59967959
entropy T*S EENTRO = 0.02095079
eigenvalues EBANDS = -567.69045062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38424314 eV
energy without entropy = -90.40519392 energy(sigma->0) = -90.39122673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4054951E-02 (-0.1228931E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0431134 magnetization
Broyden mixing:
rms(total) = 0.13292E-01 rms(broyden)= 0.13282E-01
rms(prec ) = 0.36877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5117
2.6038 2.1176 1.0553 1.0553 1.1190 1.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2836.41991326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21207878
PAW double counting = 5722.28654092 -5660.84382450
entropy T*S EENTRO = 0.02119331
eigenvalues EBANDS = -566.64460799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38829809 eV
energy without entropy = -90.40949139 energy(sigma->0) = -90.39536252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2210823E-02 (-0.5747481E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0427019 magnetization
Broyden mixing:
rms(total) = 0.13071E-01 rms(broyden)= 0.13068E-01
rms(prec ) = 0.25685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
2.6932 2.6932 0.9347 1.1694 1.1694 1.0613 1.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2839.94132397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33326664
PAW double counting = 5731.43960352 -5669.99249562
entropy T*S EENTRO = 0.02018982
eigenvalues EBANDS = -563.24998395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39050891 eV
energy without entropy = -90.41069873 energy(sigma->0) = -90.39723885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.3661574E-02 (-0.3355943E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0413140 magnetization
Broyden mixing:
rms(total) = 0.83155E-02 rms(broyden)= 0.83092E-02
rms(prec ) = 0.15857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
3.1170 2.4236 1.8363 0.9395 1.1225 1.1225 1.0336 1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2841.35678671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33830032
PAW double counting = 5717.08259486 -5655.62836175
entropy T*S EENTRO = 0.01867780
eigenvalues EBANDS = -561.84882966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39417048 eV
energy without entropy = -90.41284828 energy(sigma->0) = -90.40039642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3654492E-02 (-0.1517060E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0405724 magnetization
Broyden mixing:
rms(total) = 0.69753E-02 rms(broyden)= 0.69726E-02
rms(prec ) = 0.10944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6765
4.1320 2.4717 2.2593 1.1686 1.1686 1.0053 0.9173 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.51908816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36789106
PAW double counting = 5725.91412763 -5664.45677332
entropy T*S EENTRO = 0.01781729
eigenvalues EBANDS = -560.72203413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39782497 eV
energy without entropy = -90.41564226 energy(sigma->0) = -90.40376407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1738223E-02 (-0.2740574E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0407525 magnetization
Broyden mixing:
rms(total) = 0.38378E-02 rms(broyden)= 0.38373E-02
rms(prec ) = 0.67195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
5.3419 2.7759 2.3900 1.0715 1.0715 0.9305 1.2355 1.2355 1.1301 1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.90659888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36918937
PAW double counting = 5721.43860498 -5659.98127184
entropy T*S EENTRO = 0.01762252
eigenvalues EBANDS = -560.33734401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39956320 eV
energy without entropy = -90.41718572 energy(sigma->0) = -90.40543737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2232782E-02 (-0.7111096E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0413359 magnetization
Broyden mixing:
rms(total) = 0.33114E-02 rms(broyden)= 0.33082E-02
rms(prec ) = 0.47510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7883
5.8311 2.7926 2.3968 1.0696 1.0696 1.3447 1.1774 1.1774 1.0951 0.9439
0.7737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.95956157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35913972
PAW double counting = 5720.90274583 -5659.44522770
entropy T*S EENTRO = 0.01761124
eigenvalues EBANDS = -560.27673815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40179598 eV
energy without entropy = -90.41940722 energy(sigma->0) = -90.40766639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4067715E-03 (-0.5976927E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0413694 magnetization
Broyden mixing:
rms(total) = 0.24809E-02 rms(broyden)= 0.24807E-02
rms(prec ) = 0.35841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7545
5.9954 2.7993 2.4472 1.1723 1.1723 1.1793 1.1793 1.2291 1.2291 0.9609
0.8451 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.96484178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35809160
PAW double counting = 5720.84985319 -5659.39240201
entropy T*S EENTRO = 0.01743616
eigenvalues EBANDS = -560.27057456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40220275 eV
energy without entropy = -90.41963891 energy(sigma->0) = -90.40801480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.5877248E-03 (-0.3064201E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0409819 magnetization
Broyden mixing:
rms(total) = 0.19822E-02 rms(broyden)= 0.19792E-02
rms(prec ) = 0.27636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
6.6614 3.2493 2.4686 2.1876 1.1157 1.1157 1.1426 1.1426 1.0126 1.0126
0.9218 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.97559088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35725971
PAW double counting = 5722.11152996 -5660.65436515
entropy T*S EENTRO = 0.01712222
eigenvalues EBANDS = -560.25898099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40279048 eV
energy without entropy = -90.41991270 energy(sigma->0) = -90.40849788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2506252E-03 (-0.6217553E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0411340 magnetization
Broyden mixing:
rms(total) = 0.89456E-03 rms(broyden)= 0.89437E-03
rms(prec ) = 0.12838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8925
7.3809 3.8506 2.5991 2.2747 1.0547 1.0547 1.3459 1.1284 1.1284 0.9757
0.9757 0.9601 0.9114 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.93019102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35367714
PAW double counting = 5721.38414031 -5659.92684671
entropy T*S EENTRO = 0.01716460
eigenvalues EBANDS = -560.30122007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40304110 eV
energy without entropy = -90.42020571 energy(sigma->0) = -90.40876264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.1062274E-03 (-0.2055565E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0411384 magnetization
Broyden mixing:
rms(total) = 0.40421E-03 rms(broyden)= 0.40383E-03
rms(prec ) = 0.67944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
7.5971 4.2825 2.6564 2.3156 1.7146 1.0757 1.0757 0.9475 0.9475 1.1647
1.1647 1.0699 0.8944 0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.93228363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35390084
PAW double counting = 5721.82151320 -5660.36423972
entropy T*S EENTRO = 0.01713357
eigenvalues EBANDS = -560.29940624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40314733 eV
energy without entropy = -90.42028090 energy(sigma->0) = -90.40885852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.7324700E-04 (-0.1459548E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0411537 magnetization
Broyden mixing:
rms(total) = 0.32134E-03 rms(broyden)= 0.32095E-03
rms(prec ) = 0.48494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9829
7.9705 4.7961 2.7407 2.5821 2.1562 1.0652 1.0652 1.3958 0.9821 0.9821
1.1258 1.1258 0.9753 0.9753 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.92247567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35378471
PAW double counting = 5721.58347501 -5660.12618595
entropy T*S EENTRO = 0.01712044
eigenvalues EBANDS = -560.30917377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40322058 eV
energy without entropy = -90.42034101 energy(sigma->0) = -90.40892739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2810840E-04 (-0.5405425E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0411800 magnetization
Broyden mixing:
rms(total) = 0.30953E-03 rms(broyden)= 0.30942E-03
rms(prec ) = 0.43033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
8.0810 4.9885 2.8924 2.3805 2.3805 1.0893 1.0893 1.5164 0.9741 0.9741
1.1574 1.1574 1.1445 0.9242 0.9242 0.9638 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.91128063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35342767
PAW double counting = 5721.31994950 -5659.86260042
entropy T*S EENTRO = 0.01707477
eigenvalues EBANDS = -560.32005423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40324868 eV
energy without entropy = -90.42032345 energy(sigma->0) = -90.40894027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6472455E-05 (-0.4264401E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0411800 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.36508346
-Hartree energ DENC = -2842.91221233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35355061
PAW double counting = 5721.38806464 -5659.93073612
entropy T*S EENTRO = 0.01702928
eigenvalues EBANDS = -560.31918589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40325516 eV
energy without entropy = -90.42028444 energy(sigma->0) = -90.40893158
--------------------------------------------------------------------------------------------------------
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 -79.6221 2 -79.5485 3 -79.6353 4 -79.6793 5 -93.0515
6 -93.0453 7 -92.9859 8 -92.6770 9 -39.6123 10 -39.6021
11 -39.5250 12 -39.5381 13 -39.6700 14 -39.6157 15 -39.6904
16 -39.5808 17 -39.5970 18 -43.9778
E-fermi : -5.7224 XC(G=0): -2.6633 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2195 2.00000
2 -23.9326 2.00000
3 -23.6062 2.00000
4 -23.2782 2.00000
5 -14.0539 2.00000
6 -13.2975 2.00000
7 -12.4906 2.00000
8 -11.5161 2.00000
9 -10.4393 2.00000
10 -9.9075 2.00000
11 -9.3855 2.00000
12 -9.1698 2.00000
13 -8.9976 2.00000
14 -8.7351 2.00000
15 -8.2063 2.00000
16 -8.0549 2.00000
17 -7.8183 2.00000
18 -7.5686 2.00000
19 -7.2344 2.00000
20 -6.8581 2.00000
21 -6.6686 2.00000
22 -6.3828 2.00003
23 -6.3327 2.00014
24 -6.1114 2.01902
25 -5.8815 1.97785
26 -0.1059 0.00000
27 0.1939 0.00000
28 0.5921 0.00000
29 0.6560 0.00000
30 0.7133 0.00000
31 1.1312 0.00000
32 1.4644 0.00000
33 1.5301 0.00000
34 1.6545 0.00000
35 1.6676 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.9332 2.00000
3 -23.6067 2.00000
4 -23.2787 2.00000
5 -14.0542 2.00000
6 -13.2979 2.00000
7 -12.4911 2.00000
8 -11.5166 2.00000
9 -10.4380 2.00000
10 -9.9088 2.00000
11 -9.3874 2.00000
12 -9.1696 2.00000
13 -8.9968 2.00000
14 -8.7361 2.00000
15 -8.2070 2.00000
16 -8.0552 2.00000
17 -7.8190 2.00000
18 -7.5686 2.00000
19 -7.2360 2.00000
20 -6.8595 2.00000
21 -6.6692 2.00000
22 -6.3847 2.00003
23 -6.3340 2.00013
24 -6.1076 2.02017
25 -5.8866 1.99041
26 0.0224 0.00000
27 0.2707 0.00000
28 0.5186 0.00000
29 0.6187 0.00000
30 0.7409 0.00000
31 0.9601 0.00000
32 1.2691 0.00000
33 1.4542 0.00000
34 1.6715 0.00000
35 1.7600 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.9333 2.00000
3 -23.6067 2.00000
4 -23.2787 2.00000
5 -14.0538 2.00000
6 -13.2978 2.00000
7 -12.4920 2.00000
8 -11.5167 2.00000
9 -10.4365 2.00000
10 -9.9087 2.00000
11 -9.3885 2.00000
12 -9.1719 2.00000
13 -8.9958 2.00000
14 -8.7330 2.00000
15 -8.2070 2.00000
16 -8.0587 2.00000
17 -7.8207 2.00000
18 -7.5707 2.00000
19 -7.2337 2.00000
20 -6.8614 2.00000
21 -6.6672 2.00000
22 -6.3841 2.00003
23 -6.3283 2.00016
24 -6.1143 2.01818
25 -5.8792 1.97174
26 -0.0757 0.00000
27 0.2597 0.00000
28 0.5094 0.00000
29 0.6705 0.00000
30 0.9160 0.00000
31 1.0456 0.00000
32 1.1136 0.00000
33 1.5715 0.00000
34 1.6065 0.00000
35 1.6867 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9332 2.00000
3 -23.6066 2.00000
4 -23.2786 2.00000
5 -14.0543 2.00000
6 -13.2976 2.00000
7 -12.4913 2.00000
8 -11.5166 2.00000
9 -10.4392 2.00000
10 -9.9079 2.00000
11 -9.3864 2.00000
12 -9.1711 2.00000
13 -8.9962 2.00000
14 -8.7371 2.00000
15 -8.2046 2.00000
16 -8.0568 2.00000
17 -7.8186 2.00000
18 -7.5698 2.00000
19 -7.2367 2.00000
20 -6.8581 2.00000
21 -6.6679 2.00000
22 -6.3835 2.00003
23 -6.3337 2.00014
24 -6.1126 2.01868
25 -5.8822 1.97957
26 -0.0708 0.00000
27 0.2161 0.00000
28 0.5344 0.00000
29 0.6976 0.00000
30 0.7756 0.00000
31 1.0850 0.00000
32 1.2846 0.00000
33 1.4986 0.00000
34 1.5189 0.00000
35 1.7513 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.9332 2.00000
3 -23.6066 2.00000
4 -23.2787 2.00000
5 -14.0538 2.00000
6 -13.2977 2.00000
7 -12.4920 2.00000
8 -11.5169 2.00000
9 -10.4350 2.00000
10 -9.9096 2.00000
11 -9.3899 2.00000
12 -9.1712 2.00000
13 -8.9945 2.00000
14 -8.7335 2.00000
15 -8.2071 2.00000
16 -8.0585 2.00000
17 -7.8209 2.00000
18 -7.5700 2.00000
19 -7.2345 2.00000
20 -6.8620 2.00000
21 -6.6670 2.00000
22 -6.3847 2.00003
23 -6.3293 2.00015
24 -6.1096 2.01955
25 -5.8835 1.98286
26 0.0403 0.00000
27 0.3042 0.00000
28 0.5384 0.00000
29 0.6504 0.00000
30 0.8182 0.00000
31 1.0156 0.00000
32 1.1826 0.00000
33 1.3499 0.00000
34 1.4549 0.00000
35 1.6771 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.9331 2.00000
3 -23.6067 2.00000
4 -23.2787 2.00000
5 -14.0539 2.00000
6 -13.2975 2.00000
7 -12.4922 2.00000
8 -11.5166 2.00000
9 -10.4361 2.00000
10 -9.9087 2.00000
11 -9.3889 2.00000
12 -9.1728 2.00000
13 -8.9936 2.00000
14 -8.7345 2.00000
15 -8.2046 2.00000
16 -8.0601 2.00000
17 -7.8203 2.00000
18 -7.5711 2.00000
19 -7.2353 2.00000
20 -6.8607 2.00000
21 -6.6659 2.00000
22 -6.3842 2.00003
23 -6.3288 2.00016
24 -6.1147 2.01807
25 -5.8791 1.97127
26 -0.0703 0.00000
27 0.2651 0.00000
28 0.5943 0.00000
29 0.6957 0.00000
30 0.8426 0.00000
31 1.0501 0.00000
32 1.2665 0.00000
33 1.3726 0.00000
34 1.5426 0.00000
35 1.6508 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.9332 2.00000
3 -23.6066 2.00000
4 -23.2787 2.00000
5 -14.0543 2.00000
6 -13.2976 2.00000
7 -12.4914 2.00000
8 -11.5166 2.00000
9 -10.4377 2.00000
10 -9.9087 2.00000
11 -9.3877 2.00000
12 -9.1704 2.00000
13 -8.9949 2.00000
14 -8.7375 2.00000
15 -8.2047 2.00000
16 -8.0566 2.00000
17 -7.8187 2.00000
18 -7.5690 2.00000
19 -7.2376 2.00000
20 -6.8587 2.00000
21 -6.6680 2.00000
22 -6.3847 2.00003
23 -6.3346 2.00013
24 -6.1078 2.02011
25 -5.8866 1.99035
26 0.0214 0.00000
27 0.2785 0.00000
28 0.5822 0.00000
29 0.6520 0.00000
30 0.8053 0.00000
31 1.0343 0.00000
32 1.2395 0.00000
33 1.3708 0.00000
34 1.4786 0.00000
35 1.6948 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2195 2.00000
2 -23.9328 2.00000
3 -23.6062 2.00000
4 -23.2783 2.00000
5 -14.0538 2.00000
6 -13.2973 2.00000
7 -12.4920 2.00000
8 -11.5163 2.00000
9 -10.4344 2.00000
10 -9.9094 2.00000
11 -9.3900 2.00000
12 -9.1717 2.00000
13 -8.9923 2.00000
14 -8.7345 2.00000
15 -8.2043 2.00000
16 -8.0594 2.00000
17 -7.8203 2.00000
18 -7.5698 2.00000
19 -7.2357 2.00000
20 -6.8607 2.00000
21 -6.6652 2.00000
22 -6.3845 2.00003
23 -6.3293 2.00015
24 -6.1094 2.01961
25 -5.8828 1.98116
26 0.0326 0.00000
27 0.3033 0.00000
28 0.5671 0.00000
29 0.6856 0.00000
30 0.9129 0.00000
31 1.0871 0.00000
32 1.2076 0.00000
33 1.3594 0.00000
34 1.4051 0.00000
35 1.6740 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 -0.030 -0.014 0.005 0.038 0.017 -0.006
-16.752 20.554 0.038 0.017 -0.006 -0.048 -0.022 0.008
-0.030 0.038 -10.235 0.026 -0.049 12.640 -0.035 0.066
-0.014 0.017 0.026 -10.244 0.068 -0.035 12.653 -0.091
0.005 -0.006 -0.049 0.068 -10.320 0.066 -0.091 12.753
0.038 -0.048 12.640 -0.035 0.066 -15.529 0.047 -0.088
0.017 -0.022 -0.035 12.653 -0.091 0.047 -15.546 0.122
-0.006 0.008 0.066 -0.091 12.753 -0.088 0.122 -15.681
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.103 0.047 -0.018 0.041 0.019 -0.007
0.582 0.140 0.096 0.044 -0.016 0.018 0.009 -0.003
0.103 0.096 2.280 -0.054 0.098 0.284 -0.036 0.067
0.047 0.044 -0.054 2.310 -0.136 -0.036 0.299 -0.093
-0.018 -0.016 0.098 -0.136 2.453 0.067 -0.093 0.400
0.041 0.018 0.284 -0.036 0.067 0.040 -0.010 0.019
0.019 0.009 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.093 0.400 0.019 -0.026 0.074
------------------------ 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 -88.05935 909.94625 48.47609 36.56318 -147.58424 -608.36399
Hartree 671.52420 1361.27475 810.12187 19.54919 -72.48425 -454.86369
E(xc) -204.18786 -203.55807 -204.25997 0.02855 -0.24814 -0.23150
Local -1166.02186 -2829.72391 -1443.42065 -57.90736 207.45648 1059.06820
n-local 15.70474 16.67737 17.08766 -0.53701 -0.28456 0.71457
augment 7.53434 6.76425 7.45920 0.25155 0.68647 -0.16877
Kinetic 752.84756 727.99835 753.79713 1.96210 12.53093 3.71420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1251803 -3.0879413 -3.2056206 -0.0897982 0.0726910 -0.1309754
in kB -5.0070931 -4.9474296 -5.1359727 -0.1438726 0.1164639 -0.2098459
external PRESSURE = -5.0301651 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
-----------------------------------------------------------------------------------------------
-.404E+02 0.157E+03 0.534E+02 0.425E+02 -.169E+03 -.590E+02 -.204E+01 0.123E+02 0.556E+01 -.638E-03 -.625E-04 0.607E-03
-.148E+02 -.416E+02 0.129E+03 -.122E+01 0.384E+02 -.140E+03 0.161E+02 0.329E+01 0.104E+02 -.905E-04 0.606E-03 0.407E-03
0.480E+02 0.834E+02 -.159E+03 -.417E+02 -.912E+02 0.176E+03 -.629E+01 0.769E+01 -.165E+02 -.935E-03 0.721E-03 0.797E-03
-.125E+02 -.164E+03 -.107E+02 0.500E+02 0.169E+03 0.153E+02 -.377E+02 -.478E+01 -.484E+01 -.142E-02 0.484E-03 0.114E-02
0.979E+02 0.146E+03 0.587E+01 -.100E+03 -.148E+03 -.632E+01 0.254E+01 0.259E+01 0.359E+00 -.327E-03 -.168E-03 0.129E-03
-.156E+03 0.642E+02 0.328E+02 0.160E+03 -.649E+02 -.330E+02 -.375E+01 0.633E+00 0.227E+00 -.355E-03 -.363E-03 0.533E-03
0.982E+02 -.541E+02 -.136E+03 -.100E+03 0.559E+02 0.138E+03 0.205E+01 -.172E+01 -.201E+01 -.843E-03 0.802E-03 0.836E-03
-.498E+02 -.141E+03 0.466E+02 0.507E+02 0.144E+03 -.467E+02 -.949E+00 -.358E+01 0.155E+00 -.374E-03 0.637E-03 0.105E-03
0.400E+01 0.459E+02 -.206E+02 -.366E+01 -.488E+02 0.221E+02 -.342E+00 0.287E+01 -.145E+01 -.122E-03 -.722E-04 0.110E-03
0.441E+02 0.157E+02 0.275E+02 -.467E+02 -.156E+02 -.295E+02 0.249E+01 -.480E-01 0.194E+01 -.590E-04 0.534E-04 0.956E-04
-.293E+02 0.284E+02 0.355E+02 0.305E+02 -.300E+02 -.378E+02 -.121E+01 0.170E+01 0.236E+01 -.476E-04 0.244E-04 -.516E-05
-.446E+02 0.122E+01 -.267E+02 0.466E+02 -.738E+00 0.289E+02 -.207E+01 -.505E+00 -.223E+01 0.502E-04 0.570E-04 0.174E-03
0.496E+02 -.799E+01 -.128E+02 -.528E+02 0.816E+01 0.128E+02 0.312E+01 -.204E+00 0.207E-01 0.110E-03 0.908E-04 0.760E-04
-.662E+01 -.148E+02 -.474E+02 0.792E+01 0.155E+02 0.503E+02 -.127E+01 -.721E+00 -.290E+01 -.152E-03 0.568E-04 -.393E-04
0.240E+02 -.301E+02 0.206E+02 -.266E+02 0.315E+02 -.214E+02 0.263E+01 -.145E+01 0.796E+00 -.159E-03 0.204E-04 0.888E-05
-.293E+02 -.183E+02 0.301E+02 0.314E+02 0.189E+02 -.323E+02 -.209E+01 -.517E+00 0.221E+01 -.613E-04 -.955E-05 -.579E-04
-.239E+02 -.280E+02 -.239E+02 0.250E+02 0.290E+02 0.266E+02 -.994E+00 -.107E+01 -.275E+01 -.968E-04 0.160E-04 0.116E-03
0.665E+02 -.550E+02 0.583E+02 -.714E+02 0.584E+02 -.635E+02 0.512E+01 -.347E+01 0.531E+01 -.266E-03 0.642E-04 0.779E-04
-----------------------------------------------------------------------------------------------
0.247E+02 -.130E+02 0.327E+01 -.142E-13 0.924E-13 -.355E-13 -.247E+02 0.130E+02 -.328E+01 -.579E-02 0.296E-02 0.510E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58543 2.63291 4.92770 0.047021 0.039475 -0.054004
5.30616 4.93665 3.71009 0.043729 0.098082 -0.000908
3.07040 3.50367 6.99462 -0.020110 -0.034278 0.045177
3.22162 6.11140 6.23471 -0.196400 0.171283 -0.180073
3.24088 2.36821 5.82465 0.113978 0.006625 -0.092978
5.82832 3.50276 4.31041 0.080550 -0.066998 0.029776
2.60312 5.03792 7.33698 0.006263 0.085067 -0.003510
5.60359 6.56520 3.63122 -0.000238 -0.192253 0.016382
3.39208 1.05318 6.48889 -0.008308 -0.059186 0.046165
2.06434 2.39629 4.91608 -0.065576 0.010378 -0.031997
6.40628 2.69799 3.19291 -0.035630 0.065537 0.088705
6.83803 3.75424 5.39148 -0.094747 -0.017773 -0.094579
1.11662 5.13680 7.31661 -0.061725 -0.033820 0.016035
3.17990 5.36576 8.65892 0.025164 0.015958 0.071262
4.33820 7.25482 3.25879 -0.057033 0.007741 0.013018
6.62008 6.81722 2.56485 0.000508 0.028751 0.035006
6.09856 7.08104 4.94220 0.020202 -0.008249 -0.044750
2.58725 6.50910 5.60945 0.202352 -0.116339 0.141272
-----------------------------------------------------------------------------------
total drift: 0.011578 -0.020218 -0.007622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4032551560 eV
energy without entropy= -90.4202844378 energy(sigma->0) = -90.40893158
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.235 2.969 0.005 4.209
3 1.237 2.977 0.005 4.218
4 1.245 2.941 0.010 4.197
5 0.671 0.961 0.311 1.943
6 0.668 0.953 0.309 1.931
7 0.675 0.965 0.301 1.942
8 0.687 0.973 0.199 1.860
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 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 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.158
User time (sec): 160.831
System time (sec): 1.328
Elapsed time (sec): 162.511
Maximum memory used (kb): 891660.
Average memory used (kb): N/A
Minor page faults: 160540
Major page faults: 0
Voluntary context switches: 5455