./iterations/neb0_image07_iter188_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 05:15:41
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 0.472 0.238 0.495- 6 1.63 5 1.64
2 0.599 0.463 0.420- 6 1.64 8 1.65
3 0.305 0.348 0.681- 5 1.65 7 1.65
4 0.353 0.544 0.505- 8 1.65 7 1.65
5 0.333 0.221 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.303 0.451- 12 1.49 11 1.49 1 1.63 2 1.64
7 0.291 0.510 0.654- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.591 0.437- 16 1.48 17 1.48 2 1.65 4 1.65
9 0.346 0.100 0.664- 5 1.48
10 0.222 0.212 0.481- 5 1.49
11 0.664 0.236 0.327- 6 1.49
12 0.712 0.286 0.563- 6 1.49
13 0.147 0.549 0.655- 7 1.49
14 0.369 0.583 0.759- 7 1.49
15 0.346 0.907 0.499- 18 0.75
16 0.465 0.643 0.301- 8 1.48
17 0.558 0.692 0.526- 8 1.48
18 0.317 0.848 0.535- 15 0.75
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)
0.472374470 0.237618610 0.495102240
0.598553490 0.463081590 0.420343250
0.304885470 0.347869630 0.680721220
0.353216110 0.544014770 0.504849980
0.332741420 0.220618470 0.579461980
0.615467240 0.302828490 0.451000200
0.291142490 0.510290030 0.653863520
0.495794600 0.590517290 0.436671990
0.345656610 0.099915380 0.664013330
0.221884520 0.211736640 0.480542190
0.663874390 0.236236860 0.327253810
0.712179440 0.285761350 0.562529640
0.147444120 0.549425680 0.655032390
0.368572430 0.582805550 0.758971750
0.345850910 0.907140250 0.498728350
0.465249740 0.642634100 0.301372750
0.558398780 0.691624690 0.525541390
0.316799730 0.848398430 0.535057850
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)
0.47237447 0.23761861 0.49510224
0.59855349 0.46308159 0.42034325
0.30488547 0.34786963 0.68072122
0.35321611 0.54401477 0.50484998
0.33274142 0.22061847 0.57946198
0.61546724 0.30282849 0.45100020
0.29114249 0.51029003 0.65386352
0.49579460 0.59051729 0.43667199
0.34565661 0.09991538 0.66401333
0.22188452 0.21173664 0.48054219
0.66387439 0.23623686 0.32725381
0.71217944 0.28576135 0.56252964
0.14744412 0.54942568 0.65503239
0.36857243 0.58280555 0.75897175
0.34585091 0.90714025 0.49872835
0.46524974 0.64263410 0.30137275
0.55839878 0.69162469 0.52554139
0.31679973 0.84839843 0.53505785
position of ions in cartesian coordinates (Angst):
4.72374470 2.37618610 4.95102240
5.98553490 4.63081590 4.20343250
3.04885470 3.47869630 6.80721220
3.53216110 5.44014770 5.04849980
3.32741420 2.20618470 5.79461980
6.15467240 3.02828490 4.51000200
2.91142490 5.10290030 6.53863520
4.95794600 5.90517290 4.36671990
3.45656610 0.99915380 6.64013330
2.21884520 2.11736640 4.80542190
6.63874390 2.36236860 3.27253810
7.12179440 2.85761350 5.62529640
1.47444120 5.49425680 6.55032390
3.68572430 5.82805550 7.58971750
3.45850910 9.07140250 4.98728350
4.65249740 6.42634100 3.01372750
5.58398780 6.91624690 5.25541390
3.16799730 8.48398430 5.35057850
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4065 (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) : 0.3716706E+03 (-0.1432547E+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 = 1110.51409348
-Hartree energ DENC = -2901.38077674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19794646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00073825
eigenvalues EBANDS = -270.38621253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.67060692 eV
energy without entropy = 371.66986867 energy(sigma->0) = 371.67036084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682933E+03 (-0.3557094E+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 = 1110.51409348
-Hartree energ DENC = -2901.38077674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19794646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00866431
eigenvalues EBANDS = -638.68742297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37732254 eV
energy without entropy = 3.36865822 energy(sigma->0) = 3.37443443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9985672E+02 (-0.9953500E+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 = 1110.51409348
-Hartree energ DENC = -2901.38077674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19794646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01594456
eigenvalues EBANDS = -738.55142240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47939664 eV
energy without entropy = -96.49534120 energy(sigma->0) = -96.48471149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4608279E+01 (-0.4596373E+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 = 1110.51409348
-Hartree energ DENC = -2901.38077674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19794646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02072248
eigenvalues EBANDS = -743.16447981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08767613 eV
energy without entropy = -101.10839862 energy(sigma->0) = -101.09458363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9423425E-01 (-0.9417465E-01)
number of electron 49.9999941 magnetization
augmentation part 2.6913753 magnetization
Broyden mixing:
rms(total) = 0.22678E+01 rms(broyden)= 0.22669E+01
rms(prec ) = 0.27688E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -2901.38077674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19794646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02041466
eigenvalues EBANDS = -743.25840624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18191038 eV
energy without entropy = -101.20232504 energy(sigma->0) = -101.18871527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8608109E+01 (-0.3054407E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1256728 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
1.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3002.74353086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00203859
PAW double counting = 3157.06651555 -3095.44539586
entropy T*S EENTRO = 0.02176311
eigenvalues EBANDS = -638.62443615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57380096 eV
energy without entropy = -92.59556407 energy(sigma->0) = -92.58105533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8557087E+00 (-0.1736290E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0388132 magnetization
Broyden mixing:
rms(total) = 0.47909E+00 rms(broyden)= 0.47902E+00
rms(prec ) = 0.58245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1145 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3029.40145585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18242003
PAW double counting = 4880.37703520 -4818.88218485
entropy T*S EENTRO = 0.01894013
eigenvalues EBANDS = -613.16209164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71809230 eV
energy without entropy = -91.73703243 energy(sigma->0) = -91.72440568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3710021E+00 (-0.5282188E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0582956 magnetization
Broyden mixing:
rms(total) = 0.16351E+00 rms(broyden)= 0.16350E+00
rms(prec ) = 0.22226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.1996 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3044.89717671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46489997
PAW double counting = 5646.34875168 -5584.86409794
entropy T*S EENTRO = 0.01607363
eigenvalues EBANDS = -598.56478546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34709017 eV
energy without entropy = -91.36316380 energy(sigma->0) = -91.35244804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8144819E-01 (-0.1313737E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0605959 magnetization
Broyden mixing:
rms(total) = 0.41979E-01 rms(broyden)= 0.41958E-01
rms(prec ) = 0.84627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
2.4310 1.0993 1.0993 1.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3060.65414655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46418181
PAW double counting = 5950.28545856 -5888.85485302
entropy T*S EENTRO = 0.01530481
eigenvalues EBANDS = -583.67083226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26564197 eV
energy without entropy = -91.28094678 energy(sigma->0) = -91.27074358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8385968E-02 (-0.4211113E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0503216 magnetization
Broyden mixing:
rms(total) = 0.29373E-01 rms(broyden)= 0.29362E-01
rms(prec ) = 0.52519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
2.4947 2.4947 0.9580 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3070.31765412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84063082
PAW double counting = 5965.15431241 -5903.73747601
entropy T*S EENTRO = 0.01565851
eigenvalues EBANDS = -574.36197229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25725601 eV
energy without entropy = -91.27291452 energy(sigma->0) = -91.26247551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4280581E-02 (-0.1181969E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0570093 magnetization
Broyden mixing:
rms(total) = 0.13950E-01 rms(broyden)= 0.13943E-01
rms(prec ) = 0.29433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
2.7532 1.9361 1.7781 0.9636 1.1734 1.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3071.83486270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76039626
PAW double counting = 5886.20933950 -5824.74691441
entropy T*S EENTRO = 0.01581629
eigenvalues EBANDS = -572.81455621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26153659 eV
energy without entropy = -91.27735288 energy(sigma->0) = -91.26680869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2820980E-02 (-0.2452073E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0565997 magnetization
Broyden mixing:
rms(total) = 0.92996E-02 rms(broyden)= 0.92990E-02
rms(prec ) = 0.18618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8042
3.7041 2.5480 2.0831 1.1579 1.1579 0.9610 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3074.67066862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86048463
PAW double counting = 5906.59660637 -5845.13399357
entropy T*S EENTRO = 0.01565918
eigenvalues EBANDS = -570.08169024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26435757 eV
energy without entropy = -91.28001675 energy(sigma->0) = -91.26957729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3945382E-02 (-0.1630878E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0552618 magnetization
Broyden mixing:
rms(total) = 0.50714E-02 rms(broyden)= 0.50690E-02
rms(prec ) = 0.93835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7353
3.7756 2.4661 2.1412 0.9365 1.1297 1.1297 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3076.48638696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87451043
PAW double counting = 5901.43120824 -5839.96491608
entropy T*S EENTRO = 0.01564642
eigenvalues EBANDS = -568.28760967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26830295 eV
energy without entropy = -91.28394936 energy(sigma->0) = -91.27351842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2823668E-02 (-0.6471004E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0562324 magnetization
Broyden mixing:
rms(total) = 0.39140E-02 rms(broyden)= 0.39121E-02
rms(prec ) = 0.66175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
5.0975 2.4786 2.4786 1.1337 1.1337 0.9094 1.0394 1.2444 1.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3076.76547414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86974826
PAW double counting = 5903.32303178 -5841.85684563
entropy T*S EENTRO = 0.01589739
eigenvalues EBANDS = -568.00672894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27112662 eV
energy without entropy = -91.28702401 energy(sigma->0) = -91.27642575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1816402E-02 (-0.3984415E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0549723 magnetization
Broyden mixing:
rms(total) = 0.32460E-02 rms(broyden)= 0.32444E-02
rms(prec ) = 0.47977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
5.7737 2.7275 2.1843 1.9314 1.1332 1.1332 0.9398 0.9398 0.9564 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3077.22880096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88272375
PAW double counting = 5910.34937492 -5848.88760239
entropy T*S EENTRO = 0.01590169
eigenvalues EBANDS = -567.55378471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27294302 eV
energy without entropy = -91.28884471 energy(sigma->0) = -91.27824358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8943205E-03 (-0.1324056E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0550963 magnetization
Broyden mixing:
rms(total) = 0.13060E-02 rms(broyden)= 0.13049E-02
rms(prec ) = 0.23965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0077
6.8572 3.1741 2.5380 1.9462 1.1747 1.1747 1.2319 0.9517 0.9951 1.0205
1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3077.15724315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87315299
PAW double counting = 5906.75653767 -5845.29336425
entropy T*S EENTRO = 0.01582924
eigenvalues EBANDS = -567.61799451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27383734 eV
energy without entropy = -91.28966658 energy(sigma->0) = -91.27911375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8643530E-03 (-0.1233051E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0553602 magnetization
Broyden mixing:
rms(total) = 0.14007E-02 rms(broyden)= 0.14001E-02
rms(prec ) = 0.18698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9841
6.9803 3.3786 2.5460 2.1470 1.5696 1.0260 1.0260 1.1525 1.1525 0.9226
0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3077.12628639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87050019
PAW double counting = 5906.26446091 -5844.80029194
entropy T*S EENTRO = 0.01578830
eigenvalues EBANDS = -567.64811744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27470169 eV
energy without entropy = -91.29048999 energy(sigma->0) = -91.27996446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2242017E-03 (-0.2311282E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0553382 magnetization
Broyden mixing:
rms(total) = 0.68396E-03 rms(broyden)= 0.68373E-03
rms(prec ) = 0.90125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
7.1283 3.5354 2.4735 2.4735 1.0914 1.0914 1.4369 1.1576 1.1576 1.1955
1.1554 0.9011 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3077.10147591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86872131
PAW double counting = 5904.86127153 -5843.39675966
entropy T*S EENTRO = 0.01583913
eigenvalues EBANDS = -567.67176697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27492589 eV
energy without entropy = -91.29076502 energy(sigma->0) = -91.28020560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1068085E-03 (-0.2814062E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0553479 magnetization
Broyden mixing:
rms(total) = 0.77685E-03 rms(broyden)= 0.77634E-03
rms(prec ) = 0.99564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9923
7.4752 4.1557 2.5077 2.5077 1.7947 1.0999 1.0999 1.1664 1.1664 1.0774
1.0774 0.9266 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3077.08471131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86796923
PAW double counting = 5904.75596505 -5843.29129945
entropy T*S EENTRO = 0.01585721
eigenvalues EBANDS = -567.68805810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27503270 eV
energy without entropy = -91.29088991 energy(sigma->0) = -91.28031844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3461171E-04 (-0.4721474E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0552670 magnetization
Broyden mixing:
rms(total) = 0.32346E-03 rms(broyden)= 0.32333E-03
rms(prec ) = 0.43118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9828
7.6781 4.5597 2.7464 2.4530 1.9725 1.0743 1.0743 1.1615 1.1615 1.0837
1.0837 0.9627 0.9095 0.9102 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3077.09483905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86895598
PAW double counting = 5905.24387438 -5843.77939726
entropy T*S EENTRO = 0.01583144
eigenvalues EBANDS = -567.67873748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27506731 eV
energy without entropy = -91.29089875 energy(sigma->0) = -91.28034446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1890366E-04 (-0.5058043E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0552183 magnetization
Broyden mixing:
rms(total) = 0.11756E-03 rms(broyden)= 0.11706E-03
rms(prec ) = 0.17546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
7.8730 4.7759 2.7832 2.6382 1.8781 1.8781 1.0861 1.0861 1.1260 1.1260
1.0727 1.0727 0.9202 0.9202 0.9506 0.9506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3077.09976784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86941927
PAW double counting = 5905.38394439 -5843.91953295
entropy T*S EENTRO = 0.01582646
eigenvalues EBANDS = -567.67422023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27508622 eV
energy without entropy = -91.29091268 energy(sigma->0) = -91.28036171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1530846E-04 (-0.1784862E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0552245 magnetization
Broyden mixing:
rms(total) = 0.82687E-04 rms(broyden)= 0.82636E-04
rms(prec ) = 0.10904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0011
8.0038 4.9859 3.0784 2.5044 2.3246 1.9259 1.0788 1.0788 1.1562 1.1562
0.9378 0.9378 1.0722 1.0722 0.9280 0.9280 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3077.09896028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86936745
PAW double counting = 5905.43593367 -5843.97165158
entropy T*S EENTRO = 0.01583029
eigenvalues EBANDS = -567.67486575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27510153 eV
energy without entropy = -91.29093182 energy(sigma->0) = -91.28037829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1818285E-05 (-0.4193139E-07)
number of electron 49.9999951 magnetization
augmentation part 2.0552245 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.51409348
-Hartree energ DENC = -3077.09952167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86940225
PAW double counting = 5905.45590640 -5843.99166112
entropy T*S EENTRO = 0.01583059
eigenvalues EBANDS = -567.67430448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27510335 eV
energy without entropy = -91.29093394 energy(sigma->0) = -91.28038021
--------------------------------------------------------------------------------------------------------
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 -79.7306 2 -79.7044 3 -79.6791 4 -79.7883 5 -93.1191
6 -93.1251 7 -93.2049 8 -93.1579 9 -39.6805 10 -39.6480
11 -39.6762 12 -39.6215 13 -39.7566 14 -39.7613 15 -40.5899
16 -39.7343 17 -39.7155 18 -40.5872
E-fermi : -5.7240 XC(G=0): -2.5770 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3772 2.00000
2 -23.8357 2.00000
3 -23.7904 2.00000
4 -23.2680 2.00000
5 -14.2265 2.00000
6 -13.1328 2.00000
7 -12.9297 2.00000
8 -11.0269 2.00000
9 -10.3985 2.00000
10 -9.6406 2.00000
11 -9.4019 2.00000
12 -9.3209 2.00000
13 -9.2098 2.00000
14 -9.0632 2.00000
15 -8.7468 2.00000
16 -8.6413 2.00000
17 -8.1281 2.00000
18 -7.7031 2.00000
19 -7.5109 2.00000
20 -7.2378 2.00000
21 -7.0042 2.00000
22 -6.9226 2.00000
23 -6.2899 2.00047
24 -6.1346 2.01344
25 -5.8823 1.97559
26 0.1954 0.00000
27 0.3581 0.00000
28 0.5663 0.00000
29 0.5743 0.00000
30 0.6876 0.00000
31 1.1678 0.00000
32 1.3887 0.00000
33 1.5106 0.00000
34 1.5653 0.00000
35 1.7630 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3777 2.00000
2 -23.8363 2.00000
3 -23.7908 2.00000
4 -23.2685 2.00000
5 -14.2267 2.00000
6 -13.1332 2.00000
7 -12.9300 2.00000
8 -11.0274 2.00000
9 -10.3973 2.00000
10 -9.6419 2.00000
11 -9.4018 2.00000
12 -9.3224 2.00000
13 -9.2115 2.00000
14 -9.0633 2.00000
15 -8.7461 2.00000
16 -8.6423 2.00000
17 -8.1284 2.00000
18 -7.7043 2.00000
19 -7.5122 2.00000
20 -7.2377 2.00000
21 -7.0052 2.00000
22 -6.9233 2.00000
23 -6.2899 2.00047
24 -6.1343 2.01350
25 -5.8875 1.98864
26 0.3012 0.00000
27 0.3438 0.00000
28 0.4962 0.00000
29 0.6988 0.00000
30 0.7793 0.00000
31 0.9759 0.00000
32 1.2870 0.00000
33 1.5065 0.00000
34 1.5699 0.00000
35 1.7202 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8363 2.00000
3 -23.7909 2.00000
4 -23.2685 2.00000
5 -14.2260 2.00000
6 -13.1348 2.00000
7 -12.9313 2.00000
8 -11.0270 2.00000
9 -10.3310 2.00000
10 -9.6963 2.00000
11 -9.5229 2.00000
12 -9.3675 2.00000
13 -9.2417 2.00000
14 -8.8465 2.00000
15 -8.7424 2.00000
16 -8.6380 2.00000
17 -8.1599 2.00000
18 -7.7032 2.00000
19 -7.5102 2.00000
20 -7.2334 2.00000
21 -7.0170 2.00000
22 -6.9285 2.00000
23 -6.2863 2.00052
24 -6.1344 2.01347
25 -5.8848 1.98205
26 0.2633 0.00000
27 0.2943 0.00000
28 0.4961 0.00000
29 0.5761 0.00000
30 0.9431 0.00000
31 0.9855 0.00000
32 1.3413 0.00000
33 1.5945 0.00000
34 1.7270 0.00000
35 1.8283 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8363 2.00000
3 -23.7907 2.00000
4 -23.2686 2.00000
5 -14.2267 2.00000
6 -13.1331 2.00000
7 -12.9299 2.00000
8 -11.0275 2.00000
9 -10.3986 2.00000
10 -9.6412 2.00000
11 -9.4024 2.00000
12 -9.3215 2.00000
13 -9.2104 2.00000
14 -9.0639 2.00000
15 -8.7475 2.00000
16 -8.6411 2.00000
17 -8.1288 2.00000
18 -7.7039 2.00000
19 -7.5117 2.00000
20 -7.2388 2.00000
21 -7.0034 2.00000
22 -6.9235 2.00000
23 -6.2922 2.00044
24 -6.1346 2.01343
25 -5.8838 1.97940
26 0.2388 0.00000
27 0.4574 0.00000
28 0.5256 0.00000
29 0.6857 0.00000
30 0.6974 0.00000
31 0.8054 0.00000
32 1.3459 0.00000
33 1.4580 0.00000
34 1.7237 0.00000
35 1.7733 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8363 2.00000
3 -23.7908 2.00000
4 -23.2685 2.00000
5 -14.2260 2.00000
6 -13.1350 2.00000
7 -12.9312 2.00000
8 -11.0269 2.00000
9 -10.3293 2.00000
10 -9.6965 2.00000
11 -9.5233 2.00000
12 -9.3682 2.00000
13 -9.2433 2.00000
14 -8.8456 2.00000
15 -8.7415 2.00000
16 -8.6385 2.00000
17 -8.1595 2.00000
18 -7.7034 2.00000
19 -7.5106 2.00000
20 -7.2326 2.00000
21 -7.0174 2.00000
22 -6.9282 2.00000
23 -6.2856 2.00053
24 -6.1337 2.01363
25 -5.8893 1.99299
26 0.2873 0.00000
27 0.3503 0.00000
28 0.4877 0.00000
29 0.6742 0.00000
30 0.9444 0.00000
31 1.0414 0.00000
32 1.3969 0.00000
33 1.4177 0.00000
34 1.5347 0.00000
35 1.6598 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8362 2.00000
3 -23.7908 2.00000
4 -23.2686 2.00000
5 -14.2260 2.00000
6 -13.1348 2.00000
7 -12.9313 2.00000
8 -11.0269 2.00000
9 -10.3307 2.00000
10 -9.6963 2.00000
11 -9.5230 2.00000
12 -9.3675 2.00000
13 -9.2420 2.00000
14 -8.8465 2.00000
15 -8.7425 2.00000
16 -8.6374 2.00000
17 -8.1602 2.00000
18 -7.7032 2.00000
19 -7.5102 2.00000
20 -7.2334 2.00000
21 -7.0158 2.00000
22 -6.9283 2.00000
23 -6.2879 2.00049
24 -6.1338 2.01361
25 -5.8855 1.98374
26 0.2130 0.00000
27 0.3436 0.00000
28 0.5722 0.00000
29 0.6458 0.00000
30 0.9196 0.00000
31 1.1186 0.00000
32 1.2678 0.00000
33 1.4347 0.00000
34 1.4909 0.00000
35 1.7585 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8363 2.00000
3 -23.7907 2.00000
4 -23.2686 2.00000
5 -14.2268 2.00000
6 -13.1332 2.00000
7 -12.9300 2.00000
8 -11.0274 2.00000
9 -10.3970 2.00000
10 -9.6421 2.00000
11 -9.4018 2.00000
12 -9.3224 2.00000
13 -9.2116 2.00000
14 -9.0636 2.00000
15 -8.7460 2.00000
16 -8.6416 2.00000
17 -8.1288 2.00000
18 -7.7039 2.00000
19 -7.5122 2.00000
20 -7.2378 2.00000
21 -7.0040 2.00000
22 -6.9233 2.00000
23 -6.2914 2.00045
24 -6.1334 2.01370
25 -5.8886 1.99141
26 0.2659 0.00000
27 0.4259 0.00000
28 0.4987 0.00000
29 0.7152 0.00000
30 0.9303 0.00000
31 0.9745 0.00000
32 1.2034 0.00000
33 1.3473 0.00000
34 1.6477 0.00000
35 1.6937 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3772 2.00000
2 -23.8359 2.00000
3 -23.7904 2.00000
4 -23.2682 2.00000
5 -14.2259 2.00000
6 -13.1347 2.00000
7 -12.9310 2.00000
8 -11.0265 2.00000
9 -10.3289 2.00000
10 -9.6962 2.00000
11 -9.5232 2.00000
12 -9.3677 2.00000
13 -9.2433 2.00000
14 -8.8451 2.00000
15 -8.7411 2.00000
16 -8.6376 2.00000
17 -8.1596 2.00000
18 -7.7028 2.00000
19 -7.5102 2.00000
20 -7.2318 2.00000
21 -7.0157 2.00000
22 -6.9274 2.00000
23 -6.2866 2.00051
24 -6.1323 2.01395
25 -5.8896 1.99358
26 0.2274 0.00000
27 0.3785 0.00000
28 0.5362 0.00000
29 0.6990 0.00000
30 1.0828 0.00000
31 1.1843 0.00000
32 1.3799 0.00000
33 1.4355 0.00000
34 1.5111 0.00000
35 1.6550 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
13.690 -16.774 -0.024 -0.019 -0.003 0.030 0.024 0.004
-16.774 20.583 0.030 0.024 0.004 -0.038 -0.031 -0.005
-0.024 0.030 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.019 0.024 0.013 -10.256 0.063 -0.017 12.669 -0.084
-0.003 0.004 -0.040 0.063 -10.363 0.053 -0.084 12.813
0.030 -0.038 12.655 -0.017 0.053 -15.550 0.023 -0.072
0.024 -0.031 -0.017 12.669 -0.084 0.023 -15.569 0.113
0.004 -0.005 0.053 -0.084 12.813 -0.072 0.113 -15.763
total augmentation occupancy for first ion, spin component: 1
3.032 0.585 0.085 0.066 0.010 0.034 0.027 0.004
0.585 0.141 0.077 0.062 0.009 0.015 0.012 0.002
0.085 0.077 2.257 -0.034 0.082 0.268 -0.019 0.055
0.066 0.062 -0.034 2.294 -0.122 -0.019 0.286 -0.085
0.010 0.009 0.082 -0.122 2.503 0.055 -0.085 0.431
0.034 0.015 0.268 -0.019 0.055 0.036 -0.006 0.016
0.027 0.012 -0.019 0.286 -0.085 -0.006 0.042 -0.024
0.004 0.002 0.055 -0.085 0.431 0.016 -0.024 0.083
------------------------ 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 341.56192 1118.62654 -349.67650 -62.04799 -133.57635 -709.60289
Hartree 993.06539 1599.35778 484.67337 -48.25743 -88.30860 -459.83615
E(xc) -204.50671 -204.12253 -204.89572 0.06113 -0.16911 -0.63375
Local -1909.32316 -3279.61513 -725.00348 112.46394 215.44475 1145.35360
n-local 14.99706 14.89390 15.72111 -1.13361 0.78499 0.80405
augment 7.38660 7.01818 7.85827 0.08069 0.08257 0.76733
Kinetic 746.54279 734.55629 760.84930 -0.87291 5.53449 23.08194
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7430591 -1.7519156 -2.9405898 0.2938193 -0.2072538 -0.0658623
in kB -4.3948670 -2.8068794 -4.7113463 0.4707506 -0.3320573 -0.1055230
external PRESSURE = -3.9710309 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
-----------------------------------------------------------------------------------------------
-.339E+02 0.174E+03 0.597E+02 0.327E+02 -.184E+03 -.675E+02 0.114E+01 0.968E+01 0.780E+01 0.297E-04 -.145E-03 -.428E-04
-.188E+03 -.698E+02 0.109E+03 0.205E+03 0.764E+02 -.118E+03 -.164E+02 -.638E+01 0.926E+01 0.304E-03 0.110E-03 -.227E-03
0.997E+02 0.605E+02 -.213E+03 -.102E+03 -.674E+02 0.237E+03 0.245E+01 0.702E+01 -.242E+02 -.174E-03 0.778E-04 -.213E-03
0.127E+03 -.119E+03 0.812E+02 -.143E+03 0.117E+03 -.968E+02 0.155E+02 0.222E+01 0.156E+02 -.157E-03 0.140E-03 -.581E-04
0.103E+03 0.151E+03 -.133E+02 -.105E+03 -.154E+03 0.133E+02 0.239E+01 0.276E+01 -.357E-02 -.272E-03 0.442E-05 0.228E-03
-.166E+03 0.937E+02 0.388E+02 0.169E+03 -.952E+02 -.386E+02 -.285E+01 0.153E+01 -.192E+00 0.262E-03 0.413E-03 -.160E-03
0.994E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.854E+00 -.209E+01 -.169E+01 0.462E-04 -.513E-04 -.269E-04
-.510E+02 -.163E+03 0.738E+02 0.515E+02 0.166E+03 -.744E+02 -.427E+00 -.338E+01 0.456E+00 0.112E-03 -.213E-03 -.381E-04
0.521E+01 0.423E+02 -.299E+02 -.497E+01 -.450E+02 0.319E+02 -.299E+00 0.265E+01 -.186E+01 -.144E-04 -.409E-04 0.772E-05
0.438E+02 0.193E+02 0.290E+02 -.462E+02 -.196E+02 -.311E+02 0.236E+01 0.180E+00 0.211E+01 -.103E-04 -.612E-05 0.110E-04
-.276E+02 0.267E+02 0.404E+02 0.286E+02 -.281E+02 -.431E+02 -.105E+01 0.143E+01 0.267E+01 0.151E-04 0.139E-04 -.164E-04
-.433E+02 0.139E+02 -.292E+02 0.455E+02 -.143E+02 0.316E+02 -.207E+01 0.367E+00 -.239E+01 0.149E-04 0.243E-04 -.112E-04
0.489E+02 -.202E+02 -.121E+02 -.519E+02 0.210E+02 0.121E+02 0.308E+01 -.833E+00 -.289E-01 0.135E-04 0.197E-05 0.159E-04
-.114E+02 -.295E+02 -.454E+02 0.130E+02 0.310E+02 0.476E+02 -.162E+01 -.153E+01 -.222E+01 -.688E-06 0.293E-04 0.203E-04
-.128E+01 -.143E+02 0.135E+02 0.326E+01 0.183E+02 -.160E+02 -.197E+01 -.397E+01 0.245E+01 0.397E-05 -.268E-04 0.350E-04
0.407E+01 -.279E+02 0.479E+02 -.475E+01 0.291E+02 -.509E+02 0.671E+00 -.113E+01 0.296E+01 0.212E-04 0.260E-05 -.988E-05
-.278E+02 -.412E+02 -.187E+02 0.292E+02 0.434E+02 0.206E+02 -.134E+01 -.218E+01 -.192E+01 -.228E-04 0.267E-05 -.133E-04
0.169E+02 0.553E+01 -.101E+02 -.189E+02 -.952E+01 0.126E+02 0.198E+01 0.396E+01 -.247E+01 0.355E-04 0.350E-04 0.382E-05
-----------------------------------------------------------------------------------------------
-.237E+01 -.103E+02 -.642E+01 -.107E-13 0.444E-13 0.302E-13 0.236E+01 0.103E+02 0.642E+01 0.206E-03 0.370E-03 -.494E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72374 2.37619 4.95102 -0.100887 -0.135773 -0.013804
5.98553 4.63082 4.20343 -0.083533 0.158380 0.017016
3.04885 3.47870 6.80721 0.042513 0.163238 -0.045819
3.53216 5.44015 5.04850 -0.089543 0.096514 0.061041
3.32741 2.20618 5.79462 0.050349 -0.040588 -0.001442
6.15467 3.02828 4.51000 0.111495 -0.031806 0.016420
2.91142 5.10290 6.53864 -0.050088 -0.044628 0.084902
4.95795 5.90517 4.36672 0.066380 -0.049421 -0.079149
3.45657 0.99915 6.64013 -0.063083 -0.042604 0.066260
2.21885 2.11737 4.80542 -0.011386 -0.062638 0.004288
6.63874 2.36237 3.27254 -0.054324 -0.012578 -0.004438
7.12179 2.85761 5.62530 0.062561 0.004770 0.040296
1.47444 5.49426 6.55032 0.059157 -0.025224 -0.029505
3.68572 5.82806 7.58972 -0.029205 -0.055091 -0.036327
3.45851 9.07140 4.98728 0.018816 0.008584 -0.038917
4.65250 6.42634 3.01373 -0.000673 0.056010 -0.033385
5.58399 6.91625 5.25541 0.109326 0.050331 -0.007196
3.16800 8.48398 5.35058 -0.037875 -0.037475 -0.000239
-----------------------------------------------------------------------------------
total drift: -0.011400 0.011334 -0.001233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2751033453 eV
energy without entropy= -91.2909339356 energy(sigma->0) = -91.28038021
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.987 0.004 4.223
2 1.236 2.974 0.005 4.216
3 1.241 2.959 0.006 4.207
4 1.239 2.967 0.005 4.211
5 0.674 0.957 0.306 1.937
6 0.672 0.960 0.313 1.945
7 0.675 0.956 0.299 1.930
8 0.675 0.958 0.304 1.938
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.478
User time (sec): 161.610
System time (sec): 0.868
Elapsed time (sec): 162.613
Maximum memory used (kb): 891796.
Average memory used (kb): N/A
Minor page faults: 169054
Major page faults: 0
Voluntary context switches: 3604