iterations/neb0_image01_iter10_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:55:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.244 0.471- 6 1.64 5 1.64
2 0.562 0.476 0.365- 8 1.65 6 1.66
3 0.331 0.380 0.659- 7 1.64 5 1.65
4 0.271 0.643 0.632- 18 1.02 7 1.62
5 0.327 0.250 0.556- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.602 0.329 0.432- 11 1.49 12 1.49 1 1.64 2 1.66
7 0.267 0.513 0.728- 14 1.49 13 1.50 4 1.62 3 1.64
8 0.525 0.636 0.370- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.316 0.127 0.638- 5 1.48
10 0.214 0.265 0.461- 5 1.49
11 0.675 0.249 0.330- 6 1.49
12 0.685 0.350 0.555- 6 1.49
13 0.121 0.488 0.748- 7 1.50
14 0.342 0.531 0.856- 7 1.49
15 0.388 0.685 0.335- 8 1.49
16 0.613 0.704 0.272- 8 1.49
17 0.559 0.690 0.507- 8 1.50
18 0.343 0.713 0.615- 4 1.02
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)
0.467820520 0.244260980 0.471308090
0.561926940 0.475646200 0.365260150
0.331378950 0.379593920 0.658549760
0.271296950 0.642786990 0.632354740
0.327156530 0.250348030 0.555934600
0.602447620 0.328774460 0.432064830
0.267024290 0.512698660 0.728403500
0.524790560 0.636354370 0.370421120
0.316461360 0.127059680 0.637698680
0.213770730 0.264944500 0.461065430
0.675496800 0.248828690 0.330001340
0.684866820 0.350477550 0.554591250
0.120919490 0.487547420 0.748467670
0.341681340 0.530788920 0.856249940
0.388101500 0.684888360 0.334737610
0.613046710 0.704375390 0.272100860
0.559183210 0.689681290 0.506670800
0.342715800 0.713462530 0.615177640
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)
0.46782052 0.24426098 0.47130809
0.56192694 0.47564620 0.36526015
0.33137895 0.37959392 0.65854976
0.27129695 0.64278699 0.63235474
0.32715653 0.25034803 0.55593460
0.60244762 0.32877446 0.43206483
0.26702429 0.51269866 0.72840350
0.52479056 0.63635437 0.37042112
0.31646136 0.12705968 0.63769868
0.21377073 0.26494450 0.46106543
0.67549680 0.24882869 0.33000134
0.68486682 0.35047755 0.55459125
0.12091949 0.48754742 0.74846767
0.34168134 0.53078892 0.85624994
0.38810150 0.68488836 0.33473761
0.61304671 0.70437539 0.27210086
0.55918321 0.68968129 0.50667080
0.34271580 0.71346253 0.61517764
position of ions in cartesian coordinates (Angst):
4.67820520 2.44260980 4.71308090
5.61926940 4.75646200 3.65260150
3.31378950 3.79593920 6.58549760
2.71296950 6.42786990 6.32354740
3.27156530 2.50348030 5.55934600
6.02447620 3.28774460 4.32064830
2.67024290 5.12698660 7.28403500
5.24790560 6.36354370 3.70421120
3.16461360 1.27059680 6.37698680
2.13770730 2.64944500 4.61065430
6.75496800 2.48828690 3.30001340
6.84866820 3.50477550 5.54591250
1.20919490 4.87547420 7.48467670
3.41681340 5.30788920 8.56249940
3.88101500 6.84888360 3.34737610
6.13046710 7.04375390 2.72100860
5.59183210 6.89681290 5.06670800
3.42715800 7.13462530 6.15177640
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4064 (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 : 624
total energy-change (2. order) : 0.3647643E+03 (-0.1428697E+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 = 852.95503737
-Hartree energ DENC = -2649.57254061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74207969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00677962
eigenvalues EBANDS = -271.09183125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.76434279 eV
energy without entropy = 364.75756317 energy(sigma->0) = 364.76208292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3623012E+03 (-0.3504075E+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 = 852.95503737
-Hartree energ DENC = -2649.57254061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74207969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00384962
eigenvalues EBANDS = -633.39007224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.46317181 eV
energy without entropy = 2.45932219 energy(sigma->0) = 2.46188860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9820870E+02 (-0.9789006E+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 = 852.95503737
-Hartree energ DENC = -2649.57254061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74207969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02702081
eigenvalues EBANDS = -731.62194119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74552595 eV
energy without entropy = -95.77254676 energy(sigma->0) = -95.75453289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4256385E+01 (-0.4245980E+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 = 852.95503737
-Hartree energ DENC = -2649.57254061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74207969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03585494
eigenvalues EBANDS = -735.88716042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00191106 eV
energy without entropy = -100.03776599 energy(sigma->0) = -100.01386270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8492039E-01 (-0.8487306E-01)
number of electron 50.0000045 magnetization
augmentation part 2.6737632 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2649.57254061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74207969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03549426
eigenvalues EBANDS = -735.97172014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08683145 eV
energy without entropy = -100.12232571 energy(sigma->0) = -100.09866287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8633567E+01 (-0.3109764E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1105173 magnetization
Broyden mixing:
rms(total) = 0.11627E+01 rms(broyden)= 0.11623E+01
rms(prec ) = 0.12960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2752.31882759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.48426453
PAW double counting = 3105.13668745 -3043.55647818
entropy T*S EENTRO = 0.02427231
eigenvalues EBANDS = -629.81337154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45326446 eV
energy without entropy = -91.47753677 energy(sigma->0) = -91.46135523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8175771E+00 (-0.1788063E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0254193 magnetization
Broyden mixing:
rms(total) = 0.48364E+00 rms(broyden)= 0.48358E+00
rms(prec ) = 0.58986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
1.1326 1.3963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2777.71420689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.52838425
PAW double counting = 4713.83097556 -4652.36717849
entropy T*S EENTRO = 0.02386520
eigenvalues EBANDS = -605.52771554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63568735 eV
energy without entropy = -90.65955255 energy(sigma->0) = -90.64364242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3801761E+00 (-0.5856684E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0481892 magnetization
Broyden mixing:
rms(total) = 0.16592E+00 rms(broyden)= 0.16590E+00
rms(prec ) = 0.22573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.1935 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2792.65084768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77393736
PAW double counting = 5434.58309593 -5373.12291854
entropy T*S EENTRO = 0.02284661
eigenvalues EBANDS = -591.45181348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25551125 eV
energy without entropy = -90.27835786 energy(sigma->0) = -90.26312679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8170341E-01 (-0.1330436E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0510464 magnetization
Broyden mixing:
rms(total) = 0.43596E-01 rms(broyden)= 0.43573E-01
rms(prec ) = 0.85062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
2.3732 1.1045 1.1045 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2808.34514310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78578668
PAW double counting = 5733.75098957 -5672.34729009
entropy T*S EENTRO = 0.02309490
eigenvalues EBANDS = -576.63143436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17380784 eV
energy without entropy = -90.19690274 energy(sigma->0) = -90.18150614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5373430E-02 (-0.4254864E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0409941 magnetization
Broyden mixing:
rms(total) = 0.31399E-01 rms(broyden)= 0.31384E-01
rms(prec ) = 0.54016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
2.1976 2.1976 1.0944 1.0944 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2816.61262697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14183976
PAW double counting = 5772.91848964 -5711.52912596
entropy T*S EENTRO = 0.02374480
eigenvalues EBANDS = -568.70094426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16843441 eV
energy without entropy = -90.19217922 energy(sigma->0) = -90.17634935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3475774E-02 (-0.5383786E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0423357 magnetization
Broyden mixing:
rms(total) = 0.15019E-01 rms(broyden)= 0.15018E-01
rms(prec ) = 0.34178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.6386 2.0591 1.0391 1.0391 1.1717 1.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2817.70611063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11118297
PAW double counting = 5728.08143595 -5666.66522444
entropy T*S EENTRO = 0.02337892
eigenvalues EBANDS = -567.60676152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17191019 eV
energy without entropy = -90.19528910 energy(sigma->0) = -90.17970316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3557194E-02 (-0.6852297E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0469131 magnetization
Broyden mixing:
rms(total) = 0.12516E-01 rms(broyden)= 0.12506E-01
rms(prec ) = 0.23364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.6597 2.6597 0.9877 1.1408 1.1408 1.0581 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2820.02338273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16996541
PAW double counting = 5718.93321721 -5657.50144375
entropy T*S EENTRO = 0.02314825
eigenvalues EBANDS = -565.36716033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17546738 eV
energy without entropy = -90.19861563 energy(sigma->0) = -90.18318346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3232064E-02 (-0.1488554E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0453543 magnetization
Broyden mixing:
rms(total) = 0.73222E-02 rms(broyden)= 0.73205E-02
rms(prec ) = 0.14274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
3.5317 2.4951 2.0462 0.9337 1.0733 1.0733 1.0398 1.0398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2821.20230189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16772277
PAW double counting = 5699.30000836 -5637.86494080
entropy T*S EENTRO = 0.02349484
eigenvalues EBANDS = -564.19287130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17869944 eV
energy without entropy = -90.20219429 energy(sigma->0) = -90.18653106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2565841E-02 (-0.9981831E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0445566 magnetization
Broyden mixing:
rms(total) = 0.50131E-02 rms(broyden)= 0.50114E-02
rms(prec ) = 0.85909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
4.1682 2.5276 2.3127 1.1300 1.1300 1.0128 0.9201 0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2822.56062727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20484685
PAW double counting = 5710.20310334 -5648.76787392
entropy T*S EENTRO = 0.02350182
eigenvalues EBANDS = -562.87440466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18126529 eV
energy without entropy = -90.20476710 energy(sigma->0) = -90.18909922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2409782E-02 (-0.3622784E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0439494 magnetization
Broyden mixing:
rms(total) = 0.32448E-02 rms(broyden)= 0.32437E-02
rms(prec ) = 0.52612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7999
5.3149 2.6691 2.2782 1.6761 1.0265 1.0265 1.0910 1.0910 0.9128 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2823.06062441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21446013
PAW double counting = 5713.72650290 -5652.29387996
entropy T*S EENTRO = 0.02340908
eigenvalues EBANDS = -562.38373137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18367507 eV
energy without entropy = -90.20708415 energy(sigma->0) = -90.19147809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1174546E-02 (-0.2794772E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0450735 magnetization
Broyden mixing:
rms(total) = 0.21964E-02 rms(broyden)= 0.21944E-02
rms(prec ) = 0.33893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8146
5.6972 2.7563 2.5784 1.7126 1.0078 1.0078 1.1354 1.1354 1.0156 1.0156
0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2823.03989884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20298659
PAW double counting = 5710.36037791 -5648.92493670
entropy T*S EENTRO = 0.02336977
eigenvalues EBANDS = -562.39693690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18484961 eV
energy without entropy = -90.20821938 energy(sigma->0) = -90.19263953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.7003074E-03 (-0.6689461E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0451327 magnetization
Broyden mixing:
rms(total) = 0.13962E-02 rms(broyden)= 0.13961E-02
rms(prec ) = 0.19941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9549
6.7062 3.2940 2.5412 2.3166 1.5497 1.0296 1.0296 1.1065 1.1065 0.8777
0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2823.11690672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20374898
PAW double counting = 5712.63647335 -5651.20096075
entropy T*S EENTRO = 0.02340404
eigenvalues EBANDS = -562.32149737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18554992 eV
energy without entropy = -90.20895396 energy(sigma->0) = -90.19335127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3764882E-03 (-0.1021911E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0449097 magnetization
Broyden mixing:
rms(total) = 0.11962E-02 rms(broyden)= 0.11950E-02
rms(prec ) = 0.15617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9025
6.8839 3.6108 2.5389 2.1726 1.6047 1.0055 1.0055 1.0786 1.0786 0.9178
0.9178 0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2823.07515490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20052496
PAW double counting = 5712.97709348 -5651.54148450
entropy T*S EENTRO = 0.02343649
eigenvalues EBANDS = -562.36053051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18592641 eV
energy without entropy = -90.20936290 energy(sigma->0) = -90.19373857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4138655E-04 (-0.6787372E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0448700 magnetization
Broyden mixing:
rms(total) = 0.66628E-03 rms(broyden)= 0.66619E-03
rms(prec ) = 0.89978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
7.1022 3.6825 2.4128 2.4128 1.4374 1.3157 1.3157 1.0530 1.0530 1.0843
1.0843 0.9305 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2823.07789209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20080775
PAW double counting = 5712.91356357 -5651.47805091
entropy T*S EENTRO = 0.02341889
eigenvalues EBANDS = -562.35800357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18596779 eV
energy without entropy = -90.20938668 energy(sigma->0) = -90.19377409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.8268939E-04 (-0.4934618E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0450283 magnetization
Broyden mixing:
rms(total) = 0.10778E-02 rms(broyden)= 0.10769E-02
rms(prec ) = 0.13831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
7.2724 4.0287 2.5046 2.5046 1.6545 1.0309 1.0309 1.0207 1.0207 1.1417
1.1417 1.2095 0.9375 0.9375 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2823.05092244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19960641
PAW double counting = 5712.14686123 -5650.71111011
entropy T*S EENTRO = 0.02338547
eigenvalues EBANDS = -562.38405961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18605048 eV
energy without entropy = -90.20943596 energy(sigma->0) = -90.19384564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1514471E-04 (-0.6907891E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0449484 magnetization
Broyden mixing:
rms(total) = 0.50192E-03 rms(broyden)= 0.50186E-03
rms(prec ) = 0.64419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9245
7.6366 4.3528 2.5902 2.4380 2.1069 1.6196 1.0621 1.0621 1.0309 1.0309
1.0998 1.0998 0.9622 0.9622 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2823.06277436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20037145
PAW double counting = 5712.69682874 -5651.26138891
entropy T*S EENTRO = 0.02340396
eigenvalues EBANDS = -562.37269506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18606563 eV
energy without entropy = -90.20946959 energy(sigma->0) = -90.19386695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1775814E-04 (-0.9660965E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0448695 magnetization
Broyden mixing:
rms(total) = 0.16157E-03 rms(broyden)= 0.16080E-03
rms(prec ) = 0.21025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9050
7.7221 4.7479 2.8669 2.3278 2.1724 1.6607 1.0537 1.0537 1.0283 1.0283
1.1145 1.1145 0.9599 0.9599 0.8720 0.8720 0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2823.06759397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20075393
PAW double counting = 5712.65552998 -5651.22023873
entropy T*S EENTRO = 0.02340953
eigenvalues EBANDS = -562.36813270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18608339 eV
energy without entropy = -90.20949292 energy(sigma->0) = -90.19388656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6419060E-05 (-0.2457019E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0448695 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.95503737
-Hartree energ DENC = -2823.06481084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20058117
PAW double counting = 5712.57744858 -5651.14210474
entropy T*S EENTRO = 0.02341445
eigenvalues EBANDS = -562.37080699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18608981 eV
energy without entropy = -90.20950426 energy(sigma->0) = -90.19389462
--------------------------------------------------------------------------------------------------------
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 -79.7206 2 -79.6762 3 -79.6233 4 -79.6907 5 -93.1944
6 -93.1730 7 -92.8942 8 -92.8251 9 -39.7936 10 -39.7914
11 -39.6535 12 -39.6333 13 -39.3848 14 -39.5121 15 -39.8643
16 -39.5093 17 -39.7519 18 -43.5654
E-fermi : -5.7841 XC(G=0): -2.6574 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.9136 2.00000
3 -23.5624 2.00000
4 -23.3077 2.00000
5 -14.1182 2.00000
6 -13.4736 2.00000
7 -12.7354 2.00000
8 -11.6516 2.00000
9 -10.5665 2.00000
10 -9.7923 2.00000
11 -9.4446 2.00000
12 -9.2194 2.00000
13 -8.9738 2.00000
14 -8.5456 2.00000
15 -8.4590 2.00000
16 -8.1627 2.00000
17 -7.8621 2.00000
18 -7.6168 2.00000
19 -7.1084 2.00000
20 -6.9455 2.00000
21 -6.7402 2.00000
22 -6.4638 2.00002
23 -6.3133 2.00118
24 -6.0982 2.04885
25 -5.9320 1.94605
26 -0.1621 0.00000
27 0.0320 0.00000
28 0.4748 0.00000
29 0.6111 0.00000
30 0.7349 0.00000
31 1.1455 0.00000
32 1.3441 0.00000
33 1.4603 0.00000
34 1.6007 0.00000
35 1.7414 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1656 2.00000
2 -23.9142 2.00000
3 -23.5628 2.00000
4 -23.3083 2.00000
5 -14.1185 2.00000
6 -13.4739 2.00000
7 -12.7358 2.00000
8 -11.6521 2.00000
9 -10.5661 2.00000
10 -9.7921 2.00000
11 -9.4470 2.00000
12 -9.2201 2.00000
13 -8.9738 2.00000
14 -8.5460 2.00000
15 -8.4583 2.00000
16 -8.1630 2.00000
17 -7.8635 2.00000
18 -7.6176 2.00000
19 -7.1106 2.00000
20 -6.9474 2.00000
21 -6.7410 2.00000
22 -6.4644 2.00002
23 -6.3146 2.00114
24 -6.0933 2.05109
25 -5.9375 1.96235
26 -0.1439 0.00000
27 0.1258 0.00000
28 0.5574 0.00000
29 0.6529 0.00000
30 0.7595 0.00000
31 0.9115 0.00000
32 1.2314 0.00000
33 1.4209 0.00000
34 1.6694 0.00000
35 1.6865 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1656 2.00000
2 -23.9142 2.00000
3 -23.5628 2.00000
4 -23.3082 2.00000
5 -14.1178 2.00000
6 -13.4736 2.00000
7 -12.7378 2.00000
8 -11.6524 2.00000
9 -10.5635 2.00000
10 -9.7923 2.00000
11 -9.4451 2.00000
12 -9.2217 2.00000
13 -8.9732 2.00000
14 -8.5456 2.00000
15 -8.4643 2.00000
16 -8.1637 2.00000
17 -7.8652 2.00000
18 -7.6167 2.00000
19 -7.1082 2.00000
20 -6.9469 2.00000
21 -6.7380 2.00000
22 -6.4671 2.00002
23 -6.3110 2.00124
24 -6.0976 2.04914
25 -5.9281 1.93349
26 -0.1449 0.00000
27 0.0504 0.00000
28 0.4432 0.00000
29 0.6510 0.00000
30 0.8559 0.00000
31 0.9891 0.00000
32 1.1477 0.00000
33 1.4376 0.00000
34 1.4991 0.00000
35 1.7155 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9141 2.00000
3 -23.5628 2.00000
4 -23.3082 2.00000
5 -14.1186 2.00000
6 -13.4737 2.00000
7 -12.7358 2.00000
8 -11.6524 2.00000
9 -10.5662 2.00000
10 -9.7930 2.00000
11 -9.4461 2.00000
12 -9.2201 2.00000
13 -8.9736 2.00000
14 -8.5443 2.00000
15 -8.4596 2.00000
16 -8.1645 2.00000
17 -7.8628 2.00000
18 -7.6175 2.00000
19 -7.1102 2.00000
20 -6.9450 2.00000
21 -6.7399 2.00000
22 -6.4649 2.00002
23 -6.3143 2.00115
24 -6.0993 2.04832
25 -5.9336 1.95087
26 -0.1413 0.00000
27 0.1400 0.00000
28 0.4216 0.00000
29 0.6807 0.00000
30 0.7296 0.00000
31 1.0671 0.00000
32 1.1894 0.00000
33 1.4455 0.00000
34 1.5464 0.00000
35 1.6936 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9142 2.00000
3 -23.5628 2.00000
4 -23.3081 2.00000
5 -14.1177 2.00000
6 -13.4736 2.00000
7 -12.7379 2.00000
8 -11.6522 2.00000
9 -10.5627 2.00000
10 -9.7916 2.00000
11 -9.4470 2.00000
12 -9.2219 2.00000
13 -8.9727 2.00000
14 -8.5454 2.00000
15 -8.4633 2.00000
16 -8.1634 2.00000
17 -7.8658 2.00000
18 -7.6166 2.00000
19 -7.1101 2.00000
20 -6.9477 2.00000
21 -6.7379 2.00000
22 -6.4672 2.00002
23 -6.3118 2.00122
24 -6.0919 2.05174
25 -5.9328 1.94851
26 -0.1325 0.00000
27 0.1139 0.00000
28 0.5525 0.00000
29 0.6940 0.00000
30 0.8773 0.00000
31 0.9435 0.00000
32 1.1897 0.00000
33 1.2740 0.00000
34 1.5180 0.00000
35 1.5661 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1656 2.00000
2 -23.9141 2.00000
3 -23.5628 2.00000
4 -23.3083 2.00000
5 -14.1178 2.00000
6 -13.4733 2.00000
7 -12.7379 2.00000
8 -11.6526 2.00000
9 -10.5629 2.00000
10 -9.7926 2.00000
11 -9.4460 2.00000
12 -9.2219 2.00000
13 -8.9725 2.00000
14 -8.5437 2.00000
15 -8.4645 2.00000
16 -8.1649 2.00000
17 -7.8654 2.00000
18 -7.6169 2.00000
19 -7.1092 2.00000
20 -6.9455 2.00000
21 -6.7369 2.00000
22 -6.4676 2.00001
23 -6.3113 2.00123
24 -6.0978 2.04902
25 -5.9285 1.93483
26 -0.0949 0.00000
27 0.0860 0.00000
28 0.4432 0.00000
29 0.6765 0.00000
30 0.8442 0.00000
31 0.9978 0.00000
32 1.1370 0.00000
33 1.2545 0.00000
34 1.5393 0.00000
35 1.7547 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1655 2.00000
2 -23.9142 2.00000
3 -23.5627 2.00000
4 -23.3083 2.00000
5 -14.1185 2.00000
6 -13.4737 2.00000
7 -12.7359 2.00000
8 -11.6523 2.00000
9 -10.5654 2.00000
10 -9.7923 2.00000
11 -9.4479 2.00000
12 -9.2204 2.00000
13 -8.9730 2.00000
14 -8.5440 2.00000
15 -8.4586 2.00000
16 -8.1641 2.00000
17 -7.8636 2.00000
18 -7.6176 2.00000
19 -7.1118 2.00000
20 -6.9461 2.00000
21 -6.7396 2.00000
22 -6.4650 2.00002
23 -6.3150 2.00113
24 -6.0936 2.05097
25 -5.9382 1.96438
26 -0.1302 0.00000
27 0.1992 0.00000
28 0.5853 0.00000
29 0.6524 0.00000
30 0.8663 0.00000
31 0.9378 0.00000
32 1.1863 0.00000
33 1.2806 0.00000
34 1.4347 0.00000
35 1.6117 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.9138 2.00000
3 -23.5624 2.00000
4 -23.3078 2.00000
5 -14.1176 2.00000
6 -13.4732 2.00000
7 -12.7376 2.00000
8 -11.6521 2.00000
9 -10.5619 2.00000
10 -9.7916 2.00000
11 -9.4476 2.00000
12 -9.2218 2.00000
13 -8.9716 2.00000
14 -8.5430 2.00000
15 -8.4630 2.00000
16 -8.1642 2.00000
17 -7.8657 2.00000
18 -7.6162 2.00000
19 -7.1106 2.00000
20 -6.9458 2.00000
21 -6.7361 2.00000
22 -6.4673 2.00002
23 -6.3116 2.00122
24 -6.0916 2.05190
25 -5.9329 1.94886
26 -0.0913 0.00000
27 0.1460 0.00000
28 0.5544 0.00000
29 0.6221 0.00000
30 0.9583 0.00000
31 1.0342 0.00000
32 1.1849 0.00000
33 1.3277 0.00000
34 1.5131 0.00000
35 1.6098 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
13.684 -16.767 -0.043 -0.022 0.003 0.054 0.027 -0.003
-16.767 20.575 0.055 0.028 -0.003 -0.069 -0.035 0.004
-0.043 0.055 -10.253 0.010 -0.036 12.666 -0.014 0.049
-0.022 0.028 0.010 -10.254 0.059 -0.014 12.667 -0.078
0.003 -0.003 -0.036 0.059 -10.358 0.049 -0.078 12.806
0.054 -0.069 12.666 -0.014 0.049 -15.567 0.019 -0.065
0.027 -0.035 -0.014 12.667 -0.078 0.019 -15.568 0.105
-0.003 0.004 0.049 -0.078 12.806 -0.065 0.105 -15.754
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.152 0.074 -0.007 0.061 0.030 -0.003
0.576 0.141 0.140 0.070 -0.009 0.028 0.014 -0.001
0.152 0.140 2.267 -0.017 0.073 0.279 -0.013 0.050
0.074 0.070 -0.017 2.288 -0.118 -0.013 0.283 -0.081
-0.007 -0.009 0.073 -0.118 2.475 0.050 -0.081 0.421
0.061 0.028 0.279 -0.013 0.050 0.038 -0.004 0.014
0.030 0.014 -0.013 0.283 -0.081 -0.004 0.041 -0.023
-0.003 -0.001 0.050 -0.081 0.421 0.014 -0.023 0.080
------------------------ 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 -14.61188 971.90080 -104.33590 -70.09952 -28.51618 -580.33933
Hartree 729.53510 1385.66552 707.85848 -59.24019 -7.40849 -420.75393
E(xc) -203.99714 -203.19624 -204.24105 0.07581 -0.03273 -0.33710
Local -1296.08912 -2907.00145 -1199.12528 136.09745 32.02390 988.05088
n-local 16.89699 16.40871 15.84209 -0.36975 -1.15685 0.18925
augment 7.35869 6.38319 8.32540 -0.46930 0.32114 0.49548
Kinetic 749.34207 717.17020 765.14127 -6.06749 4.96587 12.32643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0322333 -5.1362077 -3.0019261 -0.0729922 0.1966531 -0.3683394
in kB -6.4603528 -8.2291155 -4.8096179 -0.1169464 0.3150731 -0.5901451
external PRESSURE = -6.4996954 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
-----------------------------------------------------------------------------------------------
-.275E+02 0.179E+03 0.638E+02 0.285E+02 -.197E+03 -.727E+02 -.125E+01 0.175E+02 0.887E+01 0.970E-04 -.158E-03 0.148E-03
-.718E+02 -.429E+02 0.130E+03 0.728E+02 0.386E+02 -.144E+03 -.131E+01 0.395E+01 0.142E+02 0.230E-03 -.402E-03 -.432E-03
0.139E+02 0.506E+02 -.118E+03 -.488E+00 -.521E+02 0.124E+03 -.132E+02 0.998E+00 -.682E+01 0.265E-03 -.313E-03 0.268E-03
0.949E+02 -.159E+03 0.140E+02 -.122E+03 0.161E+03 -.286E+02 0.283E+02 0.248E+00 0.136E+02 0.295E-03 0.357E-03 0.515E-03
0.119E+03 0.130E+03 0.325E+01 -.121E+03 -.131E+03 -.343E+01 0.285E+01 0.235E+01 0.454E+00 -.305E-03 0.981E-04 0.575E-03
-.161E+03 0.612E+02 0.161E+02 0.164E+03 -.632E+02 -.150E+02 -.344E+01 0.249E+01 -.138E+01 0.118E-03 0.835E-03 -.426E-03
0.745E+02 -.217E+02 -.152E+03 -.761E+02 0.223E+02 0.154E+03 0.138E+01 -.105E+01 -.225E+01 0.225E-03 -.531E-03 0.915E-04
-.388E+01 -.136E+03 0.441E+02 0.539E+01 0.141E+03 -.445E+02 -.785E+00 -.509E+01 0.379E+00 0.264E-03 -.721E-03 -.803E-04
0.126E+02 0.429E+02 -.244E+02 -.128E+02 -.456E+02 0.262E+02 0.228E+00 0.265E+01 -.179E+01 -.519E-04 -.652E-04 0.483E-04
0.439E+02 0.112E+02 0.292E+02 -.464E+02 -.109E+02 -.313E+02 0.243E+01 -.322E+00 0.204E+01 -.529E-04 -.475E-04 0.513E-04
-.334E+02 0.280E+02 0.315E+02 0.349E+02 -.296E+02 -.337E+02 -.157E+01 0.173E+01 0.219E+01 0.223E-04 -.251E-04 -.350E-04
-.409E+02 0.204E+01 -.322E+02 0.426E+02 -.154E+01 0.348E+02 -.174E+01 -.441E+00 -.258E+01 0.364E-04 0.100E-04 0.138E-04
0.483E+02 0.368E+01 -.201E+02 -.512E+02 -.413E+01 0.206E+02 0.306E+01 0.514E+00 -.404E+00 -.526E-04 -.534E-04 0.383E-04
-.127E+02 -.903E+01 -.467E+02 0.142E+02 0.946E+01 0.494E+02 -.157E+01 -.351E+00 -.269E+01 0.354E-04 -.494E-05 0.444E-04
0.285E+02 -.241E+02 0.223E+02 -.315E+02 0.247E+02 -.230E+02 0.279E+01 -.112E+01 0.770E+00 0.402E-04 0.454E-04 -.855E-05
-.238E+02 -.275E+02 0.288E+02 0.258E+02 0.289E+02 -.309E+02 -.185E+01 -.144E+01 0.207E+01 0.204E-05 0.321E-04 -.205E-04
-.205E+02 -.292E+02 -.239E+02 0.211E+02 0.303E+02 0.265E+02 -.782E+00 -.106E+01 -.267E+01 -.178E-04 0.308E-04 0.445E-05
-.487E+02 -.756E+02 0.818E+01 0.521E+02 0.788E+02 -.892E+01 -.471E+01 -.495E+01 0.133E+01 0.187E-03 0.210E-03 0.713E-05
-----------------------------------------------------------------------------------------------
-.887E+01 -.166E+02 -.254E+02 0.213E-13 0.000E+00 -.107E-12 0.886E+01 0.166E+02 0.254E+02 0.134E-02 -.702E-03 0.804E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67821 2.44261 4.71308 -0.208958 -0.134826 0.037080
5.61927 4.75646 3.65260 -0.284400 -0.316151 0.142267
3.31379 3.79594 6.58550 0.174661 -0.497508 -0.359912
2.71297 6.42787 6.32355 1.268242 2.256049 -0.994108
3.27157 2.50348 5.55935 0.162743 0.426838 0.269050
6.02448 3.28774 4.32065 -0.021159 0.538688 -0.242300
2.67024 5.12699 7.28403 -0.289334 -0.397701 0.584906
5.24791 6.36354 3.70421 0.722967 0.255277 0.016339
3.16461 1.27060 6.37699 -0.007389 -0.095288 -0.013931
2.13771 2.64944 4.61065 -0.047114 -0.023858 -0.048999
6.75497 2.48829 3.30001 -0.044639 0.107841 0.015086
6.84867 3.50478 5.54591 -0.039488 0.059619 -0.052479
1.20919 4.87547 7.48468 0.147130 0.065797 0.053664
3.41681 5.30789 8.56250 -0.020371 0.079422 -0.031231
3.88101 6.84888 3.34738 -0.168024 -0.525330 0.092301
6.13047 7.04375 2.72101 0.133434 0.016683 -0.054631
5.59183 6.89681 5.06671 -0.135556 -0.034246 0.001548
3.42716 7.13463 6.15178 -1.342744 -1.781304 0.585349
-----------------------------------------------------------------------------------
total drift: -0.002385 -0.003287 -0.010492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1860898061 eV
energy without entropy= -90.2095042572 energy(sigma->0) = -90.19389462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.231 2.967 0.004 4.202
3 1.234 2.979 0.004 4.217
4 1.237 2.947 0.008 4.193
5 0.671 0.954 0.303 1.928
6 0.670 0.945 0.299 1.914
7 0.672 0.971 0.322 1.965
8 0.682 0.974 0.204 1.860
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.137 0.005 0.000 0.142
--------------------------------------------------
tot 9.13 15.72 1.15 26.01
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.990
User time (sec): 163.646
System time (sec): 1.344
Elapsed time (sec): 165.335
Maximum memory used (kb): 891880.
Average memory used (kb): N/A
Minor page faults: 154711
Major page faults: 0
Voluntary context switches: 4411