./iterations/neb0_image02_iter121_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 02:07:26
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 0.240 0.481- 5 1.64 6 1.64
2 0.538 0.477 0.374- 6 1.64 8 1.65
3 0.328 0.373 0.669- 5 1.64 7 1.64
4 0.276 0.631 0.600- 18 0.97 7 1.65
5 0.330 0.242 0.569- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.717- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.535 0.642 0.375- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.119 0.652- 5 1.49
10 0.213 0.248 0.477- 5 1.49
11 0.661 0.261 0.321- 6 1.48
12 0.684 0.359 0.547- 6 1.49
13 0.117 0.496 0.738- 7 1.48
14 0.334 0.557 0.841- 7 1.49
15 0.397 0.690 0.348- 8 1.49
16 0.627 0.693 0.270- 8 1.49
17 0.580 0.693 0.508- 8 1.50
18 0.340 0.703 0.611- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467918460 0.239914880 0.480530240
0.538186060 0.477142280 0.374120040
0.328240210 0.372700260 0.669135420
0.275724500 0.630631300 0.599800000
0.329730100 0.242482700 0.569115940
0.593344370 0.334002830 0.431637690
0.262598110 0.515479260 0.717113550
0.535025900 0.641777390 0.375086170
0.326921310 0.119194190 0.652491390
0.212617660 0.247756840 0.477210300
0.660813920 0.261152080 0.321406520
0.684024640 0.358657110 0.547372430
0.117256610 0.495650210 0.738218000
0.334139390 0.556769990 0.841124730
0.396618610 0.690062200 0.347819140
0.627231870 0.693282070 0.269744420
0.579937280 0.693313410 0.508487830
0.339757090 0.702549000 0.610644220
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)
0.46791846 0.23991488 0.48053024
0.53818606 0.47714228 0.37412004
0.32824021 0.37270026 0.66913542
0.27572450 0.63063130 0.59980000
0.32973010 0.24248270 0.56911594
0.59334437 0.33400283 0.43163769
0.26259811 0.51547926 0.71711355
0.53502590 0.64177739 0.37508617
0.32692131 0.11919419 0.65249139
0.21261766 0.24775684 0.47721030
0.66081392 0.26115208 0.32140652
0.68402464 0.35865711 0.54737243
0.11725661 0.49565021 0.73821800
0.33413939 0.55676999 0.84112473
0.39661861 0.69006220 0.34781914
0.62723187 0.69328207 0.26974442
0.57993728 0.69331341 0.50848783
0.33975709 0.70254900 0.61064422
position of ions in cartesian coordinates (Angst):
4.67918460 2.39914880 4.80530240
5.38186060 4.77142280 3.74120040
3.28240210 3.72700260 6.69135420
2.75724500 6.30631300 5.99800000
3.29730100 2.42482700 5.69115940
5.93344370 3.34002830 4.31637690
2.62598110 5.15479260 7.17113550
5.35025900 6.41777390 3.75086170
3.26921310 1.19194190 6.52491390
2.12617660 2.47756840 4.77210300
6.60813920 2.61152080 3.21406520
6.84024640 3.58657110 5.47372430
1.17256610 4.95650210 7.38218000
3.34139390 5.56769990 8.41124730
3.96618610 6.90062200 3.47819140
6.27231870 6.93282070 2.69744420
5.79937280 6.93313410 5.08487830
3.39757090 7.02549000 6.10644220
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
Maximum index for augmentation-charges 4069 (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) : 0.3648691E+03 (-0.1432955E+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 = 896.32922014
-Hartree energ DENC = -2690.39156890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90058674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00154253
eigenvalues EBANDS = -273.69549281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.86910569 eV
energy without entropy = 364.86756317 energy(sigma->0) = 364.86859152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3608798E+03 (-0.3463163E+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 = 896.32922014
-Hartree energ DENC = -2690.39156890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90058674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00348929
eigenvalues EBANDS = -634.57724107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.98930420 eV
energy without entropy = 3.98581491 energy(sigma->0) = 3.98814110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9957226E+02 (-0.9923985E+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 = 896.32922014
-Hartree energ DENC = -2690.39156890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90058674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01911236
eigenvalues EBANDS = -734.16512554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58295721 eV
energy without entropy = -95.60206957 energy(sigma->0) = -95.58932800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4621732E+01 (-0.4610694E+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 = 896.32922014
-Hartree energ DENC = -2690.39156890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90058674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02590906
eigenvalues EBANDS = -738.79365448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20468945 eV
energy without entropy = -100.23059851 energy(sigma->0) = -100.21332581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8910551E-01 (-0.8906809E-01)
number of electron 50.0000156 magnetization
augmentation part 2.6731085 magnetization
Broyden mixing:
rms(total) = 0.22244E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2690.39156890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90058674
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02543564
eigenvalues EBANDS = -738.88228658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29379496 eV
energy without entropy = -100.31923061 energy(sigma->0) = -100.30227351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8620130E+01 (-0.3091656E+01)
number of electron 50.0000134 magnetization
augmentation part 2.1121229 magnetization
Broyden mixing:
rms(total) = 0.11714E+01 rms(broyden)= 0.11710E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2793.45802966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65225748
PAW double counting = 3108.20544567 -3046.62183662
entropy T*S EENTRO = 0.02106150
eigenvalues EBANDS = -632.43693446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67366475 eV
energy without entropy = -91.69472626 energy(sigma->0) = -91.68068525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8210956E+00 (-0.1841604E+00)
number of electron 50.0000131 magnetization
augmentation part 2.0238689 magnetization
Broyden mixing:
rms(total) = 0.48326E+00 rms(broyden)= 0.48319E+00
rms(prec ) = 0.59039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1419 1.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2819.86427812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74879896
PAW double counting = 4743.47876115 -4682.01149378
entropy T*S EENTRO = 0.01983097
eigenvalues EBANDS = -607.18855964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85256913 eV
energy without entropy = -90.87240010 energy(sigma->0) = -90.85917945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3841791E+00 (-0.5563163E-01)
number of electron 50.0000132 magnetization
augmentation part 2.0470361 magnetization
Broyden mixing:
rms(total) = 0.16925E+00 rms(broyden)= 0.16924E+00
rms(prec ) = 0.23114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2061 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2834.86178819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97858561
PAW double counting = 5450.90282236 -5389.43794674
entropy T*S EENTRO = 0.01895541
eigenvalues EBANDS = -593.03338980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46839002 eV
energy without entropy = -90.48734543 energy(sigma->0) = -90.47470849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8909580E-01 (-0.1393569E-01)
number of electron 50.0000132 magnetization
augmentation part 2.0506253 magnetization
Broyden mixing:
rms(total) = 0.43343E-01 rms(broyden)= 0.43320E-01
rms(prec ) = 0.86785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
2.3702 1.1087 1.1087 1.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2851.11029047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01920835
PAW double counting = 5764.01258337 -5702.60378613
entropy T*S EENTRO = 0.01875276
eigenvalues EBANDS = -577.68013343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37929422 eV
energy without entropy = -90.39804698 energy(sigma->0) = -90.38554514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6067794E-02 (-0.4852145E-02)
number of electron 50.0000132 magnetization
augmentation part 2.0395367 magnetization
Broyden mixing:
rms(total) = 0.32579E-01 rms(broyden)= 0.32565E-01
rms(prec ) = 0.55164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
2.2639 2.2639 0.9031 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2860.06697867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39161458
PAW double counting = 5798.81550729 -5737.42115335
entropy T*S EENTRO = 0.01840627
eigenvalues EBANDS = -569.07499388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37322642 eV
energy without entropy = -90.39163269 energy(sigma->0) = -90.37936185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3495442E-02 (-0.7149588E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0414264 magnetization
Broyden mixing:
rms(total) = 0.15214E-01 rms(broyden)= 0.15212E-01
rms(prec ) = 0.34000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.6854 1.9481 1.0871 1.0871 1.2308 1.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2861.09147400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34522891
PAW double counting = 5748.32465091 -5686.89852513
entropy T*S EENTRO = 0.01834706
eigenvalues EBANDS = -568.03932094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37672187 eV
energy without entropy = -90.39506893 energy(sigma->0) = -90.38283755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3432707E-02 (-0.8070845E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0463596 magnetization
Broyden mixing:
rms(total) = 0.13724E-01 rms(broyden)= 0.13712E-01
rms(prec ) = 0.24190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.6375 2.6375 0.9583 1.1361 1.1361 1.0807 1.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2863.50688241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41132455
PAW double counting = 5744.21691971 -5682.77571496
entropy T*S EENTRO = 0.01832129
eigenvalues EBANDS = -565.70849408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38015457 eV
energy without entropy = -90.39847586 energy(sigma->0) = -90.38626167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2700488E-02 (-0.1774495E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0450032 magnetization
Broyden mixing:
rms(total) = 0.80524E-02 rms(broyden)= 0.80510E-02
rms(prec ) = 0.15310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
3.3499 2.5401 2.1131 0.9349 1.0898 1.0898 1.0679 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2864.39739318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39569519
PAW double counting = 5723.91332804 -5662.46919377
entropy T*S EENTRO = 0.01824114
eigenvalues EBANDS = -564.80790380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38285506 eV
energy without entropy = -90.40109620 energy(sigma->0) = -90.38893544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3055492E-02 (-0.1388843E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0436218 magnetization
Broyden mixing:
rms(total) = 0.60645E-02 rms(broyden)= 0.60616E-02
rms(prec ) = 0.95902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
4.3616 2.4147 2.4147 1.1370 1.1370 1.0430 0.8883 0.9832 0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2865.91629211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43506465
PAW double counting = 5735.91491148 -5674.47137884
entropy T*S EENTRO = 0.01815140
eigenvalues EBANDS = -563.33073847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38591055 eV
energy without entropy = -90.40406195 energy(sigma->0) = -90.39196102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2216367E-02 (-0.3803178E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0426554 magnetization
Broyden mixing:
rms(total) = 0.45057E-02 rms(broyden)= 0.45045E-02
rms(prec ) = 0.67265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
5.2089 2.6781 2.2997 1.4976 1.0525 1.0525 1.0829 1.0829 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2866.45443149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44909068
PAW double counting = 5740.74102073 -5679.30054506
entropy T*S EENTRO = 0.01815516
eigenvalues EBANDS = -562.80578828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38812692 eV
energy without entropy = -90.40628208 energy(sigma->0) = -90.39417864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1499671E-02 (-0.7250314E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0445817 magnetization
Broyden mixing:
rms(total) = 0.33480E-02 rms(broyden)= 0.33440E-02
rms(prec ) = 0.47115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
5.8868 2.9638 2.6338 1.8166 1.0189 1.0189 1.1488 1.1488 1.1738 0.9264
0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2866.35785593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43197056
PAW double counting = 5734.43005099 -5672.98509305
entropy T*S EENTRO = 0.01815332
eigenvalues EBANDS = -562.89122380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38962659 eV
energy without entropy = -90.40777991 energy(sigma->0) = -90.39567770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8429762E-03 (-0.1387359E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0446186 magnetization
Broyden mixing:
rms(total) = 0.23716E-02 rms(broyden)= 0.23713E-02
rms(prec ) = 0.30081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
6.4627 3.0732 2.4760 2.1508 1.0253 1.0253 1.1384 1.1384 0.9941 0.9941
0.9023 1.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2866.44325397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43274054
PAW double counting = 5736.99543123 -5675.55082090
entropy T*S EENTRO = 0.01813117
eigenvalues EBANDS = -562.80706896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39046957 eV
energy without entropy = -90.40860074 energy(sigma->0) = -90.39651329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2013026E-03 (-0.6705939E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0443298 magnetization
Broyden mixing:
rms(total) = 0.97816E-03 rms(broyden)= 0.97714E-03
rms(prec ) = 0.13314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8952
6.7512 3.3237 2.3801 2.3801 1.4704 1.0438 1.0438 1.1616 1.1616 1.0666
1.0666 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2866.41283942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43074027
PAW double counting = 5737.21229060 -5675.76769936
entropy T*S EENTRO = 0.01812772
eigenvalues EBANDS = -562.83566201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39067087 eV
energy without entropy = -90.40879859 energy(sigma->0) = -90.39671344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.1709310E-03 (-0.2644755E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0440272 magnetization
Broyden mixing:
rms(total) = 0.32319E-03 rms(broyden)= 0.32229E-03
rms(prec ) = 0.52578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
7.3550 4.0476 2.6469 2.3172 1.7353 1.0248 1.0248 1.1036 1.1036 1.0623
1.0623 0.9618 0.8644 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2866.42639199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43198168
PAW double counting = 5738.73647163 -5677.29231559
entropy T*S EENTRO = 0.01811610
eigenvalues EBANDS = -562.82307497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39084180 eV
energy without entropy = -90.40895791 energy(sigma->0) = -90.39688050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5430614E-04 (-0.6186172E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0439518 magnetization
Broyden mixing:
rms(total) = 0.51610E-03 rms(broyden)= 0.51599E-03
rms(prec ) = 0.64732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
7.5199 4.1323 2.6323 2.0699 2.0699 1.0676 1.0676 1.1819 1.1819 1.1899
1.1899 1.0145 0.9096 0.9325 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2866.42481642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43202529
PAW double counting = 5738.96937859 -5677.52531037
entropy T*S EENTRO = 0.01811626
eigenvalues EBANDS = -562.82466079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39089611 eV
energy without entropy = -90.40901237 energy(sigma->0) = -90.39693486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3677938E-04 (-0.5128971E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0439235 magnetization
Broyden mixing:
rms(total) = 0.47926E-03 rms(broyden)= 0.47920E-03
rms(prec ) = 0.60780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
7.7438 4.4721 2.6159 2.6159 2.3388 1.7074 1.0343 1.0343 1.1291 1.1291
1.0703 1.0703 0.9670 0.9670 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2866.42359534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43226448
PAW double counting = 5738.29259208 -5676.84869756
entropy T*S EENTRO = 0.01812308
eigenvalues EBANDS = -562.82599096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39093289 eV
energy without entropy = -90.40905597 energy(sigma->0) = -90.39697391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1783017E-04 (-0.4538065E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0439957 magnetization
Broyden mixing:
rms(total) = 0.29971E-03 rms(broyden)= 0.29962E-03
rms(prec ) = 0.37463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9440
7.7492 4.5864 2.8068 2.8068 2.1195 1.8584 1.0752 1.0752 1.0617 1.0617
1.1126 1.1126 1.0075 1.0075 0.8957 0.8555 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2866.40461216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43124968
PAW double counting = 5737.52442665 -5676.08032215
entropy T*S EENTRO = 0.01812296
eigenvalues EBANDS = -562.84418703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39095072 eV
energy without entropy = -90.40907368 energy(sigma->0) = -90.39699170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1776426E-05 (-0.3768008E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0439957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.32922014
-Hartree energ DENC = -2866.39890628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43087671
PAW double counting = 5737.44140573 -5675.99719144
entropy T*S EENTRO = 0.01811914
eigenvalues EBANDS = -562.84962769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39095249 eV
energy without entropy = -90.40907163 energy(sigma->0) = -90.39699221
--------------------------------------------------------------------------------------------------------
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 -79.6573 2 -79.6596 3 -79.6555 4 -79.6823 5 -93.1118
6 -93.0785 7 -92.9859 8 -92.7591 9 -39.6609 10 -39.6390
11 -39.6305 12 -39.6202 13 -39.5573 14 -39.6676 15 -39.6620
16 -39.6591 17 -39.7680 18 -44.0394
E-fermi : -5.7605 XC(G=0): -2.6520 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2432 2.00000
2 -24.0220 2.00000
3 -23.6537 2.00000
4 -23.3301 2.00000
5 -14.0624 2.00000
6 -13.4218 2.00000
7 -12.6020 2.00000
8 -11.5704 2.00000
9 -10.5195 2.00000
10 -9.8239 2.00000
11 -9.4352 2.00000
12 -9.3448 2.00000
13 -8.9586 2.00000
14 -8.5953 2.00000
15 -8.4826 2.00000
16 -8.1934 2.00000
17 -7.8607 2.00000
18 -7.6131 2.00000
19 -7.1102 2.00000
20 -6.8986 2.00000
21 -6.7870 2.00000
22 -6.4656 2.00001
23 -6.3635 2.00017
24 -6.1365 2.02313
25 -5.9191 1.97647
26 -0.0096 0.00000
27 0.0713 0.00000
28 0.5768 0.00000
29 0.6305 0.00000
30 0.7138 0.00000
31 1.1732 0.00000
32 1.3745 0.00000
33 1.5297 0.00000
34 1.5861 0.00000
35 1.7675 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2437 2.00000
2 -24.0225 2.00000
3 -23.6541 2.00000
4 -23.3307 2.00000
5 -14.0627 2.00000
6 -13.4221 2.00000
7 -12.6024 2.00000
8 -11.5709 2.00000
9 -10.5189 2.00000
10 -9.8241 2.00000
11 -9.4373 2.00000
12 -9.3455 2.00000
13 -8.9585 2.00000
14 -8.5958 2.00000
15 -8.4822 2.00000
16 -8.1934 2.00000
17 -7.8616 2.00000
18 -7.6135 2.00000
19 -7.1127 2.00000
20 -6.8998 2.00000
21 -6.7882 2.00000
22 -6.4668 2.00001
23 -6.3653 2.00016
24 -6.1312 2.02493
25 -5.9242 1.98919
26 0.0679 0.00000
27 0.1317 0.00000
28 0.5341 0.00000
29 0.6839 0.00000
30 0.7597 0.00000
31 0.9354 0.00000
32 1.3083 0.00000
33 1.4462 0.00000
34 1.6549 0.00000
35 1.7445 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2438 2.00000
2 -24.0225 2.00000
3 -23.6541 2.00000
4 -23.3306 2.00000
5 -14.0621 2.00000
6 -13.4219 2.00000
7 -12.6042 2.00000
8 -11.5712 2.00000
9 -10.5162 2.00000
10 -9.8237 2.00000
11 -9.4350 2.00000
12 -9.3494 2.00000
13 -8.9583 2.00000
14 -8.5951 2.00000
15 -8.4862 2.00000
16 -8.1951 2.00000
17 -7.8631 2.00000
18 -7.6124 2.00000
19 -7.1106 2.00000
20 -6.8979 2.00000
21 -6.7844 2.00000
22 -6.4716 2.00001
23 -6.3622 2.00018
24 -6.1368 2.02300
25 -5.9138 1.96179
26 -0.0077 0.00000
27 0.1047 0.00000
28 0.5115 0.00000
29 0.6427 0.00000
30 0.9621 0.00000
31 1.0084 0.00000
32 1.0965 0.00000
33 1.5325 0.00000
34 1.5901 0.00000
35 1.6822 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2438 2.00000
2 -24.0225 2.00000
3 -23.6540 2.00000
4 -23.3306 2.00000
5 -14.0627 2.00000
6 -13.4220 2.00000
7 -12.6025 2.00000
8 -11.5711 2.00000
9 -10.5193 2.00000
10 -9.8246 2.00000
11 -9.4367 2.00000
12 -9.3449 2.00000
13 -8.9586 2.00000
14 -8.5952 2.00000
15 -8.4830 2.00000
16 -8.1938 2.00000
17 -7.8617 2.00000
18 -7.6140 2.00000
19 -7.1127 2.00000
20 -6.8965 2.00000
21 -6.7880 2.00000
22 -6.4669 2.00001
23 -6.3646 2.00017
24 -6.1371 2.02292
25 -5.9205 1.97992
26 0.0722 0.00000
27 0.1269 0.00000
28 0.5078 0.00000
29 0.6762 0.00000
30 0.7187 0.00000
31 1.0561 0.00000
32 1.2357 0.00000
33 1.4848 0.00000
34 1.6295 0.00000
35 1.6740 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2436 2.00000
2 -24.0225 2.00000
3 -23.6542 2.00000
4 -23.3305 2.00000
5 -14.0621 2.00000
6 -13.4218 2.00000
7 -12.6043 2.00000
8 -11.5710 2.00000
9 -10.5154 2.00000
10 -9.8235 2.00000
11 -9.4367 2.00000
12 -9.3496 2.00000
13 -8.9577 2.00000
14 -8.5951 2.00000
15 -8.4855 2.00000
16 -8.1945 2.00000
17 -7.8634 2.00000
18 -7.6121 2.00000
19 -7.1120 2.00000
20 -6.8987 2.00000
21 -6.7845 2.00000
22 -6.4721 2.00001
23 -6.3634 2.00017
24 -6.1307 2.02512
25 -5.9182 1.97403
26 0.0410 0.00000
27 0.1556 0.00000
28 0.5769 0.00000
29 0.6785 0.00000
30 0.8307 0.00000
31 1.0490 0.00000
32 1.1795 0.00000
33 1.3308 0.00000
34 1.5212 0.00000
35 1.6155 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2436 2.00000
2 -24.0225 2.00000
3 -23.6540 2.00000
4 -23.3307 2.00000
5 -14.0621 2.00000
6 -13.4217 2.00000
7 -12.6044 2.00000
8 -11.5714 2.00000
9 -10.5157 2.00000
10 -9.8242 2.00000
11 -9.4359 2.00000
12 -9.3490 2.00000
13 -8.9577 2.00000
14 -8.5945 2.00000
15 -8.4862 2.00000
16 -8.1949 2.00000
17 -7.8634 2.00000
18 -7.6125 2.00000
19 -7.1120 2.00000
20 -6.8954 2.00000
21 -6.7842 2.00000
22 -6.4724 2.00001
23 -6.3629 2.00018
24 -6.1367 2.02304
25 -5.9140 1.96232
26 0.0575 0.00000
27 0.1451 0.00000
28 0.5049 0.00000
29 0.6899 0.00000
30 0.8233 0.00000
31 1.0392 0.00000
32 1.1827 0.00000
33 1.3765 0.00000
34 1.5242 0.00000
35 1.6870 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2437 2.00000
2 -24.0224 2.00000
3 -23.6539 2.00000
4 -23.3307 2.00000
5 -14.0627 2.00000
6 -13.4220 2.00000
7 -12.6026 2.00000
8 -11.5710 2.00000
9 -10.5184 2.00000
10 -9.8244 2.00000
11 -9.4381 2.00000
12 -9.3451 2.00000
13 -8.9580 2.00000
14 -8.5951 2.00000
15 -8.4821 2.00000
16 -8.1933 2.00000
17 -7.8622 2.00000
18 -7.6139 2.00000
19 -7.1145 2.00000
20 -6.8972 2.00000
21 -6.7881 2.00000
22 -6.4676 2.00001
23 -6.3657 2.00016
24 -6.1310 2.02502
25 -5.9244 1.98976
26 0.0857 0.00000
27 0.2106 0.00000
28 0.5906 0.00000
29 0.6586 0.00000
30 0.8258 0.00000
31 0.9712 0.00000
32 1.2322 0.00000
33 1.3256 0.00000
34 1.4674 0.00000
35 1.6535 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2434 2.00000
2 -24.0220 2.00000
3 -23.6536 2.00000
4 -23.3303 2.00000
5 -14.0619 2.00000
6 -13.4215 2.00000
7 -12.6042 2.00000
8 -11.5708 2.00000
9 -10.5147 2.00000
10 -9.8236 2.00000
11 -9.4372 2.00000
12 -9.3489 2.00000
13 -8.9567 2.00000
14 -8.5939 2.00000
15 -8.4849 2.00000
16 -8.1941 2.00000
17 -7.8636 2.00000
18 -7.6117 2.00000
19 -7.1133 2.00000
20 -6.8957 2.00000
21 -6.7837 2.00000
22 -6.4727 2.00001
23 -6.3633 2.00017
24 -6.1301 2.02534
25 -5.9177 1.97263
26 0.0941 0.00000
27 0.1905 0.00000
28 0.5750 0.00000
29 0.6280 0.00000
30 0.9305 0.00000
31 1.1197 0.00000
32 1.1699 0.00000
33 1.3256 0.00000
34 1.4858 0.00000
35 1.6182 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
13.674 -16.754 -0.046 -0.019 0.006 0.057 0.024 -0.008
-16.754 20.557 0.058 0.025 -0.008 -0.073 -0.031 0.010
-0.046 0.058 -10.246 0.015 -0.039 12.656 -0.020 0.052
-0.019 0.025 0.015 -10.248 0.063 -0.020 12.658 -0.084
0.006 -0.008 -0.039 0.063 -10.334 0.052 -0.084 12.773
0.057 -0.073 12.656 -0.020 0.052 -15.552 0.027 -0.070
0.024 -0.031 -0.020 12.658 -0.084 0.027 -15.554 0.113
-0.008 0.010 0.052 -0.084 12.773 -0.070 0.113 -15.710
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.160 0.066 -0.022 0.064 0.027 -0.009
0.573 0.140 0.148 0.062 -0.021 0.029 0.012 -0.004
0.160 0.148 2.277 -0.029 0.077 0.285 -0.020 0.053
0.066 0.062 -0.029 2.293 -0.125 -0.020 0.289 -0.086
-0.022 -0.021 0.077 -0.125 2.450 0.053 -0.087 0.405
0.064 0.029 0.285 -0.020 0.053 0.040 -0.006 0.015
0.027 0.012 -0.020 0.289 -0.087 -0.006 0.042 -0.024
-0.009 -0.004 0.053 -0.086 0.405 0.015 -0.024 0.075
------------------------ 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 -28.95140 1040.43291 -115.15436 -44.76857 -72.38754 -589.34486
Hartree 730.13428 1439.14180 697.14706 -56.56658 -46.07641 -433.14313
E(xc) -204.32277 -203.42435 -204.46971 0.12580 -0.02579 -0.25921
Local -1285.10124 -3025.77922 -1177.63562 111.53413 117.50394 1013.54879
n-local 17.01169 16.51508 15.88374 0.23955 -0.49130 -0.26829
augment 7.46324 6.09969 8.22991 -0.70073 0.07407 0.26877
Kinetic 753.44184 716.54357 765.65756 -9.62757 1.20097 8.80970
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7912927 -2.9374618 -2.8083689 0.2360294 -0.2020495 -0.3882285
in kB -4.4721459 -4.7063346 -4.4995049 0.3781610 -0.3237191 -0.6220110
external PRESSURE = -4.5593285 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
-----------------------------------------------------------------------------------------------
-.392E+02 0.185E+03 0.577E+02 0.418E+02 -.204E+03 -.656E+02 -.266E+01 0.187E+02 0.790E+01 -.102E-03 -.240E-03 0.344E-03
-.411E+02 -.416E+02 0.133E+03 0.308E+02 0.372E+02 -.145E+03 0.103E+02 0.449E+01 0.119E+02 0.712E-03 0.411E-03 0.272E-03
0.183E+02 0.552E+02 -.144E+03 -.589E+01 -.575E+02 0.154E+03 -.124E+02 0.228E+01 -.105E+02 -.367E-03 -.352E-03 0.660E-04
0.105E+03 -.142E+03 0.455E+02 -.130E+03 0.135E+03 -.730E+02 0.248E+02 0.695E+01 0.275E+02 -.455E-03 0.467E-03 0.562E-04
0.111E+03 0.137E+03 -.585E+01 -.114E+03 -.139E+03 0.558E+01 0.270E+01 0.222E+01 0.321E+00 -.663E-03 -.623E-03 0.169E-03
-.164E+03 0.608E+02 0.269E+02 0.168E+03 -.616E+02 -.266E+02 -.358E+01 0.836E+00 -.274E+00 0.102E-02 -.871E-03 0.363E-03
0.835E+02 -.399E+02 -.147E+03 -.855E+02 0.415E+02 0.150E+03 0.186E+01 -.173E+01 -.264E+01 -.324E-03 0.810E-03 -.707E-04
-.337E+02 -.144E+03 0.474E+02 0.337E+02 0.148E+03 -.477E+02 0.120E-01 -.355E+01 0.202E+00 -.272E-05 0.148E-02 0.438E-04
0.978E+01 0.428E+02 -.260E+02 -.982E+01 -.454E+02 0.278E+02 0.629E-01 0.262E+01 -.178E+01 -.606E-04 -.561E-04 0.208E-05
0.446E+02 0.146E+02 0.273E+02 -.470E+02 -.145E+02 -.293E+02 0.248E+01 -.107E+00 0.195E+01 -.273E-04 -.592E-04 0.722E-04
-.325E+02 0.262E+02 0.351E+02 0.340E+02 -.277E+02 -.375E+02 -.145E+01 0.158E+01 0.239E+01 0.690E-04 -.816E-04 -.792E-05
-.434E+02 0.103E+01 -.298E+02 0.453E+02 -.511E+00 0.322E+02 -.191E+01 -.509E+00 -.245E+01 0.790E-04 -.356E-04 0.425E-04
0.487E+02 0.695E+00 -.201E+02 -.520E+02 -.114E+01 0.206E+02 0.315E+01 0.407E+00 -.449E+00 -.218E-04 0.187E-04 0.153E-04
-.112E+02 -.160E+02 -.465E+02 0.127E+02 0.169E+02 0.491E+02 -.150E+01 -.845E+00 -.264E+01 -.218E-04 0.507E-04 0.350E-04
0.271E+02 -.268E+02 0.232E+02 -.299E+02 0.277E+02 -.238E+02 0.293E+01 -.995E+00 0.563E+00 0.408E-04 0.818E-04 0.208E-04
-.261E+02 -.239E+02 0.303E+02 0.280E+02 0.250E+02 -.325E+02 -.191E+01 -.108E+01 0.220E+01 -.178E-04 0.784E-04 0.851E-05
-.240E+02 -.286E+02 -.245E+02 0.249E+02 0.297E+02 0.272E+02 -.952E+00 -.104E+01 -.267E+01 -.204E-04 0.730E-04 -.137E-04
-.492E+02 -.848E+02 -.135E+02 0.547E+02 0.910E+02 0.142E+02 -.542E+01 -.631E+01 -.727E+00 -.304E-03 -.236E-03 -.259E-04
-----------------------------------------------------------------------------------------------
-.165E+02 -.239E+02 -.307E+02 0.995E-13 0.995E-13 -.195E-13 0.166E+02 0.239E+02 0.307E+02 -.465E-03 0.913E-03 0.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67918 2.39915 4.80530 -0.033460 -0.011602 0.014945
5.38186 4.77142 3.74120 -0.006272 0.030660 -0.031058
3.28240 3.72700 6.69135 0.049980 -0.047688 -0.005981
2.75725 6.30631 5.99800 -0.005230 0.127358 -0.034445
3.29730 2.42483 5.69116 -0.038076 0.025257 0.058755
5.93344 3.34003 4.31638 -0.023521 0.016161 -0.013550
2.62598 5.15479 7.17114 -0.067812 -0.106279 0.094180
5.35026 6.41777 3.75086 0.010170 0.019573 -0.045066
3.26921 1.19194 6.52491 0.020306 0.011239 -0.013216
2.12618 2.47757 4.77210 0.006872 0.005421 -0.018874
6.60814 2.61152 3.21407 0.032833 -0.008740 -0.008875
6.84025 3.58657 5.47372 0.016870 0.010965 -0.007636
1.17257 4.95650 7.38218 -0.073787 -0.040492 0.044153
3.34139 5.56770 8.41125 -0.002543 0.023374 -0.018825
3.96619 6.90062 3.47819 0.053972 -0.040043 -0.020988
6.27232 6.93282 2.69744 0.021244 0.003690 0.014313
5.79937 6.93313 5.08488 -0.021035 0.004123 -0.009439
3.39757 7.02549 6.10644 0.059489 -0.022977 0.001607
-----------------------------------------------------------------------------------
total drift: 0.031954 0.010557 -0.006202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3909524937 eV
energy without entropy= -90.4090716323 energy(sigma->0) = -90.39699221
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.232 2.979 0.005 4.215
3 1.235 2.978 0.005 4.217
4 1.244 2.950 0.010 4.205
5 0.671 0.957 0.307 1.935
6 0.671 0.959 0.309 1.939
7 0.674 0.965 0.303 1.942
8 0.686 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.442
User time (sec): 157.582
System time (sec): 0.860
Elapsed time (sec): 158.568
Maximum memory used (kb): 890804.
Average memory used (kb): N/A
Minor page faults: 175372
Major page faults: 0
Voluntary context switches: 3516