iterations/neb0_image03_iter191_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:24:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.459 0.263 0.493- 6 1.63 5 1.64
2 0.530 0.494 0.371- 6 1.64 8 1.65
3 0.307 0.350 0.699- 5 1.64 7 1.64
4 0.323 0.612 0.623- 18 0.97 7 1.67
5 0.324 0.237 0.582- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.261 0.504 0.733- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.560 0.656 0.363- 17 1.49 15 1.49 16 1.50 2 1.65
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.270 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.112 0.514 0.731- 7 1.49
14 0.318 0.536 0.866- 7 1.48
15 0.434 0.726 0.326- 8 1.49
16 0.662 0.682 0.256- 8 1.50
17 0.609 0.708 0.494- 8 1.49
18 0.259 0.651 0.562- 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)
0.459176120 0.263236980 0.493135630
0.530408700 0.493617490 0.371377310
0.307163650 0.350102840 0.699260690
0.322724460 0.611638900 0.622608180
0.324208780 0.236894670 0.582364480
0.583081000 0.350091710 0.431347460
0.260660740 0.503785730 0.733498280
0.560052490 0.656050310 0.363180650
0.339035860 0.105304510 0.648676840
0.206272560 0.239537450 0.492062200
0.640114630 0.269932810 0.319226300
0.683743190 0.375307010 0.539411970
0.112389690 0.514067970 0.731001460
0.317930490 0.536343000 0.865614820
0.433501530 0.726060260 0.325593840
0.661964140 0.681622930 0.256332410
0.608999500 0.707806000 0.494395340
0.258658700 0.651117510 0.561969930
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)
0.45917612 0.26323698 0.49313563
0.53040870 0.49361749 0.37137731
0.30716365 0.35010284 0.69926069
0.32272446 0.61163890 0.62260818
0.32420878 0.23689467 0.58236448
0.58308100 0.35009171 0.43134746
0.26066074 0.50378573 0.73349828
0.56005249 0.65605031 0.36318065
0.33903586 0.10530451 0.64867684
0.20627256 0.23953745 0.49206220
0.64011463 0.26993281 0.31922630
0.68374319 0.37530701 0.53941197
0.11238969 0.51406797 0.73100146
0.31793049 0.53634300 0.86561482
0.43350153 0.72606026 0.32559384
0.66196414 0.68162293 0.25633241
0.60899950 0.70780600 0.49439534
0.25865870 0.65111751 0.56196993
position of ions in cartesian coordinates (Angst):
4.59176120 2.63236980 4.93135630
5.30408700 4.93617490 3.71377310
3.07163650 3.50102840 6.99260690
3.22724460 6.11638900 6.22608180
3.24208780 2.36894670 5.82364480
5.83081000 3.50091710 4.31347460
2.60660740 5.03785730 7.33498280
5.60052490 6.56050310 3.63180650
3.39035860 1.05304510 6.48676840
2.06272560 2.39537450 4.92062200
6.40114630 2.69932810 3.19226300
6.83743190 3.75307010 5.39411970
1.12389690 5.14067970 7.31001460
3.17930490 5.36343000 8.65614820
4.33501530 7.26060260 3.25593840
6.61964140 6.81622930 2.56332410
6.08999500 7.07806000 4.94395340
2.58658700 6.51117510 5.61969930
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3640898E+03 (-0.1432435E+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 = 872.43212428
-Hartree energ DENC = -2666.97636061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80944832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00007547
eigenvalues EBANDS = -273.90010917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.08984534 eV
energy without entropy = 364.08992081 energy(sigma->0) = 364.08987050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640627E+03 (-0.3540421E+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 = 872.43212428
-Hartree energ DENC = -2666.97636061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80944832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00206890
eigenvalues EBANDS = -637.96496786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.02713102 eV
energy without entropy = 0.02506212 energy(sigma->0) = 0.02644139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9612086E+02 (-0.9581356E+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 = 872.43212428
-Hartree energ DENC = -2666.97636061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80944832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02241738
eigenvalues EBANDS = -734.10617972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09373236 eV
energy without entropy = -96.11614974 energy(sigma->0) = -96.10120482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4181478E+01 (-0.4169993E+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 = 872.43212428
-Hartree energ DENC = -2666.97636061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80944832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02707658
eigenvalues EBANDS = -738.29231668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27521012 eV
energy without entropy = -100.30228670 energy(sigma->0) = -100.28423565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8218846E-01 (-0.8215148E-01)
number of electron 50.0000095 magnetization
augmentation part 2.6720694 magnetization
Broyden mixing:
rms(total) = 0.22224E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2666.97636061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80944832
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02666027
eigenvalues EBANDS = -738.37408884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35739859 eV
energy without entropy = -100.38405886 energy(sigma->0) = -100.36628534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8633832E+01 (-0.3100914E+01)
number of electron 50.0000081 magnetization
augmentation part 2.1104358 magnetization
Broyden mixing:
rms(total) = 0.11692E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2770.48821875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56667601
PAW double counting = 3104.00893911 -3042.42229951
entropy T*S EENTRO = 0.02800885
eigenvalues EBANDS = -631.48394786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72356666 eV
energy without entropy = -91.75157551 energy(sigma->0) = -91.73290295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8397617E+00 (-0.1832669E+00)
number of electron 50.0000080 magnetization
augmentation part 2.0227519 magnetization
Broyden mixing:
rms(total) = 0.48379E+00 rms(broyden)= 0.48372E+00
rms(prec ) = 0.59268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
1.1395 1.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2797.34524912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67841580
PAW double counting = 4730.42377320 -4668.94811881
entropy T*S EENTRO = 0.02756314
eigenvalues EBANDS = -605.78746468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88380499 eV
energy without entropy = -90.91136814 energy(sigma->0) = -90.89299271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3966880E+00 (-0.5614279E-01)
number of electron 50.0000081 magnetization
augmentation part 2.0453441 magnetization
Broyden mixing:
rms(total) = 0.16913E+00 rms(broyden)= 0.16911E+00
rms(prec ) = 0.23413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.1833 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2812.75873015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92497367
PAW double counting = 5443.04095222 -5381.56836364
entropy T*S EENTRO = 0.02455766
eigenvalues EBANDS = -591.21778219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48711695 eV
energy without entropy = -90.51167461 energy(sigma->0) = -90.49530283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9697214E-01 (-0.1310706E-01)
number of electron 50.0000081 magnetization
augmentation part 2.0489228 magnetization
Broyden mixing:
rms(total) = 0.44403E-01 rms(broyden)= 0.44381E-01
rms(prec ) = 0.91554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.3879 1.1114 1.1114 1.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2828.96133685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95215529
PAW double counting = 5739.91614828 -5678.49812976
entropy T*S EENTRO = 0.02193023
eigenvalues EBANDS = -575.88818747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39014480 eV
energy without entropy = -90.41207503 energy(sigma->0) = -90.39745488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8154608E-02 (-0.5589920E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0383549 magnetization
Broyden mixing:
rms(total) = 0.35786E-01 rms(broyden)= 0.35769E-01
rms(prec ) = 0.61975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
2.1156 2.1156 0.9425 1.1437 1.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2837.59098066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31973942
PAW double counting = 5778.88358872 -5717.48036139
entropy T*S EENTRO = 0.01927268
eigenvalues EBANDS = -567.60052444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38199020 eV
energy without entropy = -90.40126287 energy(sigma->0) = -90.38841442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4320266E-02 (-0.1405232E-02)
number of electron 50.0000081 magnetization
augmentation part 2.0442908 magnetization
Broyden mixing:
rms(total) = 0.13872E-01 rms(broyden)= 0.13863E-01
rms(prec ) = 0.36699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.5961 2.1048 1.0631 1.0631 1.1376 1.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2838.27580427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23450579
PAW double counting = 5715.72461417 -5654.28162498
entropy T*S EENTRO = 0.01932104
eigenvalues EBANDS = -566.87459768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38631046 eV
energy without entropy = -90.40563150 energy(sigma->0) = -90.39275081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2077667E-02 (-0.5983495E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0442590 magnetization
Broyden mixing:
rms(total) = 0.13642E-01 rms(broyden)= 0.13638E-01
rms(prec ) = 0.25915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.6938 2.6938 0.9421 1.1739 1.1739 1.0575 1.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2841.75590381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35665738
PAW double counting = 5726.69222948 -5665.24500863
entropy T*S EENTRO = 0.01837104
eigenvalues EBANDS = -563.52200906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38838813 eV
energy without entropy = -90.40675916 energy(sigma->0) = -90.39451181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.3344209E-02 (-0.3349305E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0423594 magnetization
Broyden mixing:
rms(total) = 0.81031E-02 rms(broyden)= 0.80977E-02
rms(prec ) = 0.15747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
3.2047 2.3689 2.0712 0.9404 1.1296 1.1296 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2843.16453196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36520368
PAW double counting = 5714.44350347 -5652.99096936
entropy T*S EENTRO = 0.01711984
eigenvalues EBANDS = -562.12933349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39173234 eV
energy without entropy = -90.40885218 energy(sigma->0) = -90.39743895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3858813E-02 (-0.1579840E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0416208 magnetization
Broyden mixing:
rms(total) = 0.68251E-02 rms(broyden)= 0.68226E-02
rms(prec ) = 0.10503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
4.2241 2.4015 2.4015 1.1806 1.1806 1.0461 0.9031 0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.43664975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39779698
PAW double counting = 5723.34447707 -5661.88882937
entropy T*S EENTRO = 0.01639400
eigenvalues EBANDS = -560.89605556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39559115 eV
energy without entropy = -90.41198516 energy(sigma->0) = -90.40105582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1827761E-02 (-0.2568273E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0416082 magnetization
Broyden mixing:
rms(total) = 0.43878E-02 rms(broyden)= 0.43875E-02
rms(prec ) = 0.70483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7956
5.1820 2.6893 2.3626 1.1048 1.1048 1.2028 1.2028 0.9294 1.0888 1.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.81007304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39990450
PAW double counting = 5719.90631298 -5658.45140553
entropy T*S EENTRO = 0.01626210
eigenvalues EBANDS = -560.52569540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39741891 eV
energy without entropy = -90.41368102 energy(sigma->0) = -90.40283961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1930499E-02 (-0.6784350E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0425480 magnetization
Broyden mixing:
rms(total) = 0.27267E-02 rms(broyden)= 0.27228E-02
rms(prec ) = 0.41629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7972
5.8394 2.7891 2.3841 1.0832 1.0832 1.2194 1.2194 1.3207 1.1186 0.9266
0.7850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.79150996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38717593
PAW double counting = 5718.08881928 -5656.63283656
entropy T*S EENTRO = 0.01636973
eigenvalues EBANDS = -560.53464330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39934941 eV
energy without entropy = -90.41571915 energy(sigma->0) = -90.40480599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6078708E-03 (-0.7007120E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0425658 magnetization
Broyden mixing:
rms(total) = 0.25910E-02 rms(broyden)= 0.25908E-02
rms(prec ) = 0.35888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
6.1226 2.8170 2.4134 1.1597 1.1597 1.3136 1.3136 1.4901 1.2567 0.9370
0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.78800655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38523103
PAW double counting = 5718.40402164 -5656.94839867
entropy T*S EENTRO = 0.01626536
eigenvalues EBANDS = -560.53634557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39995728 eV
energy without entropy = -90.41622265 energy(sigma->0) = -90.40537907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.6480979E-03 (-0.2434136E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0423484 magnetization
Broyden mixing:
rms(total) = 0.14392E-02 rms(broyden)= 0.14368E-02
rms(prec ) = 0.19831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8378
6.5653 3.2463 2.4780 2.0582 1.1478 1.1478 1.1437 1.1437 1.1513 0.9603
0.9107 0.9695 0.9695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.77429560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38286187
PAW double counting = 5719.32217042 -5657.86661640
entropy T*S EENTRO = 0.01604127
eigenvalues EBANDS = -560.54804241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40060538 eV
energy without entropy = -90.41664666 energy(sigma->0) = -90.40595247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1298398E-03 (-0.3506168E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0422686 magnetization
Broyden mixing:
rms(total) = 0.80362E-03 rms(broyden)= 0.80346E-03
rms(prec ) = 0.11359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
7.2031 3.7950 2.5413 2.3689 1.1094 1.1094 1.4222 1.0245 1.0245 1.1408
1.1408 1.0135 0.9279 0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.76967491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38245823
PAW double counting = 5719.63769563 -5658.18255129
entropy T*S EENTRO = 0.01610232
eigenvalues EBANDS = -560.55204067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40073522 eV
energy without entropy = -90.41683754 energy(sigma->0) = -90.40610266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1158291E-03 (-0.2419847E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0422563 magnetization
Broyden mixing:
rms(total) = 0.35299E-03 rms(broyden)= 0.35240E-03
rms(prec ) = 0.55575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8818
7.4010 4.1316 2.6053 2.3214 1.0836 1.0836 1.4818 1.0061 1.0061 1.1864
1.1864 1.0704 0.9103 0.8762 0.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.76673004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38216819
PAW double counting = 5719.76960264 -5658.31437949
entropy T*S EENTRO = 0.01610925
eigenvalues EBANDS = -560.55489708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40085105 eV
energy without entropy = -90.41696030 energy(sigma->0) = -90.40622080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4017694E-04 (-0.4259519E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0422561 magnetization
Broyden mixing:
rms(total) = 0.22917E-03 rms(broyden)= 0.22904E-03
rms(prec ) = 0.37713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
7.7493 4.5170 2.6229 2.3768 1.9703 1.1120 1.1120 1.5039 1.0482 1.0482
1.1576 1.1576 1.0521 0.9705 0.8751 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.76587433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38228702
PAW double counting = 5719.67309326 -5658.21784022
entropy T*S EENTRO = 0.01609916
eigenvalues EBANDS = -560.55593158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40089123 eV
energy without entropy = -90.41699038 energy(sigma->0) = -90.40625761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4405676E-04 (-0.7961851E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0422874 magnetization
Broyden mixing:
rms(total) = 0.18536E-03 rms(broyden)= 0.18514E-03
rms(prec ) = 0.26707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.9267 4.8104 2.8634 2.4514 2.2211 1.0908 1.0908 1.0616 1.0616 1.3387
1.1596 1.1596 0.9976 0.9976 0.8868 0.9284 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.75499850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38201881
PAW double counting = 5719.40118664 -5657.94575012
entropy T*S EENTRO = 0.01606148
eigenvalues EBANDS = -560.56672905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40093528 eV
energy without entropy = -90.41699676 energy(sigma->0) = -90.40628911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7273616E-05 (-0.2121595E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0422874 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.43212428
-Hartree energ DENC = -2844.75569316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38214973
PAW double counting = 5719.41521614 -5657.95980546
entropy T*S EENTRO = 0.01605808
eigenvalues EBANDS = -560.56614337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40094256 eV
energy without entropy = -90.41700064 energy(sigma->0) = -90.40629525
--------------------------------------------------------------------------------------------------------
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 -79.6254 2 -79.5425 3 -79.6610 4 -79.6710 5 -93.0531
6 -93.0389 7 -93.0203 8 -92.6580 9 -39.6010 10 -39.6132
11 -39.5315 12 -39.5507 13 -39.7226 14 -39.6666 15 -39.6354
16 -39.5429 17 -39.5702 18 -44.0732
E-fermi : -5.7224 XC(G=0): -2.6631 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2379 2.00000
2 -23.9464 2.00000
3 -23.6231 2.00000
4 -23.2885 2.00000
5 -14.0638 2.00000
6 -13.3011 2.00000
7 -12.4793 2.00000
8 -11.5152 2.00000
9 -10.4375 2.00000
10 -9.9280 2.00000
11 -9.3865 2.00000
12 -9.1893 2.00000
13 -9.0052 2.00000
14 -8.7393 2.00000
15 -8.2030 2.00000
16 -8.0542 2.00000
17 -7.8170 2.00000
18 -7.5786 2.00000
19 -7.2418 2.00000
20 -6.8669 2.00000
21 -6.6552 2.00000
22 -6.3632 2.00006
23 -6.3400 2.00011
24 -6.1265 2.01496
25 -5.8833 1.98248
26 -0.0933 0.00000
27 0.2094 0.00000
28 0.5860 0.00000
29 0.6566 0.00000
30 0.7111 0.00000
31 1.1309 0.00000
32 1.4588 0.00000
33 1.5340 0.00000
34 1.6543 0.00000
35 1.6711 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2383 2.00000
2 -23.9470 2.00000
3 -23.6235 2.00000
4 -23.2890 2.00000
5 -14.0641 2.00000
6 -13.3015 2.00000
7 -12.4797 2.00000
8 -11.5158 2.00000
9 -10.4362 2.00000
10 -9.9294 2.00000
11 -9.3883 2.00000
12 -9.1892 2.00000
13 -9.0044 2.00000
14 -8.7402 2.00000
15 -8.2036 2.00000
16 -8.0545 2.00000
17 -7.8177 2.00000
18 -7.5786 2.00000
19 -7.2434 2.00000
20 -6.8685 2.00000
21 -6.6558 2.00000
22 -6.3658 2.00005
23 -6.3405 2.00011
24 -6.1231 2.01581
25 -5.8880 1.99386
26 0.0381 0.00000
27 0.2862 0.00000
28 0.5188 0.00000
29 0.6148 0.00000
30 0.7360 0.00000
31 0.9585 0.00000
32 1.2707 0.00000
33 1.4521 0.00000
34 1.6691 0.00000
35 1.7681 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2384 2.00000
2 -23.9471 2.00000
3 -23.6235 2.00000
4 -23.2889 2.00000
5 -14.0637 2.00000
6 -13.3014 2.00000
7 -12.4806 2.00000
8 -11.5158 2.00000
9 -10.4348 2.00000
10 -9.9292 2.00000
11 -9.3895 2.00000
12 -9.1916 2.00000
13 -9.0034 2.00000
14 -8.7372 2.00000
15 -8.2037 2.00000
16 -8.0579 2.00000
17 -7.8195 2.00000
18 -7.5806 2.00000
19 -7.2411 2.00000
20 -6.8704 2.00000
21 -6.6537 2.00000
22 -6.3633 2.00006
23 -6.3370 2.00012
24 -6.1294 2.01424
25 -5.8809 1.97642
26 -0.0604 0.00000
27 0.2738 0.00000
28 0.5030 0.00000
29 0.6698 0.00000
30 0.9173 0.00000
31 1.0434 0.00000
32 1.1082 0.00000
33 1.5755 0.00000
34 1.6055 0.00000
35 1.6950 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2384 2.00000
2 -23.9470 2.00000
3 -23.6235 2.00000
4 -23.2889 2.00000
5 -14.0642 2.00000
6 -13.3012 2.00000
7 -12.4799 2.00000
8 -11.5158 2.00000
9 -10.4375 2.00000
10 -9.9285 2.00000
11 -9.3874 2.00000
12 -9.1906 2.00000
13 -9.0038 2.00000
14 -8.7413 2.00000
15 -8.2009 2.00000
16 -8.0565 2.00000
17 -7.8174 2.00000
18 -7.5797 2.00000
19 -7.2442 2.00000
20 -6.8669 2.00000
21 -6.6544 2.00000
22 -6.3642 2.00006
23 -6.3410 2.00011
24 -6.1275 2.01470
25 -5.8840 1.98428
26 -0.0543 0.00000
27 0.2311 0.00000
28 0.5283 0.00000
29 0.6938 0.00000
30 0.7713 0.00000
31 1.0834 0.00000
32 1.2853 0.00000
33 1.5003 0.00000
34 1.5214 0.00000
35 1.7585 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2384 2.00000
2 -23.9469 2.00000
3 -23.6235 2.00000
4 -23.2890 2.00000
5 -14.0637 2.00000
6 -13.3013 2.00000
7 -12.4806 2.00000
8 -11.5161 2.00000
9 -10.4332 2.00000
10 -9.9301 2.00000
11 -9.3908 2.00000
12 -9.1909 2.00000
13 -9.0022 2.00000
14 -8.7378 2.00000
15 -8.2038 2.00000
16 -8.0577 2.00000
17 -7.8197 2.00000
18 -7.5799 2.00000
19 -7.2418 2.00000
20 -6.8711 2.00000
21 -6.6534 2.00000
22 -6.3644 2.00005
23 -6.3374 2.00012
24 -6.1252 2.01528
25 -5.8849 1.98639
26 0.0569 0.00000
27 0.3208 0.00000
28 0.5413 0.00000
29 0.6362 0.00000
30 0.8154 0.00000
31 1.0210 0.00000
32 1.1742 0.00000
33 1.3533 0.00000
34 1.4610 0.00000
35 1.6738 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2383 2.00000
2 -23.9469 2.00000
3 -23.6236 2.00000
4 -23.2890 2.00000
5 -14.0638 2.00000
6 -13.3011 2.00000
7 -12.4808 2.00000
8 -11.5158 2.00000
9 -10.4344 2.00000
10 -9.9292 2.00000
11 -9.3899 2.00000
12 -9.1924 2.00000
13 -9.0012 2.00000
14 -8.7388 2.00000
15 -8.2010 2.00000
16 -8.0596 2.00000
17 -7.8192 2.00000
18 -7.5809 2.00000
19 -7.2427 2.00000
20 -6.8697 2.00000
21 -6.6522 2.00000
22 -6.3636 2.00006
23 -6.3376 2.00012
24 -6.1296 2.01419
25 -5.8808 1.97610
26 -0.0531 0.00000
27 0.2769 0.00000
28 0.5893 0.00000
29 0.6946 0.00000
30 0.8398 0.00000
31 1.0507 0.00000
32 1.2614 0.00000
33 1.3770 0.00000
34 1.5452 0.00000
35 1.6476 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2383 2.00000
2 -23.9470 2.00000
3 -23.6234 2.00000
4 -23.2890 2.00000
5 -14.0642 2.00000
6 -13.3011 2.00000
7 -12.4800 2.00000
8 -11.5158 2.00000
9 -10.4359 2.00000
10 -9.9294 2.00000
11 -9.3887 2.00000
12 -9.1899 2.00000
13 -9.0025 2.00000
14 -8.7416 2.00000
15 -8.2011 2.00000
16 -8.0564 2.00000
17 -7.8175 2.00000
18 -7.5789 2.00000
19 -7.2450 2.00000
20 -6.8676 2.00000
21 -6.6545 2.00000
22 -6.3661 2.00005
23 -6.3410 2.00011
24 -6.1231 2.01580
25 -5.8880 1.99389
26 0.0388 0.00000
27 0.2936 0.00000
28 0.5766 0.00000
29 0.6492 0.00000
30 0.8087 0.00000
31 1.0339 0.00000
32 1.2327 0.00000
33 1.3675 0.00000
34 1.4714 0.00000
35 1.7017 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2379 2.00000
2 -23.9466 2.00000
3 -23.6231 2.00000
4 -23.2885 2.00000
5 -14.0637 2.00000
6 -13.3008 2.00000
7 -12.4806 2.00000
8 -11.5155 2.00000
9 -10.4326 2.00000
10 -9.9299 2.00000
11 -9.3909 2.00000
12 -9.1913 2.00000
13 -8.9999 2.00000
14 -8.7387 2.00000
15 -8.2006 2.00000
16 -8.0590 2.00000
17 -7.8191 2.00000
18 -7.5796 2.00000
19 -7.2430 2.00000
20 -6.8698 2.00000
21 -6.6515 2.00000
22 -6.3643 2.00006
23 -6.3374 2.00012
24 -6.1248 2.01537
25 -5.8843 1.98485
26 0.0505 0.00000
27 0.3179 0.00000
28 0.5696 0.00000
29 0.6732 0.00000
30 0.9115 0.00000
31 1.0860 0.00000
32 1.2087 0.00000
33 1.3614 0.00000
34 1.4046 0.00000
35 1.6730 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
13.673 -16.752 -0.030 -0.013 0.005 0.038 0.016 -0.006
-16.752 20.555 0.038 0.017 -0.006 -0.049 -0.021 0.008
-0.030 0.038 -10.235 0.026 -0.049 12.640 -0.035 0.066
-0.013 0.017 0.026 -10.244 0.068 -0.035 12.652 -0.090
0.005 -0.006 -0.049 0.068 -10.321 0.066 -0.090 12.755
0.038 -0.049 12.640 -0.035 0.066 -15.530 0.047 -0.088
0.016 -0.021 -0.035 12.652 -0.090 0.047 -15.546 0.122
-0.006 0.008 0.066 -0.090 12.755 -0.088 0.122 -15.683
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.104 0.045 -0.016 0.042 0.018 -0.007
0.583 0.140 0.097 0.042 -0.016 0.018 0.008 -0.003
0.104 0.097 2.281 -0.054 0.099 0.284 -0.036 0.067
0.045 0.042 -0.054 2.311 -0.136 -0.036 0.299 -0.093
-0.016 -0.016 0.099 -0.136 2.454 0.067 -0.093 0.401
0.042 0.018 0.284 -0.036 0.067 0.040 -0.010 0.019
0.018 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.093 0.401 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -85.62449 911.95857 46.09596 35.10376 -147.40857 -608.67009
Hartree 672.24939 1363.59733 808.90872 18.89075 -73.14073 -455.74792
E(xc) -204.20984 -203.58827 -204.29737 0.02223 -0.25515 -0.23751
Local -1168.57958 -2834.06017 -1440.21819 -56.08977 208.03581 1060.49697
n-local 15.57621 16.64938 17.00888 -0.46810 -0.12807 0.75655
augment 7.50841 6.76107 7.49258 0.26284 0.68110 -0.17871
Kinetic 752.60175 728.09484 754.42902 2.14753 12.45857 3.75439
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9450870 -3.0542020 -3.0473533 -0.1307594 0.2429566 0.1736868
in kB -4.7185516 -4.8933732 -4.8824003 -0.2094998 0.3892596 0.2782771
external PRESSURE = -4.8314417 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
-----------------------------------------------------------------------------------------------
-.406E+02 0.157E+03 0.525E+02 0.427E+02 -.170E+03 -.579E+02 -.212E+01 0.123E+02 0.534E+01 -.405E-03 -.262E-03 0.240E-03
-.147E+02 -.410E+02 0.129E+03 -.140E+01 0.375E+02 -.140E+03 0.161E+02 0.351E+01 0.102E+02 -.503E-03 0.230E-03 0.298E-03
0.485E+02 0.827E+02 -.160E+03 -.424E+02 -.903E+02 0.176E+03 -.619E+01 0.773E+01 -.166E+02 -.579E-03 0.444E-03 0.556E-03
-.132E+02 -.162E+03 -.115E+02 0.514E+02 0.167E+03 0.163E+02 -.382E+02 -.452E+01 -.454E+01 -.702E-03 0.510E-03 0.933E-03
0.978E+02 0.146E+03 0.697E+01 -.100E+03 -.148E+03 -.729E+01 0.267E+01 0.253E+01 0.179E+00 0.305E-03 -.317E-03 -.448E-03
-.157E+03 0.635E+02 0.333E+02 0.161E+03 -.643E+02 -.335E+02 -.365E+01 0.846E+00 0.132E+00 -.809E-03 -.628E-03 0.563E-03
0.972E+02 -.547E+02 -.135E+03 -.993E+02 0.565E+02 0.137E+03 0.230E+01 -.162E+01 -.233E+01 -.593E-03 0.821E-03 0.543E-03
-.499E+02 -.141E+03 0.474E+02 0.509E+02 0.145E+03 -.475E+02 -.100E+01 -.335E+01 -.793E-02 -.369E-03 0.437E-03 0.118E-03
0.411E+01 0.459E+02 -.205E+02 -.377E+01 -.489E+02 0.220E+02 -.335E+00 0.287E+01 -.145E+01 -.802E-04 -.957E-04 0.480E-04
0.442E+02 0.157E+02 0.274E+02 -.467E+02 -.157E+02 -.294E+02 0.251E+01 -.414E-01 0.193E+01 -.186E-04 0.132E-04 0.455E-04
-.292E+02 0.284E+02 0.358E+02 0.304E+02 -.300E+02 -.381E+02 -.119E+01 0.170E+01 0.238E+01 -.642E-04 -.253E-04 0.261E-04
-.447E+02 0.117E+01 -.268E+02 0.467E+02 -.675E+00 0.289E+02 -.207E+01 -.509E+00 -.224E+01 0.162E-04 0.625E-05 0.128E-03
0.497E+02 -.810E+01 -.127E+02 -.529E+02 0.828E+01 0.127E+02 0.314E+01 -.214E+00 0.316E-01 0.529E-04 0.732E-04 0.646E-04
-.654E+01 -.148E+02 -.474E+02 0.786E+01 0.155E+02 0.504E+02 -.127E+01 -.721E+00 -.292E+01 -.113E-03 0.786E-04 -.906E-05
0.238E+02 -.301E+02 0.207E+02 -.264E+02 0.315E+02 -.214E+02 0.259E+01 -.146E+01 0.790E+00 -.101E-03 0.277E-04 0.316E-04
-.292E+02 -.183E+02 0.301E+02 0.313E+02 0.188E+02 -.322E+02 -.207E+01 -.522E+00 0.219E+01 -.561E-04 0.145E-04 -.441E-04
-.239E+02 -.281E+02 -.239E+02 0.249E+02 0.292E+02 0.266E+02 -.979E+00 -.108E+01 -.275E+01 -.113E-03 0.306E-04 0.686E-04
0.682E+02 -.556E+02 0.578E+02 -.737E+02 0.592E+02 -.633E+02 0.540E+01 -.359E+01 0.538E+01 -.124E-03 0.573E-04 0.103E-03
-----------------------------------------------------------------------------------------------
0.244E+02 -.139E+02 0.419E+01 0.000E+00 -.213E-13 0.711E-14 -.243E+02 0.139E+02 -.420E+01 -.426E-02 0.142E-02 0.327E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59176 2.63237 4.93136 -0.083495 -0.019985 -0.000273
5.30409 4.93617 3.71377 0.047784 -0.035677 0.010957
3.07164 3.50103 6.99261 -0.042213 0.110543 0.124086
3.22724 6.11639 6.22608 0.008259 -0.181213 0.270486
3.24209 2.36895 5.82364 0.166327 -0.078408 -0.140959
5.83081 3.50092 4.31347 0.071318 0.033063 -0.031102
2.60661 5.03786 7.33498 0.136694 0.157459 -0.191876
5.60052 6.56050 3.63181 -0.029664 -0.018932 -0.040602
3.39036 1.05305 6.48677 -0.002327 -0.061181 0.045267
2.06273 2.39537 4.92062 -0.065721 0.021298 -0.064199
6.40115 2.69933 3.19226 -0.004726 0.051327 0.073291
6.83743 3.75307 5.39412 -0.059712 -0.010521 -0.082987
1.12390 5.14068 7.31001 -0.119328 -0.032358 0.015820
3.17930 5.36343 8.65615 0.049962 0.027982 0.108752
4.33502 7.26060 3.25594 0.015789 -0.053472 0.032406
6.61964 6.81623 2.56332 -0.035736 0.009638 0.082194
6.09000 7.07806 4.94395 0.033817 -0.005063 -0.045255
2.58659 6.51118 5.61970 -0.087026 0.085501 -0.166005
-----------------------------------------------------------------------------------
total drift: 0.014373 -0.012468 -0.007117
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4009425576 eV
energy without entropy= -90.4170006404 energy(sigma->0) = -90.40629525
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.984 0.004 4.221
2 1.235 2.970 0.005 4.210
3 1.237 2.977 0.005 4.219
4 1.246 2.943 0.011 4.199
5 0.671 0.962 0.312 1.945
6 0.668 0.955 0.310 1.933
7 0.676 0.963 0.297 1.936
8 0.686 0.973 0.200 1.860
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.699
User time (sec): 159.859
System time (sec): 0.840
Elapsed time (sec): 160.876
Maximum memory used (kb): 890084.
Average memory used (kb): N/A
Minor page faults: 168324
Major page faults: 0
Voluntary context switches: 3145