iterations/neb0_image01_iter179_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 04:50:18
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 0.465 0.254 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.64
3 0.325 0.377 0.672- 5 1.64 7 1.65
4 0.268 0.641 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.109 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.319- 8 1.49
16 0.639 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 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)
0.464738130 0.254462570 0.477081500
0.556601580 0.476763180 0.352685410
0.325399120 0.376562760 0.672252630
0.268041580 0.640722820 0.628574920
0.327215040 0.251218030 0.566645090
0.597967140 0.336053010 0.426949480
0.255893200 0.513418880 0.732947870
0.537881770 0.639858400 0.362571920
0.326768180 0.124179090 0.644292610
0.210247810 0.259625880 0.474196450
0.666919140 0.250350540 0.327123400
0.684195640 0.367142380 0.544791850
0.109472160 0.493998480 0.751038200
0.326825710 0.540777470 0.861140070
0.399965270 0.676928440 0.319084890
0.638832040 0.707280350 0.276300080
0.557263210 0.685360530 0.504414370
0.355859180 0.677815060 0.608967150
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)
0.46473813 0.25446257 0.47708150
0.55660158 0.47676318 0.35268541
0.32539912 0.37656276 0.67225263
0.26804158 0.64072282 0.62857492
0.32721504 0.25121803 0.56664509
0.59796714 0.33605301 0.42694948
0.25589320 0.51341888 0.73294787
0.53788177 0.63985840 0.36257192
0.32676818 0.12417909 0.64429261
0.21024781 0.25962588 0.47419645
0.66691914 0.25035054 0.32712340
0.68419564 0.36714238 0.54479185
0.10947216 0.49399848 0.75103820
0.32682571 0.54077747 0.86114007
0.39996527 0.67692844 0.31908489
0.63883204 0.70728035 0.27630008
0.55726321 0.68536053 0.50441437
0.35585918 0.67781506 0.60896715
position of ions in cartesian coordinates (Angst):
4.64738130 2.54462570 4.77081500
5.56601580 4.76763180 3.52685410
3.25399120 3.76562760 6.72252630
2.68041580 6.40722820 6.28574920
3.27215040 2.51218030 5.66645090
5.97967140 3.36053010 4.26949480
2.55893200 5.13418880 7.32947870
5.37881770 6.39858400 3.62571920
3.26768180 1.24179090 6.44292610
2.10247810 2.59625880 4.74196450
6.66919140 2.50350540 3.27123400
6.84195640 3.67142380 5.44791850
1.09472160 4.93998480 7.51038200
3.26825710 5.40777470 8.61140070
3.99965270 6.76928440 3.19084890
6.38832040 7.07280350 2.76300080
5.57263210 6.85360530 5.04414370
3.55859180 6.77815060 6.08967150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3653484E+03 (-0.1429571E+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 = 837.94690202
-Hartree energ DENC = -2633.02097865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82283566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00075413
eigenvalues EBANDS = -272.12597791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.34835324 eV
energy without entropy = 365.34759911 energy(sigma->0) = 365.34810186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3621983E+03 (-0.3492548E+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 = 837.94690202
-Hartree energ DENC = -2633.02097865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82283566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00273174
eigenvalues EBANDS = -634.32630105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15000771 eV
energy without entropy = 3.14727597 energy(sigma->0) = 3.14909713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9872316E+02 (-0.9837404E+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 = 837.94690202
-Hartree energ DENC = -2633.02097865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82283566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02239233
eigenvalues EBANDS = -733.06911978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57315043 eV
energy without entropy = -95.59554276 energy(sigma->0) = -95.58061454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4628497E+01 (-0.4617501E+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 = 837.94690202
-Hartree energ DENC = -2633.02097865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82283566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03015664
eigenvalues EBANDS = -737.70538153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20164787 eV
energy without entropy = -100.23180451 energy(sigma->0) = -100.21170008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9316078E-01 (-0.9311197E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6721907 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2633.02097865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82283566
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02969861
eigenvalues EBANDS = -737.79808428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29480865 eV
energy without entropy = -100.32450726 energy(sigma->0) = -100.30470818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8618347E+01 (-0.3104339E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1082052 magnetization
Broyden mixing:
rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.12955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2735.88746085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58742759
PAW double counting = 3100.64865819 -3039.05865099
entropy T*S EENTRO = 0.02448204
eigenvalues EBANDS = -631.57297049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67646129 eV
energy without entropy = -91.70094333 energy(sigma->0) = -91.68462197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7952708E+00 (-0.1830831E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0216883 magnetization
Broyden mixing:
rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.58853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1425 1.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2761.82920051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66455812
PAW double counting = 4713.25498250 -4651.77227217
entropy T*S EENTRO = 0.02259184
eigenvalues EBANDS = -606.80390355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88119054 eV
energy without entropy = -90.90378238 energy(sigma->0) = -90.88872116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3736710E+00 (-0.5491526E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0447174 magnetization
Broyden mixing:
rms(total) = 0.16731E+00 rms(broyden)= 0.16729E+00
rms(prec ) = 0.22644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2023 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2776.62532891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89892386
PAW double counting = 5425.88094987 -5364.39845544
entropy T*S EENTRO = 0.02001655
eigenvalues EBANDS = -592.86567871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50751956 eV
energy without entropy = -90.52753611 energy(sigma->0) = -90.51419175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8240497E-01 (-0.1325301E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0479793 magnetization
Broyden mixing:
rms(total) = 0.42294E-01 rms(broyden)= 0.42272E-01
rms(prec ) = 0.83195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
2.3885 1.1083 1.1083 1.5202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2792.39071207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92230904
PAW double counting = 5730.72736830 -5669.30027218
entropy T*S EENTRO = 0.01876021
eigenvalues EBANDS = -577.98462110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42511460 eV
energy without entropy = -90.44387480 energy(sigma->0) = -90.43136800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4599598E-02 (-0.4702507E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0369618 magnetization
Broyden mixing:
rms(total) = 0.32201E-01 rms(broyden)= 0.32187E-01
rms(prec ) = 0.53774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
2.2752 2.2752 0.9291 1.1319 1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2801.00676919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29193243
PAW double counting = 5766.97631595 -5705.56439406
entropy T*S EENTRO = 0.01798407
eigenvalues EBANDS = -569.71763740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42051500 eV
energy without entropy = -90.43849906 energy(sigma->0) = -90.42650969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4141499E-02 (-0.8155840E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0407435 magnetization
Broyden mixing:
rms(total) = 0.11870E-01 rms(broyden)= 0.11867E-01
rms(prec ) = 0.30455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
2.6585 1.9505 1.0030 1.2490 1.2183 1.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2801.60781317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21920650
PAW double counting = 5708.89545543 -5647.44777379
entropy T*S EENTRO = 0.01770558
eigenvalues EBANDS = -569.08349026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42465650 eV
energy without entropy = -90.44236207 energy(sigma->0) = -90.43055836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3253317E-02 (-0.6279945E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0440952 magnetization
Broyden mixing:
rms(total) = 0.12933E-01 rms(broyden)= 0.12925E-01
rms(prec ) = 0.22873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.6043 2.6043 0.9504 1.1268 1.1268 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2804.16090296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30341698
PAW double counting = 5713.41173889 -5651.95504389
entropy T*S EENTRO = 0.01729928
eigenvalues EBANDS = -566.62647131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42790981 eV
energy without entropy = -90.44520909 energy(sigma->0) = -90.43367624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2475829E-02 (-0.1557170E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0421895 magnetization
Broyden mixing:
rms(total) = 0.75469E-02 rms(broyden)= 0.75453E-02
rms(prec ) = 0.14526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6333
3.2310 2.5763 1.9316 0.9291 1.0899 1.0899 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2805.11723842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30024735
PAW double counting = 5698.31566287 -5636.85739733
entropy T*S EENTRO = 0.01718216
eigenvalues EBANDS = -565.67089548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43038564 eV
energy without entropy = -90.44756780 energy(sigma->0) = -90.43611303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3245126E-02 (-0.1525233E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0407892 magnetization
Broyden mixing:
rms(total) = 0.70475E-02 rms(broyden)= 0.70443E-02
rms(prec ) = 0.10243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
4.3377 2.4222 2.4222 1.1511 1.1511 1.0471 0.8777 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2806.55129077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33493705
PAW double counting = 5707.01361753 -5645.55524410
entropy T*S EENTRO = 0.01696507
eigenvalues EBANDS = -564.27466877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43363077 eV
energy without entropy = -90.45059584 energy(sigma->0) = -90.43928579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1498877E-02 (-0.2916995E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0400047 magnetization
Broyden mixing:
rms(total) = 0.55180E-02 rms(broyden)= 0.55171E-02
rms(prec ) = 0.78196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
4.7587 2.4971 2.4971 1.0595 1.0595 1.1260 1.1260 1.0713 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2807.02824940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34818690
PAW double counting = 5709.83602374 -5648.37953543
entropy T*S EENTRO = 0.01686674
eigenvalues EBANDS = -563.81047542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43512965 eV
energy without entropy = -90.45199639 energy(sigma->0) = -90.44075189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1357709E-02 (-0.1157698E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0422881 magnetization
Broyden mixing:
rms(total) = 0.40618E-02 rms(broyden)= 0.40556E-02
rms(prec ) = 0.56526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
5.7893 2.7790 2.6361 1.7309 1.0263 1.0263 1.1044 1.1044 0.9920 0.9920
0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2806.92270914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33251816
PAW double counting = 5703.64323372 -5642.18235134
entropy T*S EENTRO = 0.01688812
eigenvalues EBANDS = -563.90612009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43648736 eV
energy without entropy = -90.45337548 energy(sigma->0) = -90.44211673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8281381E-03 (-0.1555339E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0421755 magnetization
Broyden mixing:
rms(total) = 0.34871E-02 rms(broyden)= 0.34869E-02
rms(prec ) = 0.43536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
6.3321 2.9891 2.2906 2.2906 1.0061 1.0061 1.1145 1.1145 1.0332 1.0332
0.9754 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2806.99738801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33155975
PAW double counting = 5704.58312843 -5643.12337331
entropy T*S EENTRO = 0.01690111
eigenvalues EBANDS = -563.83019667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43731549 eV
energy without entropy = -90.45421660 energy(sigma->0) = -90.44294920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2929408E-03 (-0.6340018E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0421579 magnetization
Broyden mixing:
rms(total) = 0.22514E-02 rms(broyden)= 0.22511E-02
rms(prec ) = 0.28671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9419
6.9623 3.5110 2.5065 2.2675 1.7922 1.0604 1.0604 1.1319 1.1319 1.0231
1.0231 0.8873 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2806.94063325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32658616
PAW double counting = 5704.59377693 -5643.13312463
entropy T*S EENTRO = 0.01687130
eigenvalues EBANDS = -563.88313816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43760843 eV
energy without entropy = -90.45447973 energy(sigma->0) = -90.44323220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2232521E-03 (-0.1247811E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0412816 magnetization
Broyden mixing:
rms(total) = 0.95692E-03 rms(broyden)= 0.95436E-03
rms(prec ) = 0.11939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
7.2032 3.9844 2.6230 2.1415 1.7513 1.0417 1.0417 1.0953 1.0953 1.1081
1.1081 0.9656 0.8577 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2807.01575754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33181671
PAW double counting = 5709.31321470 -5647.85380542
entropy T*S EENTRO = 0.01684287
eigenvalues EBANDS = -563.81219623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43783169 eV
energy without entropy = -90.45467456 energy(sigma->0) = -90.44344598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2714557E-04 (-0.1627284E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0413180 magnetization
Broyden mixing:
rms(total) = 0.10569E-02 rms(broyden)= 0.10568E-02
rms(prec ) = 0.12767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
7.3010 3.9535 2.6389 1.9645 1.9645 1.0881 1.0881 1.1794 1.1794 1.1729
1.1729 0.9741 0.8437 0.8191 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2807.00481167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33115892
PAW double counting = 5708.69272150 -5647.23322699
entropy T*S EENTRO = 0.01685627
eigenvalues EBANDS = -563.82261010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43785883 eV
energy without entropy = -90.45471511 energy(sigma->0) = -90.44347759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3492900E-04 (-0.9109717E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413884 magnetization
Broyden mixing:
rms(total) = 0.86076E-03 rms(broyden)= 0.86064E-03
rms(prec ) = 0.10882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
7.5194 4.2058 2.5967 2.5967 2.0952 1.0821 1.0821 1.1392 1.1392 1.1913
1.1913 1.1495 0.8931 0.8931 0.9101 0.7884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2807.00390405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33139973
PAW double counting = 5707.57243679 -5646.11313122
entropy T*S EENTRO = 0.01687451
eigenvalues EBANDS = -563.82362274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43789376 eV
energy without entropy = -90.45476827 energy(sigma->0) = -90.44351860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.1953480E-04 (-0.5756628E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0413849 magnetization
Broyden mixing:
rms(total) = 0.45040E-03 rms(broyden)= 0.45029E-03
rms(prec ) = 0.57111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9138
7.6554 4.5798 2.7305 2.7305 2.0859 1.5688 1.1993 1.1993 1.0823 1.0823
1.1157 1.1157 0.9568 0.9568 0.8678 0.8678 0.7411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2806.98903208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33068671
PAW double counting = 5706.84774307 -5645.38828691
entropy T*S EENTRO = 0.01686800
eigenvalues EBANDS = -563.83794532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43791330 eV
energy without entropy = -90.45478130 energy(sigma->0) = -90.44353596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4245019E-05 (-0.1235313E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0413849 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.94690202
-Hartree energ DENC = -2806.97618248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32990058
PAW double counting = 5706.66907832 -5645.20932468
entropy T*S EENTRO = 0.01685687
eigenvalues EBANDS = -563.85029937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43791754 eV
energy without entropy = -90.45477441 energy(sigma->0) = -90.44353650
--------------------------------------------------------------------------------------------------------
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 -79.6853 2 -79.7503 3 -79.6549 4 -79.5965 5 -93.1146
6 -93.1447 7 -92.9726 8 -92.9138 9 -39.6300 10 -39.6322
11 -39.6759 12 -39.6545 13 -39.6216 14 -39.5591 15 -39.8014
16 -39.8516 17 -39.9622 18 -43.8613
E-fermi : -5.8085 XC(G=0): -2.6597 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1927 2.00000
2 -24.0067 2.00000
3 -23.6775 2.00000
4 -23.3361 2.00000
5 -14.1147 2.00000
6 -13.4116 2.00000
7 -12.6506 2.00000
8 -11.6102 2.00000
9 -10.6111 2.00000
10 -9.7217 2.00000
11 -9.4605 2.00000
12 -9.2476 2.00000
13 -9.0398 2.00000
14 -8.5985 2.00000
15 -8.4576 2.00000
16 -8.2189 2.00000
17 -7.9380 2.00000
18 -7.7620 2.00000
19 -7.1371 2.00000
20 -6.8955 2.00000
21 -6.7575 2.00000
22 -6.5666 2.00000
23 -6.3196 2.00180
24 -6.2115 2.01523
25 -5.9697 1.98306
26 -0.0246 0.00000
27 0.0415 0.00000
28 0.5246 0.00000
29 0.6515 0.00000
30 0.7118 0.00000
31 1.0797 0.00000
32 1.3569 0.00000
33 1.4850 0.00000
34 1.6276 0.00000
35 1.6423 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0072 2.00000
3 -23.6780 2.00000
4 -23.3366 2.00000
5 -14.1149 2.00000
6 -13.4119 2.00000
7 -12.6512 2.00000
8 -11.6106 2.00000
9 -10.6107 2.00000
10 -9.7214 2.00000
11 -9.4631 2.00000
12 -9.2480 2.00000
13 -9.0396 2.00000
14 -8.5989 2.00000
15 -8.4577 2.00000
16 -8.2186 2.00000
17 -7.9391 2.00000
18 -7.7627 2.00000
19 -7.1394 2.00000
20 -6.8974 2.00000
21 -6.7581 2.00000
22 -6.5676 2.00000
23 -6.3219 2.00171
24 -6.2061 2.01662
25 -5.9749 1.99567
26 0.0033 0.00000
27 0.1442 0.00000
28 0.5779 0.00000
29 0.6644 0.00000
30 0.7600 0.00000
31 0.9135 0.00000
32 1.2304 0.00000
33 1.4195 0.00000
34 1.6067 0.00000
35 1.6832 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1933 2.00000
2 -24.0072 2.00000
3 -23.6780 2.00000
4 -23.3366 2.00000
5 -14.1145 2.00000
6 -13.4118 2.00000
7 -12.6521 2.00000
8 -11.6108 2.00000
9 -10.6091 2.00000
10 -9.7225 2.00000
11 -9.4612 2.00000
12 -9.2484 2.00000
13 -9.0395 2.00000
14 -8.5974 2.00000
15 -8.4611 2.00000
16 -8.2209 2.00000
17 -7.9422 2.00000
18 -7.7621 2.00000
19 -7.1363 2.00000
20 -6.8977 2.00000
21 -6.7618 2.00000
22 -6.5659 2.00000
23 -6.3162 2.00195
24 -6.2117 2.01519
25 -5.9649 1.97051
26 -0.0059 0.00000
27 0.0732 0.00000
28 0.4892 0.00000
29 0.6529 0.00000
30 0.9504 0.00000
31 0.9667 0.00000
32 1.0631 0.00000
33 1.3960 0.00000
34 1.5549 0.00000
35 1.6972 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1933 2.00000
2 -24.0072 2.00000
3 -23.6780 2.00000
4 -23.3365 2.00000
5 -14.1150 2.00000
6 -13.4116 2.00000
7 -12.6512 2.00000
8 -11.6110 2.00000
9 -10.6110 2.00000
10 -9.7222 2.00000
11 -9.4617 2.00000
12 -9.2496 2.00000
13 -9.0380 2.00000
14 -8.5973 2.00000
15 -8.4583 2.00000
16 -8.2206 2.00000
17 -7.9394 2.00000
18 -7.7625 2.00000
19 -7.1384 2.00000
20 -6.8943 2.00000
21 -6.7586 2.00000
22 -6.5665 2.00000
23 -6.3215 2.00173
24 -6.2138 2.01467
25 -5.9703 1.98458
26 -0.0018 0.00000
27 0.1623 0.00000
28 0.4615 0.00000
29 0.6706 0.00000
30 0.7685 0.00000
31 1.0024 0.00000
32 1.1602 0.00000
33 1.3979 0.00000
34 1.5746 0.00000
35 1.6627 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0072 2.00000
3 -23.6780 2.00000
4 -23.3365 2.00000
5 -14.1145 2.00000
6 -13.4117 2.00000
7 -12.6522 2.00000
8 -11.6106 2.00000
9 -10.6085 2.00000
10 -9.7218 2.00000
11 -9.4634 2.00000
12 -9.2484 2.00000
13 -9.0388 2.00000
14 -8.5973 2.00000
15 -8.4608 2.00000
16 -8.2201 2.00000
17 -7.9426 2.00000
18 -7.7621 2.00000
19 -7.1381 2.00000
20 -6.8984 2.00000
21 -6.7614 2.00000
22 -6.5661 2.00000
23 -6.3178 2.00188
24 -6.2056 2.01675
25 -5.9692 1.98189
26 0.0239 0.00000
27 0.1347 0.00000
28 0.5817 0.00000
29 0.7066 0.00000
30 0.8398 0.00000
31 1.0186 0.00000
32 1.1943 0.00000
33 1.2546 0.00000
34 1.4576 0.00000
35 1.5264 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1933 2.00000
2 -24.0071 2.00000
3 -23.6780 2.00000
4 -23.3366 2.00000
5 -14.1147 2.00000
6 -13.4114 2.00000
7 -12.6524 2.00000
8 -11.6109 2.00000
9 -10.6087 2.00000
10 -9.7226 2.00000
11 -9.4619 2.00000
12 -9.2501 2.00000
13 -9.0373 2.00000
14 -8.5956 2.00000
15 -8.4614 2.00000
16 -8.2221 2.00000
17 -7.9428 2.00000
18 -7.7620 2.00000
19 -7.1369 2.00000
20 -6.8952 2.00000
21 -6.7620 2.00000
22 -6.5650 2.00000
23 -6.3176 2.00189
24 -6.2132 2.01482
25 -5.9645 1.96940
26 0.0296 0.00000
27 0.1449 0.00000
28 0.5135 0.00000
29 0.6774 0.00000
30 0.8168 0.00000
31 1.0025 0.00000
32 1.1036 0.00000
33 1.2752 0.00000
34 1.4455 0.00000
35 1.7501 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -24.0072 2.00000
3 -23.6779 2.00000
4 -23.3367 2.00000
5 -14.1150 2.00000
6 -13.4116 2.00000
7 -12.6513 2.00000
8 -11.6107 2.00000
9 -10.6103 2.00000
10 -9.7214 2.00000
11 -9.4637 2.00000
12 -9.2497 2.00000
13 -9.0373 2.00000
14 -8.5970 2.00000
15 -8.4580 2.00000
16 -8.2198 2.00000
17 -7.9398 2.00000
18 -7.7628 2.00000
19 -7.1402 2.00000
20 -6.8951 2.00000
21 -6.7581 2.00000
22 -6.5667 2.00000
23 -6.3232 2.00166
24 -6.2075 2.01625
25 -5.9745 1.99466
26 0.0146 0.00000
27 0.2423 0.00000
28 0.6115 0.00000
29 0.6583 0.00000
30 0.8026 0.00000
31 0.9792 0.00000
32 1.1819 0.00000
33 1.2579 0.00000
34 1.3871 0.00000
35 1.5567 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1929 2.00000
2 -24.0068 2.00000
3 -23.6775 2.00000
4 -23.3362 2.00000
5 -14.1145 2.00000
6 -13.4112 2.00000
7 -12.6521 2.00000
8 -11.6103 2.00000
9 -10.6078 2.00000
10 -9.7216 2.00000
11 -9.4637 2.00000
12 -9.2497 2.00000
13 -9.0363 2.00000
14 -8.5950 2.00000
15 -8.4607 2.00000
16 -8.2208 2.00000
17 -7.9429 2.00000
18 -7.7616 2.00000
19 -7.1382 2.00000
20 -6.8955 2.00000
21 -6.7612 2.00000
22 -6.5649 2.00000
23 -6.3185 2.00185
24 -6.2065 2.01653
25 -5.9684 1.97971
26 0.0551 0.00000
27 0.2026 0.00000
28 0.5753 0.00000
29 0.6547 0.00000
30 0.9423 0.00000
31 1.0740 0.00000
32 1.1359 0.00000
33 1.2798 0.00000
34 1.4151 0.00000
35 1.5312 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
13.680 -16.762 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.762 20.568 0.048 0.024 -0.003 -0.061 -0.031 0.003
-0.038 0.048 -10.244 0.015 -0.038 12.653 -0.020 0.051
-0.019 0.024 0.015 -10.253 0.065 -0.020 12.666 -0.086
0.002 -0.003 -0.038 0.065 -10.344 0.051 -0.086 12.788
0.048 -0.061 12.653 -0.020 0.051 -15.548 0.027 -0.069
0.024 -0.031 -0.020 12.666 -0.086 0.027 -15.565 0.116
-0.003 0.003 0.051 -0.086 12.788 -0.069 0.116 -15.729
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.131 0.065 -0.007 0.053 0.026 -0.003
0.577 0.140 0.122 0.061 -0.006 0.024 0.012 -0.001
0.131 0.122 2.264 -0.029 0.077 0.276 -0.020 0.053
0.065 0.061 -0.029 2.297 -0.130 -0.020 0.291 -0.089
-0.007 -0.006 0.077 -0.130 2.466 0.053 -0.089 0.413
0.053 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.053 -0.089 0.413 0.015 -0.025 0.078
------------------------ 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 -2.13732 875.09030 -35.00809 -51.74184 -62.35611 -602.91153
Hartree 723.12905 1327.32134 756.55107 -51.79457 -31.19132 -425.47620
E(xc) -204.02932 -203.52459 -204.33553 0.04642 -0.06499 -0.38226
Local -1294.32639 -2760.94743 -1315.39761 109.56179 89.08375 1011.67326
n-local 16.91705 16.32456 16.02430 0.44651 -0.66786 -0.27491
augment 6.83791 6.78779 8.14485 -0.47018 0.32180 0.70951
Kinetic 742.54992 728.28314 763.21731 -5.98861 4.84886 16.56632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5260324 -3.1318336 -3.2706554 0.0595236 -0.0258726 -0.0958209
in kB -5.6493291 -5.0177528 -5.2401699 0.0953673 -0.0414525 -0.1535220
external PRESSURE = -5.3024173 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
-----------------------------------------------------------------------------------------------
-.280E+02 0.168E+03 0.564E+02 0.288E+02 -.184E+03 -.642E+02 -.823E+00 0.155E+02 0.779E+01 -.103E-03 0.137E-03 0.596E-03
-.549E+02 -.360E+02 0.141E+03 0.506E+02 0.307E+02 -.158E+03 0.427E+01 0.524E+01 0.169E+02 0.635E-03 0.464E-03 0.819E-03
0.127E+02 0.538E+02 -.129E+03 0.360E+00 -.553E+02 0.139E+03 -.131E+02 0.157E+01 -.955E+01 0.644E-04 -.216E-03 0.125E-03
0.104E+03 -.165E+03 0.208E+02 -.138E+03 0.175E+03 -.334E+02 0.342E+02 -.985E+01 0.126E+02 -.732E-03 0.592E-03 0.217E-03
0.110E+03 0.134E+03 0.979E+00 -.112E+03 -.137E+03 -.112E+01 0.274E+01 0.221E+01 0.110E+00 -.424E-03 -.593E-04 0.603E-03
-.157E+03 0.655E+02 0.156E+02 0.161E+03 -.666E+02 -.149E+02 -.363E+01 0.106E+01 -.698E+00 0.962E-03 -.152E-02 0.102E-02
0.832E+02 -.269E+02 -.144E+03 -.846E+02 0.284E+02 0.146E+03 0.145E+01 -.155E+01 -.259E+01 -.727E-04 0.635E-03 -.320E-03
-.192E+02 -.144E+03 0.397E+02 0.187E+02 0.148E+03 -.397E+02 0.411E+00 -.307E+01 0.214E-01 -.175E-03 0.227E-02 0.146E-03
0.901E+01 0.439E+02 -.236E+02 -.902E+01 -.466E+02 0.252E+02 0.887E-02 0.271E+01 -.166E+01 -.544E-04 -.797E-04 0.790E-04
0.439E+02 0.132E+02 0.277E+02 -.463E+02 -.130E+02 -.296E+02 0.245E+01 -.170E+00 0.195E+01 -.582E-04 -.195E-04 0.831E-04
-.323E+02 0.299E+02 0.311E+02 0.337E+02 -.318E+02 -.332E+02 -.148E+01 0.185E+01 0.216E+01 0.893E-04 -.125E-03 -.351E-04
-.416E+02 -.294E+00 -.309E+02 0.433E+02 0.927E+00 0.333E+02 -.181E+01 -.640E+00 -.247E+01 0.697E-04 -.159E-04 0.119E-03
0.480E+02 0.196E+01 -.188E+02 -.511E+02 -.237E+01 0.192E+02 0.314E+01 0.395E+00 -.388E+00 -.326E-04 0.467E-04 0.168E-04
-.108E+02 -.118E+02 -.461E+02 0.123E+02 0.123E+02 0.488E+02 -.149E+01 -.571E+00 -.271E+01 -.383E-05 0.655E-04 0.294E-04
0.293E+02 -.235E+02 0.230E+02 -.321E+02 0.242E+02 -.240E+02 0.290E+01 -.768E+00 0.911E+00 -.554E-05 0.107E-03 -.333E-05
-.271E+02 -.270E+02 0.251E+02 0.293E+02 0.285E+02 -.270E+02 -.213E+01 -.142E+01 0.182E+01 -.316E-06 0.107E-03 -.385E-04
-.180E+02 -.285E+02 -.249E+02 0.185E+02 0.294E+02 0.277E+02 -.471E+00 -.919E+00 -.279E+01 -.150E-04 0.970E-04 0.603E-04
-.703E+02 -.557E+02 0.126E+02 0.775E+02 0.590E+02 -.144E+02 -.728E+01 -.331E+01 0.181E+01 -.569E-03 -.140E-03 0.166E-03
-----------------------------------------------------------------------------------------------
-.194E+02 -.826E+01 -.232E+02 0.000E+00 -.107E-12 -.497E-13 0.194E+02 0.825E+01 0.232E+02 -.426E-03 0.235E-02 0.368E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64738 2.54463 4.77081 0.018867 0.008157 -0.018162
5.56602 4.76763 3.52685 0.023601 -0.063803 0.011828
3.25399 3.76563 6.72253 -0.073011 0.078245 0.071740
2.68042 6.40723 6.28575 0.049201 0.048880 -0.045754
3.27215 2.51218 5.66645 -0.008438 -0.037079 -0.027916
5.97967 3.36053 4.26949 -0.034591 0.005484 0.003124
2.55893 5.13419 7.32948 0.044723 -0.070609 -0.018112
5.37882 6.39858 3.62572 -0.067084 0.024650 -0.013138
3.26768 1.24179 6.44293 -0.000732 0.025518 -0.027987
2.10248 2.59626 4.74196 0.039110 0.004441 0.038286
6.66919 2.50351 3.27123 -0.006586 0.021175 0.022492
6.84196 3.67142 5.44792 -0.015301 -0.006777 -0.027101
1.09472 4.93998 7.51038 0.050783 -0.008529 -0.010738
3.26826 5.40777 8.61140 -0.021314 -0.000887 -0.017506
3.99965 6.76928 3.19085 0.057135 -0.018276 0.000574
6.38832 7.07280 2.76300 0.010043 0.009712 0.005363
5.57263 6.85361 5.04414 -0.018500 0.004455 0.002036
3.55859 6.77815 6.08967 -0.047904 -0.024757 0.050970
-----------------------------------------------------------------------------------
total drift: 0.000766 -0.005037 0.010814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4379175415 eV
energy without entropy= -90.4547744067 energy(sigma->0) = -90.44353650
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.234 2.975 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.945 0.010 4.200
5 0.670 0.956 0.308 1.934
6 0.670 0.955 0.307 1.932
7 0.674 0.958 0.299 1.931
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
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 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.078
User time (sec): 160.150
System time (sec): 0.928
Elapsed time (sec): 161.343
Maximum memory used (kb): 892856.
Average memory used (kb): N/A
Minor page faults: 167437
Major page faults: 0
Voluntary context switches: 4277