./iterations/neb0_image04_iter199_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 05:46:38
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 0.255 0.489- 6 1.64 5 1.65
2 0.546 0.503 0.419- 6 1.63 8 1.64
3 0.291 0.349 0.678- 5 1.64 7 1.64
4 0.276 0.586 0.561- 18 0.97 7 1.66
5 0.325 0.229 0.571- 10 1.48 9 1.49 3 1.64 1 1.65
6 0.592 0.349 0.445- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.251 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.568 0.665 0.399- 16 1.48 15 1.49 17 1.49 2 1.64
9 0.341 0.103 0.649- 5 1.49
10 0.217 0.218 0.471- 5 1.48
11 0.647 0.292 0.318- 6 1.49
12 0.695 0.345 0.554- 6 1.50
13 0.108 0.517 0.746- 7 1.50
14 0.343 0.557 0.809- 7 1.49
15 0.438 0.733 0.423- 8 1.49
16 0.612 0.691 0.260- 8 1.48
17 0.672 0.713 0.495- 8 1.49
18 0.221 0.664 0.542- 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)
0.465059910 0.254913370 0.488732900
0.546171930 0.503054900 0.418569860
0.291382670 0.348779420 0.677580420
0.276230730 0.585817680 0.561369070
0.325010040 0.228820060 0.571263000
0.592339250 0.348897940 0.444677000
0.251209630 0.505408570 0.704251870
0.568296270 0.664546850 0.398908740
0.341165710 0.102559190 0.648719460
0.216577140 0.217868110 0.470664910
0.646977640 0.291872180 0.317832370
0.695265400 0.345323900 0.553567090
0.107851470 0.517154260 0.745542290
0.342891800 0.556920520 0.809448730
0.438378120 0.733051970 0.422804520
0.612240570 0.690578490 0.259872690
0.671654080 0.713375160 0.494937700
0.221383660 0.663575310 0.542315530
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)
0.46505991 0.25491337 0.48873290
0.54617193 0.50305490 0.41856986
0.29138267 0.34877942 0.67758042
0.27623073 0.58581768 0.56136907
0.32501004 0.22882006 0.57126300
0.59233925 0.34889794 0.44467700
0.25120963 0.50540857 0.70425187
0.56829627 0.66454685 0.39890874
0.34116571 0.10255919 0.64871946
0.21657714 0.21786811 0.47066491
0.64697764 0.29187218 0.31783237
0.69526540 0.34532390 0.55356709
0.10785147 0.51715426 0.74554229
0.34289180 0.55692052 0.80944873
0.43837812 0.73305197 0.42280452
0.61224057 0.69057849 0.25987269
0.67165408 0.71337516 0.49493770
0.22138366 0.66357531 0.54231553
position of ions in cartesian coordinates (Angst):
4.65059910 2.54913370 4.88732900
5.46171930 5.03054900 4.18569860
2.91382670 3.48779420 6.77580420
2.76230730 5.85817680 5.61369070
3.25010040 2.28820060 5.71263000
5.92339250 3.48897940 4.44677000
2.51209630 5.05408570 7.04251870
5.68296270 6.64546850 3.98908740
3.41165710 1.02559190 6.48719460
2.16577140 2.17868110 4.70664910
6.46977640 2.91872180 3.17832370
6.95265400 3.45323900 5.53567090
1.07851470 5.17154260 7.45542290
3.42891800 5.56920520 8.09448730
4.38378120 7.33051970 4.22804520
6.12240570 6.90578490 2.59872690
6.71654080 7.13375160 4.94937700
2.21383660 6.63575310 5.42315530
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1346
Maximum index for augmentation-charges 4059 (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) : 0.3653733E+03 (-0.1432285E+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 = 920.91448149
-Hartree energ DENC = -2714.96942878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85364087
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00669505
eigenvalues EBANDS = -273.14352557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.37329095 eV
energy without entropy = 365.37998600 energy(sigma->0) = 365.37552264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3635411E+03 (-0.3508501E+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 = 920.91448149
-Hartree energ DENC = -2714.96942878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85364087
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00714277
eigenvalues EBANDS = -636.69850316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.83215118 eV
energy without entropy = 1.82500842 energy(sigma->0) = 1.82977026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9776847E+02 (-0.9746288E+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 = 920.91448149
-Hartree energ DENC = -2714.96942878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85364087
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02266270
eigenvalues EBANDS = -734.48249106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.93631679 eV
energy without entropy = -95.95897949 energy(sigma->0) = -95.94387102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.4327900E+01 (-0.4319107E+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 = 920.91448149
-Hartree energ DENC = -2714.96942878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85364087
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02693366
eigenvalues EBANDS = -738.81466170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26421647 eV
energy without entropy = -100.29115013 energy(sigma->0) = -100.27319435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8337837E-01 (-0.8335040E-01)
number of electron 49.9999961 magnetization
augmentation part 2.6807269 magnetization
Broyden mixing:
rms(total) = 0.22288E+01 rms(broyden)= 0.22277E+01
rms(prec ) = 0.27430E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2714.96942878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85364087
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02672751
eigenvalues EBANDS = -738.89783393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34759484 eV
energy without entropy = -100.37432235 energy(sigma->0) = -100.35650401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8688844E+01 (-0.3111745E+01)
number of electron 49.9999969 magnetization
augmentation part 2.1154435 magnetization
Broyden mixing:
rms(total) = 0.11640E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2819.13508710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59868736
PAW double counting = 3109.54588984 -3047.97350029
entropy T*S EENTRO = 0.02525824
eigenvalues EBANDS = -631.26963178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65875104 eV
energy without entropy = -91.68400928 energy(sigma->0) = -91.66717046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8583719E+00 (-0.1783168E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0330924 magnetization
Broyden mixing:
rms(total) = 0.48316E+00 rms(broyden)= 0.48309E+00
rms(prec ) = 0.59437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.1253 1.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2845.93428391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69738017
PAW double counting = 4723.90477099 -4662.44814199
entropy T*S EENTRO = 0.02660801
eigenvalues EBANDS = -605.59634512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80037915 eV
energy without entropy = -90.82698717 energy(sigma->0) = -90.80924849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4128483E+00 (-0.5604868E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0530978 magnetization
Broyden mixing:
rms(total) = 0.16976E+00 rms(broyden)= 0.16974E+00
rms(prec ) = 0.23707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
2.1519 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2862.26844269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99162320
PAW double counting = 5456.88700334 -5395.44470041
entropy T*S EENTRO = 0.02423737
eigenvalues EBANDS = -590.12688438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38753088 eV
energy without entropy = -90.41176825 energy(sigma->0) = -90.39561001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9224935E-01 (-0.1346264E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0594866 magnetization
Broyden mixing:
rms(total) = 0.51685E-01 rms(broyden)= 0.51636E-01
rms(prec ) = 0.10248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
2.2707 1.1357 1.1357 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2877.36601904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93791764
PAW double counting = 5759.41792686 -5698.02618456
entropy T*S EENTRO = 0.02648302
eigenvalues EBANDS = -575.83503814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29528153 eV
energy without entropy = -90.32176455 energy(sigma->0) = -90.30410920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1200209E-01 (-0.3586061E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0515633 magnetization
Broyden mixing:
rms(total) = 0.34607E-01 rms(broyden)= 0.34596E-01
rms(prec ) = 0.70490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
2.2005 1.6705 1.0486 1.0486 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2883.71475644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22682472
PAW double counting = 5798.70354366 -5737.32852658
entropy T*S EENTRO = 0.02557950
eigenvalues EBANDS = -569.74557698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28327943 eV
energy without entropy = -90.30885893 energy(sigma->0) = -90.29180593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2166477E-02 (-0.1017329E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0485568 magnetization
Broyden mixing:
rms(total) = 0.25286E-01 rms(broyden)= 0.25238E-01
rms(prec ) = 0.52757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
2.3679 2.3679 1.0526 1.0526 0.8039 0.8039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2887.88959718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32619453
PAW double counting = 5768.61065376 -5707.21276901
entropy T*S EENTRO = 0.02420016
eigenvalues EBANDS = -565.69376087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28544591 eV
energy without entropy = -90.30964607 energy(sigma->0) = -90.29351263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1760751E-02 (-0.3453279E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0490479 magnetization
Broyden mixing:
rms(total) = 0.12829E-01 rms(broyden)= 0.12778E-01
rms(prec ) = 0.29960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
2.5556 2.5556 1.1693 1.1693 0.9698 0.7516 0.7516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2890.99467575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40696715
PAW double counting = 5751.58339269 -5690.17037069
entropy T*S EENTRO = 0.02560783
eigenvalues EBANDS = -562.68776057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28720666 eV
energy without entropy = -90.31281449 energy(sigma->0) = -90.29574260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3707212E-02 (-0.2777951E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0509353 magnetization
Broyden mixing:
rms(total) = 0.95565E-02 rms(broyden)= 0.95538E-02
rms(prec ) = 0.19435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
2.9708 2.5173 1.6938 1.1320 1.1320 0.9234 0.7455 0.7455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2892.53860691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41753596
PAW double counting = 5736.07895289 -5674.64866142
entropy T*S EENTRO = 0.02501699
eigenvalues EBANDS = -561.17478408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29091387 eV
energy without entropy = -90.31593087 energy(sigma->0) = -90.29925287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3953359E-02 (-0.1391316E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0503080 magnetization
Broyden mixing:
rms(total) = 0.47284E-02 rms(broyden)= 0.47272E-02
rms(prec ) = 0.10435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
4.4689 2.5776 2.0910 1.1503 1.1503 1.0573 0.9421 0.7261 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2894.17949079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44788918
PAW double counting = 5732.50720998 -5671.07594252
entropy T*S EENTRO = 0.02503277
eigenvalues EBANDS = -559.56919854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29486723 eV
energy without entropy = -90.31990000 energy(sigma->0) = -90.30321149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2601823E-02 (-0.5302996E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0495124 magnetization
Broyden mixing:
rms(total) = 0.40517E-02 rms(broyden)= 0.40504E-02
rms(prec ) = 0.72023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6709
4.7944 2.6322 2.2710 1.1513 1.1513 1.1480 1.1480 0.9339 0.7394 0.7394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2894.85126196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45039774
PAW double counting = 5730.64847105 -5669.21748016
entropy T*S EENTRO = 0.02499861
eigenvalues EBANDS = -558.90222702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29746906 eV
energy without entropy = -90.32246767 energy(sigma->0) = -90.30580193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.2249336E-02 (-0.4125219E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0499619 magnetization
Broyden mixing:
rms(total) = 0.24489E-02 rms(broyden)= 0.24432E-02
rms(prec ) = 0.42459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
5.6658 2.7508 2.3403 1.6727 1.1360 1.1360 0.7394 0.7394 0.9856 0.9856
0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2895.00625618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44647072
PAW double counting = 5732.40036195 -5670.96968494
entropy T*S EENTRO = 0.02516287
eigenvalues EBANDS = -558.74540549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29971839 eV
energy without entropy = -90.32488126 energy(sigma->0) = -90.30810601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1092302E-02 (-0.1481459E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0500701 magnetization
Broyden mixing:
rms(total) = 0.25516E-02 rms(broyden)= 0.25513E-02
rms(prec ) = 0.36014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
6.1598 3.0062 2.4275 2.0615 1.1338 1.1338 1.0219 1.0219 0.9289 0.9289
0.7380 0.7380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2894.98382061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44021429
PAW double counting = 5732.02866369 -5670.59858451
entropy T*S EENTRO = 0.02513181
eigenvalues EBANDS = -558.76204805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30081069 eV
energy without entropy = -90.32594251 energy(sigma->0) = -90.30918796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.5052220E-03 (-0.1046156E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0499195 magnetization
Broyden mixing:
rms(total) = 0.12522E-02 rms(broyden)= 0.12514E-02
rms(prec ) = 0.18594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7795
6.5994 3.2019 2.4380 1.9870 1.1871 1.1267 1.1267 0.9718 0.9718 0.7376
0.7376 1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2895.01608989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44016327
PAW double counting = 5733.28387490 -5671.85401547
entropy T*S EENTRO = 0.02512977
eigenvalues EBANDS = -558.73001117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30131592 eV
energy without entropy = -90.32644568 energy(sigma->0) = -90.30969250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2413902E-03 (-0.3976619E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0497883 magnetization
Broyden mixing:
rms(total) = 0.81077E-03 rms(broyden)= 0.80949E-03
rms(prec ) = 0.11242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
6.9979 3.6988 2.5465 2.2275 1.3510 1.1433 1.1433 1.0205 1.0205 0.9341
0.7382 0.7382 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2894.99633695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43942464
PAW double counting = 5733.39010487 -5671.95986997
entropy T*S EENTRO = 0.02509132
eigenvalues EBANDS = -558.74960390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30155731 eV
energy without entropy = -90.32664863 energy(sigma->0) = -90.30992108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1134664E-03 (-0.1251462E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0498666 magnetization
Broyden mixing:
rms(total) = 0.51560E-03 rms(broyden)= 0.51530E-03
rms(prec ) = 0.71302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8697
7.4532 4.0358 2.5726 2.3495 1.4943 1.2469 1.2469 0.7386 0.7386 1.0898
1.0898 1.0056 0.9319 1.0261 1.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2894.99018118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43905928
PAW double counting = 5732.97632767 -5671.54580966
entropy T*S EENTRO = 0.02508479
eigenvalues EBANDS = -558.75578435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30167077 eV
energy without entropy = -90.32675556 energy(sigma->0) = -90.31003237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.7700158E-04 (-0.1412684E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0498401 magnetization
Broyden mixing:
rms(total) = 0.30870E-03 rms(broyden)= 0.30829E-03
rms(prec ) = 0.43869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
7.6444 4.6065 2.6807 2.5352 1.9263 1.0636 1.0636 1.2924 1.1819 1.1819
0.7383 0.7383 1.0505 1.0505 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2894.98702056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43913417
PAW double counting = 5732.70032424 -5671.26979293
entropy T*S EENTRO = 0.02507915
eigenvalues EBANDS = -558.75910453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30174777 eV
energy without entropy = -90.32682693 energy(sigma->0) = -90.31010749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2691442E-04 (-0.3864881E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0498575 magnetization
Broyden mixing:
rms(total) = 0.16129E-03 rms(broyden)= 0.16111E-03
rms(prec ) = 0.21893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8837
7.6792 4.7766 2.7172 2.5805 2.0228 1.1220 1.1220 1.3559 1.1243 1.1243
1.0869 1.0869 0.7383 0.7383 0.9789 0.9441 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2894.98671713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43921741
PAW double counting = 5732.72888356 -5671.29834869
entropy T*S EENTRO = 0.02508808
eigenvalues EBANDS = -558.75953060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30177469 eV
energy without entropy = -90.32686277 energy(sigma->0) = -90.31013738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.5969787E-05 (-0.2159288E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0498575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 920.91448149
-Hartree energ DENC = -2894.99034250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43939151
PAW double counting = 5732.75159349 -5671.32111500
entropy T*S EENTRO = 0.02509051
eigenvalues EBANDS = -558.75603136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30178066 eV
energy without entropy = -90.32687117 energy(sigma->0) = -90.31014416
--------------------------------------------------------------------------------------------------------
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 -79.6221 2 -79.5929 3 -79.6184 4 -79.4984 5 -93.0752
6 -93.0713 7 -92.9281 8 -92.6064 9 -39.6155 10 -39.6024
11 -39.5573 12 -39.5769 13 -39.5076 14 -39.4118 15 -39.5221
16 -39.6156 17 -39.6223 18 -43.9090
E-fermi : -5.6789 XC(G=0): -2.6603 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1564 2.00000
2 -23.8876 2.00000
3 -23.5924 2.00000
4 -23.2698 2.00000
5 -14.0723 2.00000
6 -13.3835 2.00000
7 -12.4710 2.00000
8 -11.4483 2.00000
9 -10.4147 2.00000
10 -9.8487 2.00000
11 -9.3031 2.00000
12 -9.2959 2.00000
13 -8.7914 2.00000
14 -8.7190 2.00000
15 -8.3725 2.00000
16 -8.0535 2.00000
17 -7.8283 2.00000
18 -7.2879 2.00000
19 -7.1662 2.00000
20 -7.0785 2.00000
21 -6.6867 2.00000
22 -6.3532 2.00002
23 -6.1806 2.00223
24 -5.8770 2.04823
25 -5.8275 1.94795
26 -0.0724 0.00000
27 0.2089 0.00000
28 0.4913 0.00000
29 0.6433 0.00000
30 0.9639 0.00000
31 1.1712 0.00000
32 1.4174 0.00000
33 1.5017 0.00000
34 1.6088 0.00000
35 1.8088 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1570 2.00000
2 -23.8880 2.00000
3 -23.5928 2.00000
4 -23.2704 2.00000
5 -14.0725 2.00000
6 -13.3837 2.00000
7 -12.4713 2.00000
8 -11.4492 2.00000
9 -10.4132 2.00000
10 -9.8498 2.00000
11 -9.3046 2.00000
12 -9.2977 2.00000
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14 -8.7180 2.00000
15 -8.3730 2.00000
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19 -7.1663 2.00000
20 -7.0806 2.00000
21 -6.6876 2.00000
22 -6.3554 2.00002
23 -6.1817 2.00218
24 -5.8743 2.04508
25 -5.8325 1.96260
26 0.1205 0.00000
27 0.2634 0.00000
28 0.4792 0.00000
29 0.5659 0.00000
30 0.8909 0.00000
31 1.0136 0.00000
32 1.3548 0.00000
33 1.4413 0.00000
34 1.6334 0.00000
35 1.6944 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1568 2.00000
2 -23.8880 2.00000
3 -23.5929 2.00000
4 -23.2705 2.00000
5 -14.0720 2.00000
6 -13.3838 2.00000
7 -12.4727 2.00000
8 -11.4491 2.00000
9 -10.4099 2.00000
10 -9.8513 2.00000
11 -9.3103 2.00000
12 -9.2958 2.00000
13 -8.7911 2.00000
14 -8.7129 2.00000
15 -8.3745 2.00000
16 -8.0554 2.00000
17 -7.8335 2.00000
18 -7.2833 2.00000
19 -7.1688 2.00000
20 -7.0802 2.00000
21 -6.6869 2.00000
22 -6.3492 2.00002
23 -6.1858 2.00198
24 -5.8783 2.04955
25 -5.8245 1.93843
26 0.0012 0.00000
27 0.2747 0.00000
28 0.4806 0.00000
29 0.6922 0.00000
30 0.8914 0.00000
31 1.0428 0.00000
32 1.1397 0.00000
33 1.5711 0.00000
34 1.7261 0.00000
35 1.7624 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1570 2.00000
2 -23.8879 2.00000
3 -23.5928 2.00000
4 -23.2704 2.00000
5 -14.0725 2.00000
6 -13.3837 2.00000
7 -12.4714 2.00000
8 -11.4490 2.00000
9 -10.4147 2.00000
10 -9.8493 2.00000
11 -9.3034 2.00000
12 -9.2967 2.00000
13 -8.7915 2.00000
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18 -7.2882 2.00000
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20 -7.0797 2.00000
21 -6.6876 2.00000
22 -6.3536 2.00002
23 -6.1815 2.00219
24 -5.8773 2.04854
25 -5.8289 1.95221
26 -0.0189 0.00000
27 0.2366 0.00000
28 0.5512 0.00000
29 0.7068 0.00000
30 0.7089 0.00000
31 1.2520 0.00000
32 1.3424 0.00000
33 1.4451 0.00000
34 1.5982 0.00000
35 1.6793 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1569 2.00000
2 -23.8879 2.00000
3 -23.5929 2.00000
4 -23.2704 2.00000
5 -14.0720 2.00000
6 -13.3838 2.00000
7 -12.4727 2.00000
8 -11.4492 2.00000
9 -10.4081 2.00000
10 -9.8519 2.00000
11 -9.3108 2.00000
12 -9.2975 2.00000
13 -8.7902 2.00000
14 -8.7112 2.00000
15 -8.3745 2.00000
16 -8.0561 2.00000
17 -7.8337 2.00000
18 -7.2824 2.00000
19 -7.1683 2.00000
20 -7.0818 2.00000
21 -6.6871 2.00000
22 -6.3509 2.00002
23 -6.1860 2.00197
24 -5.8748 2.04566
25 -5.8283 1.95035
26 0.1840 0.00000
27 0.3336 0.00000
28 0.5202 0.00000
29 0.5799 0.00000
30 0.8256 0.00000
31 1.0261 0.00000
32 1.2019 0.00000
33 1.3883 0.00000
34 1.4268 0.00000
35 1.7142 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1568 2.00000
2 -23.8880 2.00000
3 -23.5927 2.00000
4 -23.2704 2.00000
5 -14.0720 2.00000
6 -13.3837 2.00000
7 -12.4728 2.00000
8 -11.4490 2.00000
9 -10.4095 2.00000
10 -9.8515 2.00000
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12 -9.2963 2.00000
13 -8.7907 2.00000
14 -8.7127 2.00000
15 -8.3742 2.00000
16 -8.0564 2.00000
17 -7.8334 2.00000
18 -7.2829 2.00000
19 -7.1682 2.00000
20 -7.0805 2.00000
21 -6.6868 2.00000
22 -6.3489 2.00002
23 -6.1861 2.00197
24 -5.8782 2.04950
25 -5.8252 1.94065
26 0.0214 0.00000
27 0.3246 0.00000
28 0.5195 0.00000
29 0.6916 0.00000
30 0.8673 0.00000
31 0.9870 0.00000
32 1.2967 0.00000
33 1.4391 0.00000
34 1.5328 0.00000
35 1.6362 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1571 2.00000
2 -23.8880 2.00000
3 -23.5926 2.00000
4 -23.2704 2.00000
5 -14.0725 2.00000
6 -13.3837 2.00000
7 -12.4714 2.00000
8 -11.4492 2.00000
9 -10.4129 2.00000
10 -9.8501 2.00000
11 -9.3043 2.00000
12 -9.2982 2.00000
13 -8.7907 2.00000
14 -8.7176 2.00000
15 -8.3728 2.00000
16 -8.0557 2.00000
17 -7.8288 2.00000
18 -7.2870 2.00000
19 -7.1662 2.00000
20 -7.0812 2.00000
21 -6.6876 2.00000
22 -6.3550 2.00002
23 -6.1817 2.00218
24 -5.8740 2.04470
25 -5.8329 1.96394
26 0.1151 0.00000
27 0.2962 0.00000
28 0.5496 0.00000
29 0.6763 0.00000
30 0.9287 0.00000
31 0.9676 0.00000
32 1.2330 0.00000
33 1.3699 0.00000
34 1.5183 0.00000
35 1.6427 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1565 2.00000
2 -23.8876 2.00000
3 -23.5924 2.00000
4 -23.2700 2.00000
5 -14.0719 2.00000
6 -13.3835 2.00000
7 -12.4725 2.00000
8 -11.4489 2.00000
9 -10.4076 2.00000
10 -9.8519 2.00000
11 -9.3104 2.00000
12 -9.2975 2.00000
13 -8.7895 2.00000
14 -8.7108 2.00000
15 -8.3738 2.00000
16 -8.0566 2.00000
17 -7.8332 2.00000
18 -7.2814 2.00000
19 -7.1672 2.00000
20 -7.0815 2.00000
21 -6.6863 2.00000
22 -6.3499 2.00002
23 -6.1858 2.00198
24 -5.8742 2.04500
25 -5.8284 1.95074
26 0.1688 0.00000
27 0.3729 0.00000
28 0.5780 0.00000
29 0.6022 0.00000
30 0.8823 0.00000
31 1.0778 0.00000
32 1.1725 0.00000
33 1.3357 0.00000
34 1.4876 0.00000
35 1.6183 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
13.671 -16.751 -0.033 -0.019 0.005 0.042 0.023 -0.007
-16.751 20.553 0.042 0.024 -0.007 -0.053 -0.030 0.008
-0.033 0.042 -10.241 0.020 -0.053 12.649 -0.027 0.070
-0.019 0.024 0.020 -10.235 0.058 -0.027 12.641 -0.078
0.005 -0.007 -0.053 0.058 -10.327 0.070 -0.078 12.763
0.042 -0.053 12.649 -0.027 0.070 -15.542 0.036 -0.094
0.023 -0.030 -0.027 12.641 -0.078 0.036 -15.531 0.105
-0.007 0.008 0.070 -0.078 12.763 -0.094 0.105 -15.695
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.114 0.062 -0.018 0.046 0.025 -0.007
0.574 0.138 0.108 0.060 -0.017 0.020 0.012 -0.003
0.114 0.108 2.280 -0.044 0.105 0.288 -0.028 0.072
0.062 0.060 -0.044 2.277 -0.115 -0.028 0.281 -0.080
-0.018 -0.017 0.105 -0.115 2.456 0.072 -0.080 0.406
0.046 0.020 0.288 -0.028 0.072 0.041 -0.008 0.021
0.025 0.012 -0.028 0.281 -0.080 -0.008 0.040 -0.022
-0.007 -0.003 0.072 -0.080 0.406 0.021 -0.022 0.076
------------------------ 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 190.41405 1040.21103 -309.71267 -36.42627 -152.48047 -602.41309
Hartree 938.54046 1438.16675 518.27997 -15.88190 -95.00929 -438.94198
E(xc) -204.31851 -203.40619 -204.49706 -0.10632 -0.18480 -0.35455
Local -1716.35751 -3022.33616 -802.58884 42.30471 239.32298 1030.47988
n-local 15.74393 15.96862 16.57042 -0.61858 -0.05237 0.72003
augment 7.83506 6.13869 8.04763 0.72367 0.41835 0.30144
Kinetic 757.32156 714.95114 763.47288 9.96869 7.87998 10.06398
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2879004 -2.7730573 -2.8946257 -0.0359853 -0.1056326 -0.1442956
in kB -5.2677995 -4.4429296 -4.6377037 -0.0576549 -0.1692421 -0.2311872
external PRESSURE = -4.7828109 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
-----------------------------------------------------------------------------------------------
-.479E+02 0.165E+03 0.637E+02 0.501E+02 -.179E+03 -.713E+02 -.215E+01 0.137E+02 0.770E+01 0.272E-03 -.677E-03 -.246E-03
-.513E+02 -.570E+02 0.830E+02 0.372E+02 0.559E+02 -.844E+02 0.142E+02 0.838E+00 0.145E+01 -.129E-03 -.830E-04 0.112E-04
0.682E+02 0.834E+02 -.164E+03 -.666E+02 -.906E+02 0.180E+03 -.159E+01 0.713E+01 -.157E+02 -.223E-03 0.389E-04 0.125E-03
0.579E+02 -.123E+03 0.647E+02 -.302E+02 0.106E+03 -.844E+02 -.278E+02 0.167E+02 0.198E+02 0.152E-03 0.218E-03 0.543E-03
0.879E+02 0.153E+03 0.352E+01 -.903E+02 -.155E+03 -.422E+01 0.265E+01 0.277E+01 0.616E+00 -.148E-03 -.257E-03 0.911E-04
-.158E+03 0.671E+02 0.391E+02 0.162E+03 -.680E+02 -.397E+02 -.379E+01 0.641E+00 0.559E+00 0.725E-04 0.651E-03 -.254E-03
0.788E+02 -.718E+02 -.153E+03 -.798E+02 0.742E+02 0.155E+03 0.966E+00 -.231E+01 -.208E+01 -.496E-04 0.464E-05 0.218E-03
-.532E+02 -.145E+03 0.466E+02 0.535E+02 0.149E+03 -.474E+02 -.451E+00 -.338E+01 0.872E+00 -.183E-03 -.522E-03 0.955E-04
0.303E+01 0.446E+02 -.243E+02 -.269E+01 -.472E+02 0.259E+02 -.355E+00 0.268E+01 -.165E+01 0.104E-05 -.890E-04 -.440E-05
0.406E+02 0.200E+02 0.308E+02 -.430E+02 -.202E+02 -.330E+02 0.232E+01 0.226E+00 0.218E+01 -.138E-04 -.518E-04 -.215E-04
-.283E+02 0.223E+02 0.408E+02 0.294E+02 -.235E+02 -.434E+02 -.114E+01 0.120E+01 0.266E+01 0.208E-04 -.765E-04 -.782E-05
-.432E+02 0.852E+01 -.274E+02 0.452E+02 -.859E+01 0.296E+02 -.212E+01 0.832E-01 -.224E+01 0.315E-04 -.291E-04 -.193E-04
0.448E+02 -.901E+01 -.249E+02 -.477E+02 0.920E+01 0.257E+02 0.297E+01 -.235E+00 -.858E+00 0.404E-06 -.121E-05 0.154E-04
-.170E+02 -.218E+02 -.446E+02 0.189E+02 0.228E+02 0.469E+02 -.197E+01 -.110E+01 -.223E+01 -.143E-04 0.409E-04 -.444E-05
0.179E+02 -.355E+02 0.844E+01 -.206E+02 0.370E+02 -.794E+01 0.276E+01 -.138E+01 -.533E+00 0.267E-04 0.834E-04 0.131E-04
-.162E+02 -.190E+02 0.395E+02 0.173E+02 0.196E+02 -.426E+02 -.915E+00 -.552E+00 0.297E+01 -.122E-04 0.600E-04 0.116E-05
-.319E+02 -.253E+02 -.185E+02 0.340E+02 0.263E+02 0.204E+02 -.213E+01 -.101E+01 -.199E+01 -.619E-04 0.360E-04 -.186E-04
0.617E+02 -.858E+02 0.233E+02 -.662E+02 0.924E+02 -.252E+02 0.455E+01 -.666E+01 0.185E+01 -.565E-04 0.177E-03 0.290E-04
-----------------------------------------------------------------------------------------------
0.140E+02 -.293E+02 -.134E+02 0.142E-13 -.853E-13 0.249E-13 -.140E+02 0.293E+02 0.134E+02 -.315E-03 -.477E-03 0.567E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65060 2.54913 4.88733 0.013090 0.123616 0.083335
5.46172 5.03055 4.18570 0.043049 -0.186325 0.012901
2.91383 3.48779 6.77580 0.009365 -0.098259 0.048935
2.76231 5.85818 5.61369 -0.166104 0.055921 0.106825
3.25010 2.28820 5.71263 0.205607 0.006107 -0.087124
5.92339 3.48898 4.44677 0.054193 -0.184357 -0.006460
2.51210 5.05409 7.04252 -0.031191 0.120126 -0.069084
5.68296 6.64547 3.98909 -0.183600 0.035115 0.123756
3.41166 1.02559 6.48719 -0.014971 0.059259 -0.004528
2.16577 2.17868 4.70665 -0.109114 -0.016038 -0.046982
6.46978 2.91872 3.17832 -0.042861 0.023502 0.078757
6.95265 3.45324 5.53567 -0.089844 0.020081 -0.060751
1.07851 5.17154 7.45542 0.083642 -0.050080 0.003908
3.42892 5.56921 8.09449 -0.027801 -0.024826 0.037927
4.38378 7.33052 4.22805 0.104521 0.088094 -0.032002
6.12241 6.90578 2.59873 0.123750 0.055068 -0.184919
6.71654 7.13375 4.94938 0.014058 0.033701 -0.000128
2.21384 6.63575 5.42316 0.014211 -0.060707 -0.004366
-----------------------------------------------------------------------------------
total drift: -0.001249 0.000546 0.008786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3017806584 eV
energy without entropy= -90.3268711713 energy(sigma->0) = -90.31014416
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.975 0.004 4.214
2 1.231 2.984 0.004 4.220
3 1.234 2.981 0.005 4.220
4 1.245 2.948 0.010 4.203
5 0.670 0.954 0.308 1.932
6 0.667 0.954 0.312 1.933
7 0.674 0.960 0.300 1.933
8 0.687 0.983 0.207 1.877
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.369
User time (sec): 159.385
System time (sec): 0.984
Elapsed time (sec): 160.526
Maximum memory used (kb): 896404.
Average memory used (kb): N/A
Minor page faults: 160980
Major page faults: 0
Voluntary context switches: 4600