./iterations/neb0_image04_iter173_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 04:33:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.466 0.250 0.488- 6 1.64 5 1.65
2 0.540 0.498 0.413- 6 1.63 8 1.64
3 0.297 0.351 0.678- 5 1.64 7 1.64
4 0.293 0.591 0.568- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.591 0.347 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.257 0.508 0.706- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.558 0.661 0.398- 15 1.47 17 1.48 16 1.49 2 1.64
9 0.339 0.105 0.651- 5 1.49
10 0.215 0.220 0.472- 5 1.49
11 0.648 0.292 0.317- 6 1.49
12 0.691 0.345 0.553- 6 1.49
13 0.111 0.518 0.739- 7 1.49
14 0.342 0.555 0.819- 7 1.49
15 0.431 0.733 0.417- 8 1.47
16 0.609 0.691 0.262- 8 1.49
17 0.653 0.711 0.500- 8 1.48
18 0.244 0.667 0.534- 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)
0.466173570 0.250441700 0.488290070
0.540195300 0.498388920 0.413053370
0.297097800 0.350981170 0.677962360
0.293276790 0.590952390 0.568304500
0.325671120 0.229890480 0.571469830
0.591051870 0.346858070 0.442691660
0.256645530 0.507679170 0.706210380
0.558034980 0.661151690 0.398326630
0.338594860 0.105380410 0.651370810
0.215154370 0.219597030 0.471938680
0.647924500 0.291667970 0.316667870
0.691244080 0.344659870 0.553244970
0.111166810 0.518109790 0.738935370
0.341648230 0.554692190 0.819265650
0.430701110 0.733103340 0.417355750
0.608710790 0.691128480 0.261996100
0.652982430 0.711322360 0.500398390
0.243811890 0.666512830 0.533575670
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)
0.46617357 0.25044170 0.48829007
0.54019530 0.49838892 0.41305337
0.29709780 0.35098117 0.67796236
0.29327679 0.59095239 0.56830450
0.32567112 0.22989048 0.57146983
0.59105187 0.34685807 0.44269166
0.25664553 0.50767917 0.70621038
0.55803498 0.66115169 0.39832663
0.33859486 0.10538041 0.65137081
0.21515437 0.21959703 0.47193868
0.64792450 0.29166797 0.31666787
0.69124408 0.34465987 0.55324497
0.11116681 0.51810979 0.73893537
0.34164823 0.55469219 0.81926565
0.43070111 0.73310334 0.41735575
0.60871079 0.69112848 0.26199610
0.65298243 0.71132236 0.50039839
0.24381189 0.66651283 0.53357567
position of ions in cartesian coordinates (Angst):
4.66173570 2.50441700 4.88290070
5.40195300 4.98388920 4.13053370
2.97097800 3.50981170 6.77962360
2.93276790 5.90952390 5.68304500
3.25671120 2.29890480 5.71469830
5.91051870 3.46858070 4.42691660
2.56645530 5.07679170 7.06210380
5.58034980 6.61151690 3.98326630
3.38594860 1.05380410 6.51370810
2.15154370 2.19597030 4.71938680
6.47924500 2.91667970 3.16667870
6.91244080 3.44659870 5.53244970
1.11166810 5.18109790 7.38935370
3.41648230 5.54692190 8.19265650
4.30701110 7.33103340 4.17355750
6.08710790 6.91128480 2.61996100
6.52982430 7.11322360 5.00398390
2.43811890 6.66512830 5.33575670
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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 : 640
total energy-change (2. order) : 0.3637083E+03 (-0.1435740E+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 = 947.60506901
-Hartree energ DENC = -2740.72928566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94173309
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00174886
eigenvalues EBANDS = -275.83576750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.70831580 eV
energy without entropy = 363.70656694 energy(sigma->0) = 363.70773284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3625899E+03 (-0.3497470E+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 = 947.60506901
-Hartree energ DENC = -2740.72928566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94173309
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00314276
eigenvalues EBANDS = -638.42703227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.11844493 eV
energy without entropy = 1.11530217 energy(sigma->0) = 1.11739734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.9719126E+02 (-0.9689098E+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 = 947.60506901
-Hartree energ DENC = -2740.72928566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94173309
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02266049
eigenvalues EBANDS = -735.63780941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07281448 eV
energy without entropy = -96.09547497 energy(sigma->0) = -96.08036798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4181823E+01 (-0.4171664E+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 = 947.60506901
-Hartree energ DENC = -2740.72928566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94173309
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02708344
eigenvalues EBANDS = -739.82405558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25463770 eV
energy without entropy = -100.28172114 energy(sigma->0) = -100.26366552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7896134E-01 (-0.7892622E-01)
number of electron 50.0000120 magnetization
augmentation part 2.6854217 magnetization
Broyden mixing:
rms(total) = 0.22353E+01 rms(broyden)= 0.22343E+01
rms(prec ) = 0.27491E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2740.72928566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94173309
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02688277
eigenvalues EBANDS = -739.90281625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33359904 eV
energy without entropy = -100.36048181 energy(sigma->0) = -100.34255997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) : 0.8706612E+01 (-0.3098795E+01)
number of electron 50.0000101 magnetization
augmentation part 2.1217649 magnetization
Broyden mixing:
rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2844.95042281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68960662
PAW double counting = 3117.32798027 -3055.76828663
entropy T*S EENTRO = 0.02549876
eigenvalues EBANDS = -632.19158302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62698661 eV
energy without entropy = -91.65248538 energy(sigma->0) = -91.63548620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8692125E+00 (-0.1768053E+00)
number of electron 50.0000099 magnetization
augmentation part 2.0378538 magnetization
Broyden mixing:
rms(total) = 0.48321E+00 rms(broyden)= 0.48314E+00
rms(prec ) = 0.59357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.1287 1.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2872.03334709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80460678
PAW double counting = 4746.94220800 -4685.50874734
entropy T*S EENTRO = 0.02634690
eigenvalues EBANDS = -606.22906162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75777416 eV
energy without entropy = -90.78412106 energy(sigma->0) = -90.76655646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4103840E+00 (-0.5711215E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0585403 magnetization
Broyden mixing:
rms(total) = 0.16520E+00 rms(broyden)= 0.16517E+00
rms(prec ) = 0.23202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.1706 1.0982 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2888.37820612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10173364
PAW double counting = 5490.92767287 -5429.51089072
entropy T*S EENTRO = 0.02466125
eigenvalues EBANDS = -590.75258127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34739016 eV
energy without entropy = -90.37205140 energy(sigma->0) = -90.35561057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9322220E-01 (-0.1261346E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0627595 magnetization
Broyden mixing:
rms(total) = 0.47796E-01 rms(broyden)= 0.47757E-01
rms(prec ) = 0.96922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.2782 1.1466 1.1466 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2904.09810256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07529850
PAW double counting = 5783.59484130 -5722.23062787
entropy T*S EENTRO = 0.02645073
eigenvalues EBANDS = -575.86224827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25416796 eV
energy without entropy = -90.28061869 energy(sigma->0) = -90.26298487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9744955E-02 (-0.3349267E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0556252 magnetization
Broyden mixing:
rms(total) = 0.33990E-01 rms(broyden)= 0.33978E-01
rms(prec ) = 0.68507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
2.2112 1.6432 0.8859 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2910.27902421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34523070
PAW double counting = 5815.90536712 -5754.55356352
entropy T*S EENTRO = 0.02601480
eigenvalues EBANDS = -569.92866811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24442300 eV
energy without entropy = -90.27043781 energy(sigma->0) = -90.25309461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2318962E-02 (-0.1043863E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0552431 magnetization
Broyden mixing:
rms(total) = 0.23207E-01 rms(broyden)= 0.23166E-01
rms(prec ) = 0.50033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4246
2.3672 2.3672 1.0535 1.0535 0.8532 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2913.96475253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42200248
PAW double counting = 5789.44063455 -5728.06498152
entropy T*S EENTRO = 0.02459271
eigenvalues EBANDS = -566.34445786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24674197 eV
energy without entropy = -90.27133467 energy(sigma->0) = -90.25493954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.1587896E-02 (-0.3504445E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0542986 magnetization
Broyden mixing:
rms(total) = 0.11565E-01 rms(broyden)= 0.11532E-01
rms(prec ) = 0.28126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
2.6144 2.6144 1.1817 1.1817 0.9814 0.8161 0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2917.33596026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52045764
PAW double counting = 5781.84943761 -5720.46433369
entropy T*S EENTRO = 0.02586607
eigenvalues EBANDS = -563.08401744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24832986 eV
energy without entropy = -90.27419593 energy(sigma->0) = -90.25695189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4366691E-02 (-0.2985557E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0565031 magnetization
Broyden mixing:
rms(total) = 0.96520E-02 rms(broyden)= 0.96493E-02
rms(prec ) = 0.18667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
3.0250 2.4932 1.7063 1.1365 1.1365 0.9449 0.7929 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2918.80693210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51521703
PAW double counting = 5760.00763255 -5698.60308081
entropy T*S EENTRO = 0.02538171
eigenvalues EBANDS = -561.63113514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25269655 eV
energy without entropy = -90.27807827 energy(sigma->0) = -90.26115712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3526031E-02 (-0.8534818E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0556103 magnetization
Broyden mixing:
rms(total) = 0.39939E-02 rms(broyden)= 0.39907E-02
rms(prec ) = 0.98103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
4.6918 2.6540 2.1638 1.1412 1.1412 1.1167 0.9502 0.7865 0.7865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2920.34205077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55245666
PAW double counting = 5763.31974471 -5701.91667501
entropy T*S EENTRO = 0.02558376
eigenvalues EBANDS = -560.13550214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25622258 eV
energy without entropy = -90.28180635 energy(sigma->0) = -90.26475051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3079072E-02 (-0.6613221E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0546667 magnetization
Broyden mixing:
rms(total) = 0.33909E-02 rms(broyden)= 0.33893E-02
rms(prec ) = 0.60758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6964
4.9755 2.6561 2.3043 1.1619 1.1619 1.0900 1.0900 0.9513 0.7866 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2921.02776026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55253791
PAW double counting = 5760.54686956 -5699.14396588
entropy T*S EENTRO = 0.02551189
eigenvalues EBANDS = -559.45271508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25930166 eV
energy without entropy = -90.28481355 energy(sigma->0) = -90.26780562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1929310E-02 (-0.2620299E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0552526 magnetization
Broyden mixing:
rms(total) = 0.20395E-02 rms(broyden)= 0.20373E-02
rms(prec ) = 0.38415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8337
6.0896 2.8881 2.5065 1.8870 1.1350 1.1350 0.7917 0.7917 1.0240 1.0240
0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2921.11425718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54825365
PAW double counting = 5760.72673082 -5699.32303390
entropy T*S EENTRO = 0.02564068
eigenvalues EBANDS = -559.36478524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26123097 eV
energy without entropy = -90.28687165 energy(sigma->0) = -90.26977786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1195766E-02 (-0.1863604E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0555473 magnetization
Broyden mixing:
rms(total) = 0.23384E-02 rms(broyden)= 0.23377E-02
rms(prec ) = 0.31782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7675
6.1434 2.8947 2.4245 2.1115 1.1293 1.1293 0.9755 0.9755 0.9472 0.8960
0.7916 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2921.07187261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54038598
PAW double counting = 5760.17984170 -5698.77647854
entropy T*S EENTRO = 0.02556010
eigenvalues EBANDS = -559.40008356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26242673 eV
energy without entropy = -90.28798683 energy(sigma->0) = -90.27094677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3579569E-03 (-0.1143666E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0552919 magnetization
Broyden mixing:
rms(total) = 0.10401E-02 rms(broyden)= 0.10378E-02
rms(prec ) = 0.15430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8574
6.8644 3.5650 2.4090 2.4090 1.0865 1.0865 1.2121 1.1041 1.1041 0.7943
0.7943 0.8582 0.8582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2921.09023624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54041043
PAW double counting = 5761.28066420 -5699.87761689
entropy T*S EENTRO = 0.02551962
eigenvalues EBANDS = -559.38174602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26278469 eV
energy without entropy = -90.28830431 energy(sigma->0) = -90.27129123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2029689E-03 (-0.3799905E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0551513 magnetization
Broyden mixing:
rms(total) = 0.12130E-02 rms(broyden)= 0.12127E-02
rms(prec ) = 0.15713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
7.0518 3.8287 2.4862 2.4862 1.5355 1.1062 1.1062 1.0331 1.0331 0.8897
0.7869 0.7869 0.7646 0.7646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2921.09326847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54045729
PAW double counting = 5762.10772441 -5700.70465651
entropy T*S EENTRO = 0.02552814
eigenvalues EBANDS = -559.37899273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26298766 eV
energy without entropy = -90.28851580 energy(sigma->0) = -90.27149704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7079907E-04 (-0.4818856E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0550937 magnetization
Broyden mixing:
rms(total) = 0.93885E-03 rms(broyden)= 0.93883E-03
rms(prec ) = 0.12126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9477
7.5958 4.4162 2.6158 2.5389 1.7870 1.6305 1.0319 1.0319 1.1109 1.1109
0.7918 0.7918 0.9343 0.9343 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2921.09761460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54099311
PAW double counting = 5762.10622895 -5700.70318620
entropy T*S EENTRO = 0.02553104
eigenvalues EBANDS = -559.37523097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26305846 eV
energy without entropy = -90.28858949 energy(sigma->0) = -90.27156880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.8236227E-04 (-0.3002255E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0551776 magnetization
Broyden mixing:
rms(total) = 0.36835E-03 rms(broyden)= 0.36682E-03
rms(prec ) = 0.48844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
7.6680 4.6123 2.6649 2.6649 2.0355 1.5722 1.0226 1.0226 1.0953 1.0953
0.7925 0.7925 0.9445 0.9445 0.8796 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2921.07596845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54035149
PAW double counting = 5761.01539599 -5699.61211535
entropy T*S EENTRO = 0.02554814
eigenvalues EBANDS = -559.39657285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26314082 eV
energy without entropy = -90.28868896 energy(sigma->0) = -90.27165687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1151965E-04 (-0.3495878E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0551851 magnetization
Broyden mixing:
rms(total) = 0.29904E-03 rms(broyden)= 0.29900E-03
rms(prec ) = 0.36961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
7.7253 4.7789 2.8486 2.5068 2.0710 1.0981 1.0981 1.3720 1.2006 1.2006
0.7922 0.7922 1.0911 1.0911 0.9181 0.9181 0.7757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2921.08250867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54069472
PAW double counting = 5760.98358745 -5699.58043008
entropy T*S EENTRO = 0.02554172
eigenvalues EBANDS = -559.39025769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26315234 eV
energy without entropy = -90.28869406 energy(sigma->0) = -90.27166625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4502395E-05 (-0.2718583E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0551851 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.60506901
-Hartree energ DENC = -2921.08793418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54093429
PAW double counting = 5761.11161968 -5699.70851978
entropy T*S EENTRO = 0.02554561
eigenvalues EBANDS = -559.38502267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26315684 eV
energy without entropy = -90.28870245 energy(sigma->0) = -90.27167204
--------------------------------------------------------------------------------------------------------
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 -79.6235 2 -79.6313 3 -79.5750 4 -79.5362 5 -93.0638
6 -93.0600 7 -92.9303 8 -92.6076 9 -39.6001 10 -39.6126
11 -39.5939 12 -39.6176 13 -39.4697 14 -39.3830 15 -39.6431
16 -39.5758 17 -39.6195 18 -43.9844
E-fermi : -5.6877 XC(G=0): -2.6517 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1550 2.00000
2 -23.9077 2.00000
3 -23.6008 2.00000
4 -23.2622 2.00000
5 -14.0860 2.00000
6 -13.4335 2.00000
7 -12.5987 2.00000
8 -11.5205 2.00000
9 -10.4472 2.00000
10 -9.8373 2.00000
11 -9.3352 2.00000
12 -9.2530 2.00000
13 -8.8423 2.00000
14 -8.7295 2.00000
15 -8.3598 2.00000
16 -8.0630 2.00000
17 -7.8196 2.00000
18 -7.2466 2.00000
19 -7.1738 2.00000
20 -7.0016 2.00000
21 -6.6993 2.00000
22 -6.3885 2.00001
23 -6.1910 2.00215
24 -5.8950 2.05704
25 -5.8332 1.93829
26 -0.0510 0.00000
27 0.2148 0.00000
28 0.5177 0.00000
29 0.6535 0.00000
30 0.9433 0.00000
31 1.1831 0.00000
32 1.4029 0.00000
33 1.5228 0.00000
34 1.6073 0.00000
35 1.7939 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1556 2.00000
2 -23.9082 2.00000
3 -23.6012 2.00000
4 -23.2628 2.00000
5 -14.0862 2.00000
6 -13.4338 2.00000
7 -12.5991 2.00000
8 -11.5213 2.00000
9 -10.4462 2.00000
10 -9.8377 2.00000
11 -9.3385 2.00000
12 -9.2528 2.00000
13 -8.8420 2.00000
14 -8.7289 2.00000
15 -8.3602 2.00000
16 -8.0640 2.00000
17 -7.8204 2.00000
18 -7.2466 2.00000
19 -7.1744 2.00000
20 -7.0037 2.00000
21 -6.6999 2.00000
22 -6.3906 2.00001
23 -6.1918 2.00211
24 -5.8918 2.05426
25 -5.8385 1.95462
26 0.1324 0.00000
27 0.2775 0.00000
28 0.5009 0.00000
29 0.5871 0.00000
30 0.8713 0.00000
31 1.0222 0.00000
32 1.3234 0.00000
33 1.4148 0.00000
34 1.6258 0.00000
35 1.7166 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.9081 2.00000
3 -23.6012 2.00000
4 -23.2629 2.00000
5 -14.0857 2.00000
6 -13.4338 2.00000
7 -12.6007 2.00000
8 -11.5212 2.00000
9 -10.4425 2.00000
10 -9.8402 2.00000
11 -9.3377 2.00000
12 -9.2566 2.00000
13 -8.8421 2.00000
14 -8.7244 2.00000
15 -8.3614 2.00000
16 -8.0652 2.00000
17 -7.8237 2.00000
18 -7.2447 2.00000
19 -7.1746 2.00000
20 -7.0031 2.00000
21 -6.6993 2.00000
22 -6.3853 2.00001
23 -6.1948 2.00197
24 -5.8964 2.05815
25 -5.8302 1.92833
26 0.0132 0.00000
27 0.2737 0.00000
28 0.4857 0.00000
29 0.6902 0.00000
30 0.9233 0.00000
31 1.0542 0.00000
32 1.1607 0.00000
33 1.5745 0.00000
34 1.6907 0.00000
35 1.7749 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1556 2.00000
2 -23.9081 2.00000
3 -23.6012 2.00000
4 -23.2628 2.00000
5 -14.0862 2.00000
6 -13.4337 2.00000
7 -12.5991 2.00000
8 -11.5212 2.00000
9 -10.4472 2.00000
10 -9.8378 2.00000
11 -9.3355 2.00000
12 -9.2538 2.00000
13 -8.8425 2.00000
14 -8.7299 2.00000
15 -8.3597 2.00000
16 -8.0648 2.00000
17 -7.8199 2.00000
18 -7.2470 2.00000
19 -7.1746 2.00000
20 -7.0027 2.00000
21 -6.7000 2.00000
22 -6.3887 2.00001
23 -6.1921 2.00210
24 -5.8954 2.05739
25 -5.8345 1.94249
26 0.0067 0.00000
27 0.2374 0.00000
28 0.5594 0.00000
29 0.7013 0.00000
30 0.7445 0.00000
31 1.2591 0.00000
32 1.3275 0.00000
33 1.4610 0.00000
34 1.5902 0.00000
35 1.6954 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.9082 2.00000
3 -23.6012 2.00000
4 -23.2629 2.00000
5 -14.0857 2.00000
6 -13.4337 2.00000
7 -12.6006 2.00000
8 -11.5213 2.00000
9 -10.4411 2.00000
10 -9.8403 2.00000
11 -9.3405 2.00000
12 -9.2559 2.00000
13 -8.8414 2.00000
14 -8.7231 2.00000
15 -8.3613 2.00000
16 -8.0656 2.00000
17 -7.8240 2.00000
18 -7.2441 2.00000
19 -7.1745 2.00000
20 -7.0043 2.00000
21 -6.6992 2.00000
22 -6.3868 2.00001
23 -6.1949 2.00197
24 -5.8925 2.05494
25 -5.8344 1.94200
26 0.1897 0.00000
27 0.3236 0.00000
28 0.5338 0.00000
29 0.5993 0.00000
30 0.8231 0.00000
31 1.0527 0.00000
32 1.1970 0.00000
33 1.3841 0.00000
34 1.4512 0.00000
35 1.7267 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.9081 2.00000
3 -23.6011 2.00000
4 -23.2629 2.00000
5 -14.0857 2.00000
6 -13.4337 2.00000
7 -12.6006 2.00000
8 -11.5212 2.00000
9 -10.4421 2.00000
10 -9.8403 2.00000
11 -9.3376 2.00000
12 -9.2570 2.00000
13 -8.8418 2.00000
14 -8.7242 2.00000
15 -8.3608 2.00000
16 -8.0664 2.00000
17 -7.8236 2.00000
18 -7.2444 2.00000
19 -7.1743 2.00000
20 -7.0031 2.00000
21 -6.6991 2.00000
22 -6.3849 2.00001
23 -6.1954 2.00195
24 -5.8961 2.05795
25 -5.8310 1.93091
26 0.0322 0.00000
27 0.3028 0.00000
28 0.5513 0.00000
29 0.6984 0.00000
30 0.8866 0.00000
31 1.0035 0.00000
32 1.3196 0.00000
33 1.4581 0.00000
34 1.5361 0.00000
35 1.6410 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1556 2.00000
2 -23.9082 2.00000
3 -23.6010 2.00000
4 -23.2628 2.00000
5 -14.0862 2.00000
6 -13.4338 2.00000
7 -12.5992 2.00000
8 -11.5214 2.00000
9 -10.4458 2.00000
10 -9.8379 2.00000
11 -9.3384 2.00000
12 -9.2532 2.00000
13 -8.8416 2.00000
14 -8.7286 2.00000
15 -8.3597 2.00000
16 -8.0651 2.00000
17 -7.8202 2.00000
18 -7.2460 2.00000
19 -7.1745 2.00000
20 -7.0040 2.00000
21 -6.6997 2.00000
22 -6.3900 2.00001
23 -6.1921 2.00210
24 -5.8915 2.05397
25 -5.8391 1.95636
26 0.1253 0.00000
27 0.3159 0.00000
28 0.5603 0.00000
29 0.7021 0.00000
30 0.8926 0.00000
31 0.9901 0.00000
32 1.2398 0.00000
33 1.3668 0.00000
34 1.5160 0.00000
35 1.6343 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1550 2.00000
2 -23.9078 2.00000
3 -23.6007 2.00000
4 -23.2625 2.00000
5 -14.0855 2.00000
6 -13.4335 2.00000
7 -12.6004 2.00000
8 -11.5210 2.00000
9 -10.4406 2.00000
10 -9.8402 2.00000
11 -9.3402 2.00000
12 -9.2560 2.00000
13 -8.8407 2.00000
14 -8.7226 2.00000
15 -8.3604 2.00000
16 -8.0664 2.00000
17 -7.8235 2.00000
18 -7.2430 2.00000
19 -7.1736 2.00000
20 -7.0039 2.00000
21 -6.6983 2.00000
22 -6.3858 2.00001
23 -6.1950 2.00196
24 -5.8918 2.05423
25 -5.8346 1.94271
26 0.1736 0.00000
27 0.3496 0.00000
28 0.5857 0.00000
29 0.6310 0.00000
30 0.8972 0.00000
31 1.1097 0.00000
32 1.1980 0.00000
33 1.3502 0.00000
34 1.4729 0.00000
35 1.6190 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 -16.750 -0.037 -0.018 0.007 0.046 0.022 -0.009
-16.750 20.552 0.047 0.022 -0.009 -0.059 -0.028 0.011
-0.037 0.047 -10.242 0.020 -0.050 12.650 -0.027 0.067
-0.018 0.022 0.020 -10.236 0.059 -0.027 12.643 -0.079
0.007 -0.009 -0.050 0.059 -10.326 0.067 -0.079 12.762
0.046 -0.059 12.650 -0.027 0.067 -15.544 0.036 -0.090
0.022 -0.028 -0.027 12.643 -0.079 0.036 -15.533 0.107
-0.009 0.011 0.067 -0.079 12.762 -0.090 0.107 -15.694
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.127 0.061 -0.023 0.051 0.025 -0.009
0.574 0.139 0.119 0.057 -0.023 0.023 0.011 -0.004
0.127 0.119 2.281 -0.042 0.102 0.289 -0.028 0.069
0.061 0.057 -0.042 2.278 -0.117 -0.028 0.282 -0.082
-0.023 -0.023 0.102 -0.117 2.453 0.069 -0.082 0.404
0.051 0.023 0.289 -0.028 0.069 0.041 -0.008 0.020
0.025 0.011 -0.028 0.282 -0.082 -0.008 0.041 -0.023
-0.009 -0.004 0.069 -0.082 0.404 0.020 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 123.96609 1075.55551 -251.91863 -34.10136 -153.33584 -629.49806
Hartree 880.04594 1474.07837 566.95131 -15.45031 -89.26843 -461.00757
E(xc) -204.43658 -203.52149 -204.57141 -0.07588 -0.23357 -0.35623
Local -1592.01063 -3094.52284 -907.43617 40.85131 231.76029 1080.96724
n-local 15.40902 15.81497 16.79019 -0.88062 -0.07688 0.61401
augment 7.93092 6.24905 7.95842 0.67322 0.58992 0.20587
Kinetic 759.18111 716.20344 761.74840 8.94392 10.52803 8.77040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3810662 -2.6099316 -2.9448482 -0.0397188 -0.0364751 -0.3043449
in kB -3.8148903 -4.1815733 -4.7181691 -0.0636365 -0.0584396 -0.4876145
external PRESSURE = -4.2382109 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
-----------------------------------------------------------------------------------------------
-.488E+02 0.173E+03 0.629E+02 0.517E+02 -.188E+03 -.701E+02 -.295E+01 0.151E+02 0.719E+01 0.702E-04 -.519E-04 -.124E-03
-.514E+02 -.533E+02 0.973E+02 0.373E+02 0.518E+02 -.101E+03 0.140E+02 0.167E+01 0.325E+01 -.554E-03 0.284E-03 -.806E-04
0.678E+02 0.815E+02 -.164E+03 -.652E+02 -.884E+02 0.180E+03 -.260E+01 0.680E+01 -.157E+02 -.175E-03 -.299E-04 -.122E-03
0.535E+02 -.129E+03 0.407E+02 -.249E+02 0.114E+03 -.535E+02 -.286E+02 0.157E+02 0.128E+02 0.441E-03 -.311E-03 0.214E-03
0.941E+02 0.150E+03 0.403E+01 -.964E+02 -.153E+03 -.416E+01 0.243E+01 0.285E+01 0.902E-01 -.168E-05 -.986E-04 -.485E-04
-.162E+03 0.661E+02 0.396E+02 0.165E+03 -.668E+02 -.400E+02 -.370E+01 0.483E+00 0.440E+00 -.262E-03 0.949E-03 -.305E-03
0.862E+02 -.701E+02 -.152E+03 -.877E+02 0.722E+02 0.154E+03 0.141E+01 -.205E+01 -.236E+01 0.515E-05 0.334E-04 0.160E-04
-.528E+02 -.145E+03 0.490E+02 0.537E+02 0.149E+03 -.495E+02 -.801E+00 -.429E+01 0.429E+00 -.193E-03 -.939E-03 0.102E-03
0.432E+01 0.445E+02 -.251E+02 -.403E+01 -.472E+02 0.268E+02 -.288E+00 0.266E+01 -.173E+01 -.258E-04 -.460E-04 -.151E-04
0.414E+02 0.193E+02 0.300E+02 -.437E+02 -.195E+02 -.320E+02 0.232E+01 0.220E+00 0.211E+01 -.140E-04 -.230E-04 0.742E-05
-.293E+02 0.221E+02 0.408E+02 0.305E+02 -.233E+02 -.434E+02 -.120E+01 0.116E+01 0.269E+01 0.140E-05 -.551E-05 0.236E-04
-.440E+02 0.784E+01 -.279E+02 0.461E+02 -.782E+01 0.302E+02 -.209E+01 0.751E-01 -.233E+01 -.531E-05 0.163E-04 -.643E-04
0.462E+02 -.897E+01 -.224E+02 -.492E+02 0.916E+01 0.231E+02 0.303E+01 -.204E+00 -.691E+00 0.144E-04 -.188E-04 0.129E-04
-.147E+02 -.203E+02 -.459E+02 0.165E+02 0.212E+02 0.482E+02 -.181E+01 -.996E+00 -.240E+01 -.235E-04 0.144E-04 -.328E-04
0.179E+02 -.366E+02 0.113E+02 -.208E+02 0.382E+02 -.110E+02 0.273E+01 -.155E+01 -.455E+00 0.980E-04 -.165E-04 0.161E-04
-.178E+02 -.198E+02 0.388E+02 0.190E+02 0.205E+02 -.418E+02 -.105E+01 -.639E+00 0.288E+01 -.300E-04 -.312E-05 0.846E-04
-.318E+02 -.263E+02 -.201E+02 0.340E+02 0.274E+02 0.224E+02 -.199E+01 -.108E+01 -.218E+01 -.123E-03 -.360E-04 -.876E-04
0.582E+02 -.842E+02 0.360E+02 -.624E+02 0.907E+02 -.391E+02 0.411E+01 -.655E+01 0.321E+01 0.246E-04 0.646E-04 0.454E-05
-----------------------------------------------------------------------------------------------
0.170E+02 -.293E+02 -.722E+01 -.782E-13 0.426E-13 -.142E-13 -.170E+02 0.293E+02 0.723E+01 -.752E-03 -.218E-03 -.398E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66174 2.50442 4.88290 -0.073757 0.085847 0.013650
5.40195 4.98389 4.13053 -0.035066 0.140070 -0.023071
2.97098 3.50981 6.77962 -0.004883 -0.010037 0.004382
2.93277 5.90952 5.68304 -0.020254 -0.032573 0.053428
3.25671 2.29890 5.71470 0.120365 0.013709 -0.036205
5.91052 3.46858 4.42692 -0.018220 -0.278333 0.023843
2.56646 5.07679 7.06210 -0.063040 0.083181 -0.014383
5.58035 6.61152 3.98327 0.056120 -0.015392 -0.032714
3.38595 1.05380 6.51371 -0.002030 -0.052827 -0.008748
2.15154 2.19597 4.71939 -0.010709 0.033228 0.017544
6.47925 2.91668 3.16668 -0.007255 -0.060466 0.026183
6.91244 3.44660 5.53245 0.028857 0.092948 -0.020817
1.11167 5.18110 7.38935 0.061281 -0.008854 -0.020676
3.41648 5.54692 8.19266 -0.053426 -0.035428 -0.045935
4.30701 7.33103 4.17356 -0.177598 0.064233 -0.103844
6.08711 6.91128 2.61996 0.110963 0.017055 -0.122563
6.52982 7.11322 5.00398 0.194497 0.035939 0.120576
2.43812 6.66513 5.33576 -0.105847 -0.072301 0.169352
-----------------------------------------------------------------------------------
total drift: 0.013132 -0.005810 0.007317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2631568424 eV
energy without entropy= -90.2887024489 energy(sigma->0) = -90.27167204
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.214
2 1.231 2.985 0.005 4.221
3 1.234 2.980 0.005 4.218
4 1.240 2.961 0.010 4.211
5 0.670 0.954 0.308 1.932
6 0.669 0.960 0.315 1.944
7 0.672 0.957 0.301 1.929
8 0.687 0.987 0.208 1.882
9 0.153 0.001 0.000 0.153
10 0.152 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 0.153 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.998
User time (sec): 161.126
System time (sec): 0.872
Elapsed time (sec): 162.325
Maximum memory used (kb): 881372.
Average memory used (kb): N/A
Minor page faults: 107788
Major page faults: 0
Voluntary context switches: 5843