./iterations/neb0_image05_iter157_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 03:48:40
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 0.475 0.230 0.485- 5 1.66 6 1.67
2 0.535 0.495 0.476- 8 1.65 6 1.65
3 0.303 0.364 0.654- 7 1.63 5 1.65
4 0.238 0.585 0.514- 18 0.97 7 1.66
5 0.330 0.227 0.566- 9 1.49 10 1.49 3 1.65 1 1.66
6 0.595 0.342 0.459- 12 1.51 11 1.52 2 1.65 1 1.67
7 0.260 0.521 0.666- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.547 0.654 0.436- 16 1.49 17 1.49 15 1.51 2 1.65
9 0.336 0.115 0.663- 5 1.49
10 0.225 0.204 0.463- 5 1.49
11 0.650 0.316 0.320- 6 1.52
12 0.702 0.315 0.563- 6 1.51
13 0.131 0.529 0.742- 7 1.49
14 0.369 0.588 0.742- 7 1.49
15 0.448 0.742 0.509- 8 1.51
16 0.516 0.661 0.290- 8 1.49
17 0.681 0.706 0.478- 8 1.49
18 0.268 0.677 0.506- 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)
0.474703390 0.229984410 0.484798560
0.534820160 0.494685390 0.475551220
0.302737540 0.364327150 0.653580720
0.238439950 0.585097150 0.513809190
0.330174410 0.227499390 0.566226580
0.595251900 0.341953990 0.458947960
0.259634820 0.521067150 0.665862860
0.547383440 0.654348520 0.435903720
0.336280940 0.114514410 0.662522150
0.225269900 0.204218410 0.463133470
0.649828050 0.316036310 0.319866990
0.701950460 0.315297580 0.563018770
0.131441490 0.529256310 0.742102150
0.368922480 0.587956430 0.742421240
0.448170320 0.742151670 0.508965980
0.516123660 0.660932670 0.290364630
0.680734700 0.705786710 0.478363600
0.268218410 0.677404290 0.505618320
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)
0.47470339 0.22998441 0.48479856
0.53482016 0.49468539 0.47555122
0.30273754 0.36432715 0.65358072
0.23843995 0.58509715 0.51380919
0.33017441 0.22749939 0.56622658
0.59525190 0.34195399 0.45894796
0.25963482 0.52106715 0.66586286
0.54738344 0.65434852 0.43590372
0.33628094 0.11451441 0.66252215
0.22526990 0.20421841 0.46313347
0.64982805 0.31603631 0.31986699
0.70195046 0.31529758 0.56301877
0.13144149 0.52925631 0.74210215
0.36892248 0.58795643 0.74242124
0.44817032 0.74215167 0.50896598
0.51612366 0.66093267 0.29036463
0.68073470 0.70578671 0.47836360
0.26821841 0.67740429 0.50561832
position of ions in cartesian coordinates (Angst):
4.74703390 2.29984410 4.84798560
5.34820160 4.94685390 4.75551220
3.02737540 3.64327150 6.53580720
2.38439950 5.85097150 5.13809190
3.30174410 2.27499390 5.66226580
5.95251900 3.41953990 4.58947960
2.59634820 5.21067150 6.65862860
5.47383440 6.54348520 4.35903720
3.36280940 1.14514410 6.62522150
2.25269900 2.04218410 4.63133470
6.49828050 3.16036310 3.19866990
7.01950460 3.15297580 5.63018770
1.31441490 5.29256310 7.42102150
3.68922480 5.87956430 7.42421240
4.48170320 7.42151670 5.08965980
5.16123660 6.60932670 2.90364630
6.80734700 7.05786710 4.78363600
2.68218410 6.77404290 5.05618320
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1338
Maximum index for augmentation-charges 4066 (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) : 0.3660312E+03 (-0.1430947E+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 = 1013.33090159
-Hartree energ DENC = -2810.31911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95710702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00281050
eigenvalues EBANDS = -269.65974967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.03115315 eV
energy without entropy = 366.03396366 energy(sigma->0) = 366.03208999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3639946E+03 (-0.3507576E+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 = 1013.33090159
-Hartree energ DENC = -2810.31911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95710702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446360
eigenvalues EBANDS = -633.67163790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.03653902 eV
energy without entropy = 2.02207543 energy(sigma->0) = 2.03171783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9727294E+02 (-0.9693015E+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 = 1013.33090159
-Hartree energ DENC = -2810.31911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95710702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01405971
eigenvalues EBANDS = -730.94417020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23639716 eV
energy without entropy = -95.25045687 energy(sigma->0) = -95.24108373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4452981E+01 (-0.4442575E+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 = 1013.33090159
-Hartree energ DENC = -2810.31911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95710702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01720703
eigenvalues EBANDS = -735.40029900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.68937864 eV
energy without entropy = -99.70658567 energy(sigma->0) = -99.69511432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8967626E-01 (-0.8963664E-01)
number of electron 49.9999825 magnetization
augmentation part 2.6579269 magnetization
Broyden mixing:
rms(total) = 0.21891E+01 rms(broyden)= 0.21880E+01
rms(prec ) = 0.26966E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2810.31911327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95710702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01695973
eigenvalues EBANDS = -735.48972796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.77905490 eV
energy without entropy = -99.79601463 energy(sigma->0) = -99.78470814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8387368E+01 (-0.3038189E+01)
number of electron 49.9999855 magnetization
augmentation part 2.0964743 magnetization
Broyden mixing:
rms(total) = 0.11508E+01 rms(broyden)= 0.11504E+01
rms(prec ) = 0.12830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2911.43330209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58826732
PAW double counting = 3064.22718754 -3002.59177570
entropy T*S EENTRO = 0.02521045
eigenvalues EBANDS = -631.17332736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39168706 eV
energy without entropy = -91.41689750 energy(sigma->0) = -91.40009054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7742140E+00 (-0.1775008E+00)
number of electron 49.9999858 magnetization
augmentation part 2.0101920 magnetization
Broyden mixing:
rms(total) = 0.47947E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.58628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
1.1434 1.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2936.86610094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.59829360
PAW double counting = 4625.15244720 -4563.60735432
entropy T*S EENTRO = 0.02526546
eigenvalues EBANDS = -606.88607680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61747302 eV
energy without entropy = -90.64273848 energy(sigma->0) = -90.62589484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3718365E+00 (-0.5420340E-01)
number of electron 49.9999856 magnetization
augmentation part 2.0347464 magnetization
Broyden mixing:
rms(total) = 0.16730E+00 rms(broyden)= 0.16728E+00
rms(prec ) = 0.23054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.1891 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2951.68877398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79157189
PAW double counting = 5302.14397076 -5240.59383450
entropy T*S EENTRO = 0.02474152
eigenvalues EBANDS = -592.88936495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24563647 eV
energy without entropy = -90.27037799 energy(sigma->0) = -90.25388364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8978695E-01 (-0.1286291E-01)
number of electron 49.9999855 magnetization
augmentation part 2.0370750 magnetization
Broyden mixing:
rms(total) = 0.42602E-01 rms(broyden)= 0.42580E-01
rms(prec ) = 0.87693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.4099 1.1017 1.1017 1.4657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2968.04095186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80976149
PAW double counting = 5590.70743237 -5529.21552730
entropy T*S EENTRO = 0.02512328
eigenvalues EBANDS = -577.40774028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15584952 eV
energy without entropy = -90.18097280 energy(sigma->0) = -90.16422394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8476696E-02 (-0.4478789E-02)
number of electron 49.9999856 magnetization
augmentation part 2.0268836 magnetization
Broyden mixing:
rms(total) = 0.31468E-01 rms(broyden)= 0.31455E-01
rms(prec ) = 0.55492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
2.3637 2.3637 0.9231 1.1225 1.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2977.03730981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17910124
PAW double counting = 5628.47668072 -5566.99974196
entropy T*S EENTRO = 0.02517328
eigenvalues EBANDS = -568.75732909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14737282 eV
energy without entropy = -90.17254610 energy(sigma->0) = -90.15576392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3793647E-02 (-0.6874553E-03)
number of electron 49.9999856 magnetization
augmentation part 2.0299622 magnetization
Broyden mixing:
rms(total) = 0.12450E-01 rms(broyden)= 0.12448E-01
rms(prec ) = 0.31251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
2.5170 2.2699 0.9510 1.1607 1.1926 1.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2978.64855089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12903374
PAW double counting = 5565.23089812 -5503.71734569
entropy T*S EENTRO = 0.02522825
eigenvalues EBANDS = -567.13648280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15116647 eV
energy without entropy = -90.17639472 energy(sigma->0) = -90.15957589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2919004E-02 (-0.4934798E-03)
number of electron 49.9999856 magnetization
augmentation part 2.0335415 magnetization
Broyden mixing:
rms(total) = 0.13097E-01 rms(broyden)= 0.13090E-01
rms(prec ) = 0.23752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
2.7470 2.5125 0.9750 1.0877 1.0877 1.0842 1.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2980.84051875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18344876
PAW double counting = 5561.90355189 -5500.37751690
entropy T*S EENTRO = 0.02517260
eigenvalues EBANDS = -565.01427584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15408547 eV
energy without entropy = -90.17925807 energy(sigma->0) = -90.16247634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.2022585E-02 (-0.1495395E-03)
number of electron 49.9999856 magnetization
augmentation part 2.0310881 magnetization
Broyden mixing:
rms(total) = 0.65729E-02 rms(broyden)= 0.65709E-02
rms(prec ) = 0.14641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6800
3.5797 2.4502 2.2828 0.9446 1.0700 1.0700 1.0213 1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2982.23159544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21081486
PAW double counting = 5559.48496694 -5497.96028143
entropy T*S EENTRO = 0.02515923
eigenvalues EBANDS = -563.65122500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15610806 eV
energy without entropy = -90.18126728 energy(sigma->0) = -90.16449447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3712869E-02 (-0.1128153E-03)
number of electron 49.9999856 magnetization
augmentation part 2.0299890 magnetization
Broyden mixing:
rms(total) = 0.43442E-02 rms(broyden)= 0.43418E-02
rms(prec ) = 0.79110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
4.6485 2.5616 2.3166 1.2003 1.1140 1.1140 0.9082 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2983.77624190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23925014
PAW double counting = 5566.12302357 -5504.59564128
entropy T*S EENTRO = 0.02517256
eigenvalues EBANDS = -562.14143680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15982093 eV
energy without entropy = -90.18499349 energy(sigma->0) = -90.16821178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2316342E-02 (-0.2162334E-04)
number of electron 49.9999856 magnetization
augmentation part 2.0297223 magnetization
Broyden mixing:
rms(total) = 0.35015E-02 rms(broyden)= 0.35010E-02
rms(prec ) = 0.56008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8455
5.5908 2.6341 2.4826 1.6586 1.0519 1.0519 0.9455 0.9455 1.0471 1.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2984.07323754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23693396
PAW double counting = 5564.32996319 -5502.80391507
entropy T*S EENTRO = 0.02514706
eigenvalues EBANDS = -561.84308165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16213727 eV
energy without entropy = -90.18728433 energy(sigma->0) = -90.17051962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.1867126E-02 (-0.3844427E-04)
number of electron 49.9999856 magnetization
augmentation part 2.0306988 magnetization
Broyden mixing:
rms(total) = 0.22002E-02 rms(broyden)= 0.21979E-02
rms(prec ) = 0.32730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8459
6.1123 2.9164 2.4242 1.8965 1.1247 1.1247 0.9842 0.9842 0.9393 0.9393
0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2984.12973721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22808201
PAW double counting = 5561.43018971 -5499.90266809
entropy T*S EENTRO = 0.02514139
eigenvalues EBANDS = -561.78106499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16400439 eV
energy without entropy = -90.18914578 energy(sigma->0) = -90.17238486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.5949535E-03 (-0.8717115E-05)
number of electron 49.9999856 magnetization
augmentation part 2.0311222 magnetization
Broyden mixing:
rms(total) = 0.22145E-02 rms(broyden)= 0.22139E-02
rms(prec ) = 0.29072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8558
6.6503 3.0957 2.3509 2.2102 1.0338 1.0338 1.1494 1.1494 1.0531 0.8844
0.8844 0.7744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2984.06537699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22236393
PAW double counting = 5561.18842780 -5499.65994203
entropy T*S EENTRO = 0.02515453
eigenvalues EBANDS = -561.84127937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16459935 eV
energy without entropy = -90.18975387 energy(sigma->0) = -90.17298419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2538884E-03 (-0.4821054E-05)
number of electron 49.9999856 magnetization
augmentation part 2.0309853 magnetization
Broyden mixing:
rms(total) = 0.14519E-02 rms(broyden)= 0.14514E-02
rms(prec ) = 0.19053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
6.8076 3.5272 2.3822 2.3822 1.5334 1.0718 1.0718 0.9190 0.9190 0.9829
0.9829 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2984.05678455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22182273
PAW double counting = 5562.32132313 -5500.79293686
entropy T*S EENTRO = 0.02514910
eigenvalues EBANDS = -561.84947956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16485324 eV
energy without entropy = -90.19000233 energy(sigma->0) = -90.17323627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1750004E-03 (-0.2268732E-05)
number of electron 49.9999856 magnetization
augmentation part 2.0307567 magnetization
Broyden mixing:
rms(total) = 0.51032E-03 rms(broyden)= 0.50991E-03
rms(prec ) = 0.72880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
7.5284 4.0058 2.6776 2.3149 1.7521 1.0071 1.0071 1.0835 1.0835 0.9247
0.9396 0.9396 0.9557 0.9557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2984.09578144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22420308
PAW double counting = 5563.62864594 -5502.10080986
entropy T*S EENTRO = 0.02514763
eigenvalues EBANDS = -561.81248636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16502824 eV
energy without entropy = -90.19017586 energy(sigma->0) = -90.17341078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9055014E-04 (-0.2056779E-05)
number of electron 49.9999856 magnetization
augmentation part 2.0304827 magnetization
Broyden mixing:
rms(total) = 0.39034E-03 rms(broyden)= 0.38971E-03
rms(prec ) = 0.52228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.5967 4.3478 2.6729 2.3906 1.5321 1.5321 0.9731 0.9731 1.0810 1.0810
0.9759 0.9759 0.9899 0.9899 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2984.11259873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22564951
PAW double counting = 5564.23748843 -5502.71007853
entropy T*S EENTRO = 0.02514681
eigenvalues EBANDS = -561.79677906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16511879 eV
energy without entropy = -90.19026560 energy(sigma->0) = -90.17350106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3372323E-04 (-0.3710459E-06)
number of electron 49.9999856 magnetization
augmentation part 2.0305171 magnetization
Broyden mixing:
rms(total) = 0.17178E-03 rms(broyden)= 0.17174E-03
rms(prec ) = 0.23854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9723
7.8148 4.6253 2.6444 2.6444 2.2451 1.5450 1.0187 1.0187 1.1015 1.1015
0.9278 0.9278 1.0809 1.0809 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2984.08806515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22439039
PAW double counting = 5563.63409228 -5502.10645979
entropy T*S EENTRO = 0.02514622
eigenvalues EBANDS = -561.82030925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16515251 eV
energy without entropy = -90.19029873 energy(sigma->0) = -90.17353458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1542546E-04 (-0.2838543E-06)
number of electron 49.9999856 magnetization
augmentation part 2.0305494 magnetization
Broyden mixing:
rms(total) = 0.11677E-03 rms(broyden)= 0.11667E-03
rms(prec ) = 0.14675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.8801 4.7315 2.8981 2.5478 2.0795 1.2987 1.2987 1.0047 1.0047 1.3605
1.1638 1.1638 0.9342 0.9342 0.9123 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2984.08676675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22450100
PAW double counting = 5563.48709844 -5501.95946442
entropy T*S EENTRO = 0.02514634
eigenvalues EBANDS = -561.82173532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16516793 eV
energy without entropy = -90.19031427 energy(sigma->0) = -90.17355005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1544995E-05 (-0.7453704E-07)
number of electron 49.9999856 magnetization
augmentation part 2.0305494 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.33090159
-Hartree energ DENC = -2984.09160937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22474579
PAW double counting = 5563.46179981 -5501.93425328
entropy T*S EENTRO = 0.02514678
eigenvalues EBANDS = -561.81705199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16516948 eV
energy without entropy = -90.19031626 energy(sigma->0) = -90.17355174
--------------------------------------------------------------------------------------------------------
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 -79.5609 2 -79.8020 3 -79.6600 4 -79.5331 5 -93.1112
6 -93.2512 7 -92.9109 8 -92.9991 9 -39.6259 10 -39.6624
11 -39.6112 12 -39.5352 13 -39.3677 14 -39.4902 15 -39.9913
16 -39.8687 17 -39.9031 18 -43.8525
E-fermi : -5.6540 XC(G=0): -2.6290 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1948 2.00000
2 -23.9441 2.00000
3 -23.6633 2.00000
4 -23.2873 2.00000
5 -13.9585 2.00000
6 -13.4370 2.00000
7 -12.4501 2.00000
8 -11.4057 2.00000
9 -10.6169 2.00000
10 -9.7806 2.00000
11 -9.6240 2.00000
12 -9.2164 2.00000
13 -8.8931 2.00000
14 -8.7103 2.00000
15 -8.4991 2.00000
16 -8.0483 2.00000
17 -7.8561 2.00000
18 -7.6551 2.00000
19 -7.1988 2.00000
20 -7.0145 2.00000
21 -6.8038 2.00000
22 -6.5818 2.00000
23 -6.3269 2.00002
24 -5.9297 2.06508
25 -5.7980 1.93321
26 -0.0650 0.00000
27 0.0046 0.00000
28 0.4216 0.00000
29 0.5565 0.00000
30 0.9285 0.00000
31 1.2097 0.00000
32 1.3682 0.00000
33 1.4849 0.00000
34 1.5608 0.00000
35 1.7007 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9447 2.00000
3 -23.6637 2.00000
4 -23.2878 2.00000
5 -13.9588 2.00000
6 -13.4373 2.00000
7 -12.4506 2.00000
8 -11.4060 2.00000
9 -10.6166 2.00000
10 -9.7809 2.00000
11 -9.6235 2.00000
12 -9.2186 2.00000
13 -8.8935 2.00000
14 -8.7118 2.00000
15 -8.4990 2.00000
16 -8.0473 2.00000
17 -7.8570 2.00000
18 -7.6553 2.00000
19 -7.1995 2.00000
20 -7.0157 2.00000
21 -6.8036 2.00000
22 -6.5863 2.00000
23 -6.3269 2.00002
24 -5.9278 2.06571
25 -5.8033 1.94997
26 -0.0260 0.00000
27 0.2190 0.00000
28 0.3975 0.00000
29 0.6038 0.00000
30 0.8511 0.00000
31 1.0099 0.00000
32 1.2333 0.00000
33 1.3714 0.00000
34 1.5118 0.00000
35 1.5820 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9446 2.00000
3 -23.6638 2.00000
4 -23.2878 2.00000
5 -13.9577 2.00000
6 -13.4375 2.00000
7 -12.4530 2.00000
8 -11.4066 2.00000
9 -10.6109 2.00000
10 -9.7816 2.00000
11 -9.6319 2.00000
12 -9.2162 2.00000
13 -8.8917 2.00000
14 -8.7094 2.00000
15 -8.4999 2.00000
16 -8.0452 2.00000
17 -7.8603 2.00000
18 -7.6578 2.00000
19 -7.1993 2.00000
20 -7.0110 2.00000
21 -6.8070 2.00000
22 -6.5778 2.00000
23 -6.3326 2.00002
24 -5.9318 2.06435
25 -5.7935 1.91776
26 -0.0137 0.00000
27 0.0615 0.00000
28 0.4823 0.00000
29 0.5654 0.00000
30 0.7916 0.00000
31 0.9805 0.00000
32 1.2583 0.00000
33 1.3591 0.00000
34 1.5747 0.00000
35 1.7635 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9446 2.00000
3 -23.6637 2.00000
4 -23.2879 2.00000
5 -13.9587 2.00000
6 -13.4373 2.00000
7 -12.4504 2.00000
8 -11.4063 2.00000
9 -10.6170 2.00000
10 -9.7813 2.00000
11 -9.6244 2.00000
12 -9.2169 2.00000
13 -8.8934 2.00000
14 -8.7107 2.00000
15 -8.4997 2.00000
16 -8.0487 2.00000
17 -7.8566 2.00000
18 -7.6560 2.00000
19 -7.1982 2.00000
20 -7.0155 2.00000
21 -6.8049 2.00000
22 -6.5825 2.00000
23 -6.3279 2.00002
24 -5.9299 2.06500
25 -5.7993 1.93747
26 -0.0621 0.00000
27 0.0632 0.00000
28 0.5353 0.00000
29 0.6294 0.00000
30 0.6964 0.00000
31 1.1871 0.00000
32 1.2238 0.00000
33 1.4230 0.00000
34 1.6105 0.00000
35 1.6842 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9447 2.00000
3 -23.6636 2.00000
4 -23.2877 2.00000
5 -13.9576 2.00000
6 -13.4375 2.00000
7 -12.4532 2.00000
8 -11.4063 2.00000
9 -10.6104 2.00000
10 -9.7813 2.00000
11 -9.6311 2.00000
12 -9.2181 2.00000
13 -8.8916 2.00000
14 -8.7103 2.00000
15 -8.4994 2.00000
16 -8.0438 2.00000
17 -7.8606 2.00000
18 -7.6572 2.00000
19 -7.1993 2.00000
20 -7.0114 2.00000
21 -6.8060 2.00000
22 -6.5816 2.00000
23 -6.3318 2.00002
24 -5.9290 2.06530
25 -5.7982 1.93368
26 0.0294 0.00000
27 0.2669 0.00000
28 0.4435 0.00000
29 0.6365 0.00000
30 0.7902 0.00000
31 0.9014 0.00000
32 1.1860 0.00000
33 1.2872 0.00000
34 1.4309 0.00000
35 1.5016 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9447 2.00000
3 -23.6636 2.00000
4 -23.2878 2.00000
5 -13.9577 2.00000
6 -13.4375 2.00000
7 -12.4530 2.00000
8 -11.4065 2.00000
9 -10.6108 2.00000
10 -9.7819 2.00000
11 -9.6319 2.00000
12 -9.2163 2.00000
13 -8.8917 2.00000
14 -8.7093 2.00000
15 -8.5000 2.00000
16 -8.0452 2.00000
17 -7.8602 2.00000
18 -7.6579 2.00000
19 -7.1981 2.00000
20 -7.0112 2.00000
21 -6.8072 2.00000
22 -6.5777 2.00000
23 -6.3328 2.00002
24 -5.9313 2.06453
25 -5.7941 1.91998
26 -0.0074 0.00000
27 0.0804 0.00000
28 0.5268 0.00000
29 0.6499 0.00000
30 0.8405 0.00000
31 0.9819 0.00000
32 1.2077 0.00000
33 1.2827 0.00000
34 1.4396 0.00000
35 1.5496 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1955 2.00000
2 -23.9446 2.00000
3 -23.6637 2.00000
4 -23.2877 2.00000
5 -13.9588 2.00000
6 -13.4374 2.00000
7 -12.4506 2.00000
8 -11.4060 2.00000
9 -10.6164 2.00000
10 -9.7811 2.00000
11 -9.6235 2.00000
12 -9.2188 2.00000
13 -8.8932 2.00000
14 -8.7116 2.00000
15 -8.4993 2.00000
16 -8.0472 2.00000
17 -7.8571 2.00000
18 -7.6552 2.00000
19 -7.1982 2.00000
20 -7.0160 2.00000
21 -6.8037 2.00000
22 -6.5862 2.00000
23 -6.3271 2.00002
24 -5.9269 2.06600
25 -5.8040 1.95211
26 -0.0276 0.00000
27 0.2418 0.00000
28 0.4774 0.00000
29 0.7664 0.00000
30 0.8524 0.00000
31 0.8994 0.00000
32 1.1459 0.00000
33 1.3491 0.00000
34 1.3714 0.00000
35 1.6216 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1950 2.00000
2 -23.9443 2.00000
3 -23.6632 2.00000
4 -23.2874 2.00000
5 -13.9575 2.00000
6 -13.4373 2.00000
7 -12.4530 2.00000
8 -11.4058 2.00000
9 -10.6100 2.00000
10 -9.7813 2.00000
11 -9.6309 2.00000
12 -9.2178 2.00000
13 -8.8911 2.00000
14 -8.7098 2.00000
15 -8.4992 2.00000
16 -8.0433 2.00000
17 -7.8602 2.00000
18 -7.6568 2.00000
19 -7.1976 2.00000
20 -7.0110 2.00000
21 -6.8055 2.00000
22 -6.5810 2.00000
23 -6.3319 2.00002
24 -5.9277 2.06573
25 -5.7982 1.93395
26 0.0325 0.00000
27 0.2664 0.00000
28 0.4735 0.00000
29 0.6562 0.00000
30 0.9483 0.00000
31 1.0606 0.00000
32 1.1190 0.00000
33 1.1565 0.00000
34 1.3190 0.00000
35 1.5860 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
13.657 -16.732 -0.050 -0.026 0.011 0.063 0.032 -0.014
-16.732 20.530 0.063 0.033 -0.014 -0.080 -0.041 0.018
-0.050 0.063 -10.245 0.009 -0.044 12.654 -0.011 0.058
-0.026 0.033 0.009 -10.220 0.050 -0.011 12.622 -0.067
0.011 -0.014 -0.044 0.050 -10.315 0.058 -0.067 12.748
0.063 -0.080 12.654 -0.011 0.058 -15.549 0.015 -0.079
0.032 -0.041 -0.011 12.622 -0.067 0.015 -15.506 0.090
-0.014 0.018 0.058 -0.067 12.748 -0.079 0.090 -15.675
total augmentation occupancy for first ion, spin component: 1
2.973 0.552 0.169 0.087 -0.042 0.069 0.035 -0.017
0.552 0.136 0.165 0.084 -0.037 0.032 0.017 -0.008
0.169 0.165 2.269 -0.021 0.086 0.296 -0.012 0.061
0.087 0.084 -0.021 2.255 -0.089 -0.012 0.269 -0.069
-0.042 -0.037 0.086 -0.089 2.418 0.061 -0.069 0.395
0.069 0.032 0.296 -0.012 0.061 0.043 -0.004 0.017
0.035 0.017 -0.012 0.269 -0.069 -0.004 0.037 -0.019
-0.017 -0.008 0.061 -0.069 0.395 0.017 -0.019 0.072
------------------------ 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 351.39382 1194.82556 -532.89059 -57.80064 -100.93453 -483.14108
Hartree 1093.05972 1555.32687 335.69607 -52.55801 -73.40824 -346.52187
E(xc) -203.98091 -202.95636 -204.25456 0.09608 -0.05498 -0.31992
Local -2037.69268 -3285.88683 -399.37506 114.49441 170.97565 819.79770
n-local 15.61165 16.40511 16.72699 -0.41939 0.03719 0.95641
augment 8.07217 5.47833 8.02710 -0.26332 0.14453 0.27894
Kinetic 762.55637 705.06329 763.95799 -2.68855 2.04526 8.63946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4468079 -4.2109678 -4.5790012 0.8605846 -1.1951193 -0.3103599
in kB -5.5223975 -6.7467171 -7.3363719 1.3788091 -1.9147931 -0.4972516
external PRESSURE = -6.5351622 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
-----------------------------------------------------------------------------------------------
-.595E+02 0.195E+03 0.803E+02 0.641E+02 -.215E+03 -.908E+02 -.458E+01 0.210E+02 0.106E+02 0.400E-04 -.533E-03 -.103E-03
-.833E+02 -.630E+02 0.214E+02 0.692E+02 0.609E+02 -.110E+02 0.144E+02 0.185E+01 -.102E+02 -.247E-03 0.146E-03 0.304E-03
0.724E+02 0.713E+02 -.168E+03 -.689E+02 -.763E+02 0.183E+03 -.355E+01 0.427E+01 -.154E+02 0.388E-04 -.717E-04 0.411E-03
0.157E+03 -.877E+02 0.116E+03 -.173E+03 0.630E+02 -.141E+03 0.158E+02 0.247E+02 0.255E+02 0.739E-04 -.154E-03 -.718E-04
0.979E+02 0.150E+03 -.950E+01 -.999E+02 -.153E+03 0.921E+01 0.231E+01 0.339E+01 0.258E+00 -.499E-04 -.593E-04 0.188E-03
-.168E+03 0.544E+02 0.547E+02 0.171E+03 -.561E+02 -.552E+02 -.359E+01 0.113E+01 0.525E+00 -.284E-03 0.842E-03 0.103E-03
0.707E+02 -.850E+02 -.149E+03 -.710E+02 0.873E+02 0.152E+03 0.173E+00 -.207E+01 -.266E+01 0.642E-04 -.706E-04 0.529E-04
-.598E+02 -.149E+03 0.560E+02 0.608E+02 0.152E+03 -.578E+02 -.120E+01 -.275E+01 0.178E+01 -.103E-03 -.783E-03 0.224E-03
0.662E+01 0.417E+02 -.312E+02 -.649E+01 -.441E+02 0.333E+02 -.144E+00 0.242E+01 -.207E+01 0.334E-05 -.744E-04 0.565E-04
0.398E+02 0.227E+02 0.303E+02 -.421E+02 -.231E+02 -.324E+02 0.220E+01 0.511E+00 0.221E+01 -.529E-05 -.306E-04 -.173E-04
-.284E+02 0.131E+02 0.443E+02 0.293E+02 -.135E+02 -.467E+02 -.109E+01 0.568E+00 0.277E+01 0.137E-04 -.186E-04 -.593E-04
-.438E+02 0.134E+02 -.251E+02 0.456E+02 -.137E+02 0.270E+02 -.212E+01 0.577E+00 -.208E+01 0.233E-04 0.179E-04 0.399E-04
0.411E+02 -.957E+01 -.343E+02 -.437E+02 0.969E+01 0.358E+02 0.269E+01 -.181E+00 -.160E+01 -.272E-04 -.222E-06 0.610E-04
-.199E+02 -.280E+02 -.433E+02 0.222E+02 0.295E+02 0.448E+02 -.229E+01 -.134E+01 -.164E+01 0.263E-04 0.382E-04 0.519E-04
0.435E+01 -.403E+02 -.934E+01 -.597E+01 0.419E+02 0.107E+02 0.179E+01 -.179E+01 -.143E+01 -.858E-05 0.573E-04 0.292E-04
-.587E+00 -.172E+02 0.463E+02 0.790E-01 0.176E+02 -.494E+02 0.710E+00 -.738E-01 0.305E+01 -.161E-04 0.139E-04 -.452E-04
-.378E+02 -.254E+02 -.523E+01 0.407E+02 0.264E+02 0.595E+01 -.278E+01 -.109E+01 -.945E+00 -.135E-04 0.714E-05 0.172E-04
-.531E+01 -.991E+02 0.167E+02 0.773E+01 0.107E+03 -.178E+02 -.243E+01 -.776E+01 0.919E+00 0.166E-04 -.262E-04 0.164E-04
-----------------------------------------------------------------------------------------------
-.163E+02 -.433E+02 -.951E+01 0.284E-13 -.114E-12 0.711E-13 0.163E+02 0.433E+02 0.950E+01 -.455E-03 -.700E-03 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74703 2.29984 4.84799 0.054360 0.665744 0.113009
5.34820 4.94685 4.75551 0.254633 -0.266106 0.149568
3.02738 3.64327 6.53581 -0.037984 -0.682483 -0.351634
2.38440 5.85097 5.13809 -0.110200 0.021195 0.283168
3.30174 2.27499 5.66227 0.240426 0.012497 -0.027437
5.95252 3.41954 4.58948 0.033543 -0.536665 0.072663
2.59635 5.21067 6.65863 -0.142136 0.194910 0.178317
5.47383 6.54349 4.35904 -0.179738 -0.016239 0.004177
3.36281 1.14514 6.62522 -0.019026 -0.014707 0.044842
2.25270 2.04218 4.63133 -0.098839 0.107027 0.062594
6.49828 3.16036 3.19867 -0.209447 0.223728 0.381215
7.01950 3.15298 5.63019 -0.252697 0.231259 -0.268124
1.31441 5.29256 7.42102 0.057036 -0.057971 -0.072951
3.68922 5.87956 7.42421 -0.027319 0.162065 -0.111858
4.48170 7.42152 5.08966 0.161666 -0.262639 -0.074496
5.16124 6.60933 2.90365 0.202668 0.263536 -0.037132
6.80735 7.05787 4.78364 0.076352 -0.002848 -0.226597
2.68218 6.77404 5.05618 -0.003297 -0.042304 -0.119325
-----------------------------------------------------------------------------------
total drift: -0.006001 0.005942 -0.011085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1651694798 eV
energy without entropy= -90.1903162560 energy(sigma->0) = -90.17355174
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.951 0.005 4.197
2 1.233 2.971 0.005 4.209
3 1.233 2.981 0.005 4.219
4 1.247 2.940 0.011 4.198
5 0.671 0.948 0.299 1.917
6 0.667 0.930 0.289 1.886
7 0.674 0.962 0.301 1.937
8 0.686 0.969 0.202 1.857
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.149 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.66 1.12 25.94
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.906
User time (sec): 160.123
System time (sec): 0.784
Elapsed time (sec): 161.117
Maximum memory used (kb): 891792.
Average memory used (kb): N/A
Minor page faults: 149731
Major page faults: 0
Voluntary context switches: 2643