./iterations/neb0_image07_iter35_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 2024.09.29 22:05:55
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 0.470 0.224 0.483- 6 1.63 5 1.64
2 0.546 0.464 0.400- 8 1.63 6 1.64
3 0.333 0.359 0.669- 5 1.61 7 1.64
4 0.365 0.590 0.548- 7 1.64 8 1.67
5 0.333 0.229 0.573- 9 1.48 10 1.49 3 1.61 1 1.64
6 0.599 0.314 0.441- 11 1.47 12 1.48 1 1.63 2 1.64
7 0.296 0.518 0.679- 14 1.48 13 1.48 3 1.64 4 1.64
8 0.500 0.611 0.452- 17 1.49 16 1.51 2 1.63 4 1.67
9 0.330 0.110 0.661- 5 1.48
10 0.216 0.233 0.481- 5 1.49
11 0.664 0.245 0.328- 6 1.47
12 0.694 0.328 0.553- 6 1.48
13 0.148 0.528 0.689- 7 1.48
14 0.344 0.564 0.810- 7 1.48
15 0.342 0.807 0.418- 18 0.74
16 0.500 0.681 0.319- 8 1.51
17 0.599 0.681 0.539- 8 1.49
18 0.330 0.787 0.488- 15 0.74
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)
0.469823050 0.223664360 0.483155470
0.546275760 0.463696270 0.399515130
0.332816120 0.359011670 0.668514980
0.365212030 0.589891490 0.547949600
0.332862200 0.228814730 0.573129070
0.598941980 0.313957040 0.440899910
0.295545650 0.518494140 0.678683560
0.500343370 0.610779470 0.452247540
0.330200150 0.109964600 0.661095790
0.216346130 0.232678970 0.481053240
0.664099500 0.245026210 0.328062840
0.693670010 0.328229920 0.553375580
0.148419320 0.527940500 0.688801690
0.344391540 0.564134380 0.810249040
0.341809900 0.806985670 0.417830490
0.500138580 0.681210200 0.319128070
0.598768830 0.680573010 0.539391360
0.330422020 0.787465310 0.487974630
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)
0.46982305 0.22366436 0.48315547
0.54627576 0.46369627 0.39951513
0.33281612 0.35901167 0.66851498
0.36521203 0.58989149 0.54794960
0.33286220 0.22881473 0.57312907
0.59894198 0.31395704 0.44089991
0.29554565 0.51849414 0.67868356
0.50034337 0.61077947 0.45224754
0.33020015 0.10996460 0.66109579
0.21634613 0.23267897 0.48105324
0.66409950 0.24502621 0.32806284
0.69367001 0.32822992 0.55337558
0.14841932 0.52794050 0.68880169
0.34439154 0.56413438 0.81024904
0.34180990 0.80698567 0.41783049
0.50013858 0.68121020 0.31912807
0.59876883 0.68057301 0.53939136
0.33042202 0.78746531 0.48797463
position of ions in cartesian coordinates (Angst):
4.69823050 2.23664360 4.83155470
5.46275760 4.63696270 3.99515130
3.32816120 3.59011670 6.68514980
3.65212030 5.89891490 5.47949600
3.32862200 2.28814730 5.73129070
5.98941980 3.13957040 4.40899910
2.95545650 5.18494140 6.78683560
5.00343370 6.10779470 4.52247540
3.30200150 1.09964600 6.61095790
2.16346130 2.32678970 4.81053240
6.64099500 2.45026210 3.28062840
6.93670010 3.28229920 5.53375580
1.48419320 5.27940500 6.88801690
3.44391540 5.64134380 8.10249040
3.41809900 8.06985670 4.17830490
5.00138580 6.81210200 3.19128070
5.98768830 6.80573010 5.39391360
3.30422020 7.87465310 4.87974630
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4057 (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) : 0.3763983E+03 (-0.1432882E+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 = 1146.19035150
-Hartree energ DENC = -2933.15784676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53868669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00568150
eigenvalues EBANDS = -269.89205378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.39827414 eV
energy without entropy = 376.40395564 energy(sigma->0) = 376.40016797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3725404E+03 (-0.3594130E+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 = 1146.19035150
-Hartree energ DENC = -2933.15784676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53868669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00523356
eigenvalues EBANDS = -642.44341597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.85782701 eV
energy without entropy = 3.85259345 energy(sigma->0) = 3.85608249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1002308E+03 (-0.9989765E+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 = 1146.19035150
-Hartree energ DENC = -2933.15784676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53868669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01505667
eigenvalues EBANDS = -742.68403269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37296659 eV
energy without entropy = -96.38802327 energy(sigma->0) = -96.37798549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4409902E+01 (-0.4398250E+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 = 1146.19035150
-Hartree energ DENC = -2933.15784676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53868669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01846047
eigenvalues EBANDS = -747.09733858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.78286869 eV
energy without entropy = -100.80132916 energy(sigma->0) = -100.78902218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8490639E-01 (-0.8488291E-01)
number of electron 50.0000049 magnetization
augmentation part 2.7094054 magnetization
Broyden mixing:
rms(total) = 0.22986E+01 rms(broyden)= 0.22978E+01
rms(prec ) = 0.28014E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -2933.15784676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53868669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01809264
eigenvalues EBANDS = -747.18187714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.86777508 eV
energy without entropy = -100.88586772 energy(sigma->0) = -100.87380596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8772634E+01 (-0.3055276E+01)
number of electron 50.0000046 magnetization
augmentation part 2.1457466 magnetization
Broyden mixing:
rms(total) = 0.12048E+01 rms(broyden)= 0.12045E+01
rms(prec ) = 0.13389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
1.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3035.84991318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.34767744
PAW double counting = 3189.10335051 -3127.51555017
entropy T*S EENTRO = 0.02155547
eigenvalues EBANDS = -641.02776419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.09514143 eV
energy without entropy = -92.11669690 energy(sigma->0) = -92.10232659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9106906E+00 (-0.1719005E+00)
number of electron 50.0000047 magnetization
augmentation part 2.0545127 magnetization
Broyden mixing:
rms(total) = 0.48238E+00 rms(broyden)= 0.48231E+00
rms(prec ) = 0.58731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.1101 1.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3063.82072464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.58338427
PAW double counting = 4974.87327488 -4913.43530429
entropy T*S EENTRO = 0.01861848
eigenvalues EBANDS = -614.22920227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18445088 eV
energy without entropy = -91.20306936 energy(sigma->0) = -91.19065704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3840714E+00 (-0.5621204E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0736257 magnetization
Broyden mixing:
rms(total) = 0.16604E+00 rms(broyden)= 0.16602E+00
rms(prec ) = 0.22640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1779 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3079.80760254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87161150
PAW double counting = 5755.25644408 -5693.83337427
entropy T*S EENTRO = 0.01628243
eigenvalues EBANDS = -599.12924336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80037947 eV
energy without entropy = -90.81666189 energy(sigma->0) = -90.80580694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8632510E-01 (-0.1340039E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0763338 magnetization
Broyden mixing:
rms(total) = 0.43826E-01 rms(broyden)= 0.43802E-01
rms(prec ) = 0.88486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
2.4068 1.0986 1.0986 1.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3095.83393220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86297214
PAW double counting = 6064.61941380 -6003.25125890
entropy T*S EENTRO = 0.01613772
eigenvalues EBANDS = -583.95288962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71405437 eV
energy without entropy = -90.73019209 energy(sigma->0) = -90.71943361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1019898E-01 (-0.4130963E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0666926 magnetization
Broyden mixing:
rms(total) = 0.29598E-01 rms(broyden)= 0.29586E-01
rms(prec ) = 0.54567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
2.4757 2.4757 0.9514 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3105.50627517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24129364
PAW double counting = 6086.28025755 -6024.92669012
entropy T*S EENTRO = 0.01660801
eigenvalues EBANDS = -574.63455198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70385538 eV
energy without entropy = -90.72046339 energy(sigma->0) = -90.70939139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.4461014E-02 (-0.1163542E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0732631 magnetization
Broyden mixing:
rms(total) = 0.15302E-01 rms(broyden)= 0.15294E-01
rms(prec ) = 0.31094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
2.5536 2.4051 0.9367 1.1718 1.1718 1.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3107.57235684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17663730
PAW double counting = 6001.36819481 -5939.96785478
entropy T*S EENTRO = 0.01654118
eigenvalues EBANDS = -572.55498076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70831640 eV
energy without entropy = -90.72485758 energy(sigma->0) = -90.71383012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2214744E-02 (-0.1910395E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0728358 magnetization
Broyden mixing:
rms(total) = 0.11085E-01 rms(broyden)= 0.11084E-01
rms(prec ) = 0.21640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
3.4098 2.5299 1.9317 0.9460 1.0710 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3109.94006827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.25773827
PAW double counting = 6017.46769396 -5956.06719617
entropy T*S EENTRO = 0.01650059
eigenvalues EBANDS = -570.27070222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71053114 eV
energy without entropy = -90.72703173 energy(sigma->0) = -90.71603134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4663357E-02 (-0.2897611E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0700785 magnetization
Broyden mixing:
rms(total) = 0.59253E-02 rms(broyden)= 0.59197E-02
rms(prec ) = 0.10630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
3.7529 2.4712 2.1457 0.9393 1.1103 1.1103 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3112.36487934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.30034189
PAW double counting = 6022.16825646 -5960.76557322
entropy T*S EENTRO = 0.01653984
eigenvalues EBANDS = -567.89538282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71519450 eV
energy without entropy = -90.73173434 energy(sigma->0) = -90.72070778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1817849E-02 (-0.3604164E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0708647 magnetization
Broyden mixing:
rms(total) = 0.35176E-02 rms(broyden)= 0.35170E-02
rms(prec ) = 0.71133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
5.0448 2.6417 2.3633 0.9450 1.0926 1.2389 1.2389 1.1807 1.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3112.63159425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29782685
PAW double counting = 6020.83684137 -5959.43237099
entropy T*S EENTRO = 0.01654616
eigenvalues EBANDS = -567.62976418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71701235 eV
energy without entropy = -90.73355851 energy(sigma->0) = -90.72252774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3419005E-02 (-0.7363136E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0706414 magnetization
Broyden mixing:
rms(total) = 0.33563E-02 rms(broyden)= 0.33537E-02
rms(prec ) = 0.49310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8502
5.6967 2.6952 2.3131 1.5948 0.9455 0.9455 1.0976 1.0976 1.0583 1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3113.03528907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29791042
PAW double counting = 6023.41373064 -5962.01224102
entropy T*S EENTRO = 0.01659473
eigenvalues EBANDS = -567.22663975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72043135 eV
energy without entropy = -90.73702609 energy(sigma->0) = -90.72596293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5913889E-03 (-0.6488502E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0706491 magnetization
Broyden mixing:
rms(total) = 0.20970E-02 rms(broyden)= 0.20969E-02
rms(prec ) = 0.33145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
6.1030 2.6692 2.5629 1.6966 1.1244 1.1244 0.8985 1.0498 1.0498 1.1005
1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3113.05244000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29498366
PAW double counting = 6021.67015296 -5960.26815087
entropy T*S EENTRO = 0.01658751
eigenvalues EBANDS = -567.20765869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72102274 eV
energy without entropy = -90.73761025 energy(sigma->0) = -90.72655191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.9397199E-03 (-0.1970384E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0706717 magnetization
Broyden mixing:
rms(total) = 0.15983E-02 rms(broyden)= 0.15961E-02
rms(prec ) = 0.23099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
7.0152 3.2319 2.4956 2.1655 1.1200 1.1200 1.1317 1.1317 1.1927 0.9112
1.0505 1.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3113.05229099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29308486
PAW double counting = 6022.11404017 -5960.71180522
entropy T*S EENTRO = 0.01656697
eigenvalues EBANDS = -567.20706094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72196246 eV
energy without entropy = -90.73852943 energy(sigma->0) = -90.72748478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4224118E-03 (-0.5574408E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0709698 magnetization
Broyden mixing:
rms(total) = 0.10664E-02 rms(broyden)= 0.10661E-02
rms(prec ) = 0.13664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9752
7.3339 3.6187 2.4854 2.3913 1.0419 1.0419 1.5006 1.1036 1.1036 1.1084
1.1084 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3112.95020909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28655171
PAW double counting = 6020.00762015 -5958.60473182
entropy T*S EENTRO = 0.01657430
eigenvalues EBANDS = -567.30369281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72238487 eV
energy without entropy = -90.73895917 energy(sigma->0) = -90.72790964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1423257E-03 (-0.1486040E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0709519 magnetization
Broyden mixing:
rms(total) = 0.64403E-03 rms(broyden)= 0.64393E-03
rms(prec ) = 0.84371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0286
7.5029 4.3538 2.6345 2.4256 1.8992 1.1076 1.1076 1.1620 1.1620 1.1161
1.1161 0.9504 0.9504 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3112.94753613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28657794
PAW double counting = 6020.51678941 -5959.11371559
entropy T*S EENTRO = 0.01657674
eigenvalues EBANDS = -567.30672226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72252720 eV
energy without entropy = -90.73910394 energy(sigma->0) = -90.72805278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) :-0.7378542E-04 (-0.1611293E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0707598 magnetization
Broyden mixing:
rms(total) = 0.27650E-03 rms(broyden)= 0.27586E-03
rms(prec ) = 0.37290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
7.5452 4.3764 2.5921 2.4954 1.8226 1.1140 1.1140 1.1233 1.1233 0.9790
0.9790 1.0533 1.0533 0.9284 0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3112.96178567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28811538
PAW double counting = 6021.47764919 -5960.07501411
entropy T*S EENTRO = 0.01658289
eigenvalues EBANDS = -567.29365136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72260098 eV
energy without entropy = -90.73918388 energy(sigma->0) = -90.72812861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1353472E-04 (-0.2573021E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0707759 magnetization
Broyden mixing:
rms(total) = 0.18943E-03 rms(broyden)= 0.18935E-03
rms(prec ) = 0.25728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
7.8197 4.6694 2.6289 2.6289 1.9064 1.9064 1.1171 1.1171 1.2430 1.2430
1.1543 1.1543 0.9203 0.9468 0.9468 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3112.95735174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28777146
PAW double counting = 6021.05486978 -5959.65218798
entropy T*S EENTRO = 0.01658159
eigenvalues EBANDS = -567.29780033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72261452 eV
energy without entropy = -90.73919611 energy(sigma->0) = -90.72814172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.2095336E-04 (-0.3996135E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0708106 magnetization
Broyden mixing:
rms(total) = 0.25690E-03 rms(broyden)= 0.25681E-03
rms(prec ) = 0.32771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.8992 4.9010 2.9176 2.7147 2.0724 1.7927 1.1239 1.1239 1.0899 1.0899
1.0964 1.0964 0.9225 0.9225 0.9225 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3112.95898122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28789622
PAW double counting = 6020.82991415 -5959.42730538
entropy T*S EENTRO = 0.01657909
eigenvalues EBANDS = -567.29624103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72263547 eV
energy without entropy = -90.73921457 energy(sigma->0) = -90.72816184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1304793E-05 (-0.5656164E-07)
number of electron 50.0000045 magnetization
augmentation part 2.0708106 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.19035150
-Hartree energ DENC = -3112.96117251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28806131
PAW double counting = 6020.98215345 -5959.57954997
entropy T*S EENTRO = 0.01657917
eigenvalues EBANDS = -567.29421092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72263678 eV
energy without entropy = -90.73921595 energy(sigma->0) = -90.72816317
--------------------------------------------------------------------------------------------------------
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 -79.6045 2 -79.6717 3 -79.6774 4 -79.8231 5 -92.9664
6 -93.0260 7 -93.2107 8 -93.2781 9 -39.5677 10 -39.5858
11 -39.7244 12 -39.6441 13 -39.8030 14 -39.7399 15 -40.5863
16 -39.6171 17 -39.6678 18 -40.7123
E-fermi : -5.7140 XC(G=0): -2.5707 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4027 2.00000
2 -23.8384 2.00000
3 -23.8090 2.00000
4 -23.2254 2.00000
5 -14.3346 2.00000
6 -13.0747 2.00000
7 -13.0446 2.00000
8 -11.0574 2.00000
9 -10.5540 2.00000
10 -10.0054 2.00000
11 -9.6420 2.00000
12 -9.3118 2.00000
13 -9.2662 2.00000
14 -8.9773 2.00000
15 -8.5797 2.00000
16 -8.4622 2.00000
17 -8.0609 2.00000
18 -7.6079 2.00000
19 -7.5271 2.00000
20 -7.1481 2.00000
21 -6.8524 2.00000
22 -6.6534 2.00000
23 -6.1992 2.00320
24 -6.1222 2.01396
25 -5.8751 1.98288
26 0.1436 0.00000
27 0.2752 0.00000
28 0.4535 0.00000
29 0.6665 0.00000
30 0.7163 0.00000
31 1.3232 0.00000
32 1.4174 0.00000
33 1.4999 0.00000
34 1.5528 0.00000
35 1.7470 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4031 2.00000
2 -23.8389 2.00000
3 -23.8095 2.00000
4 -23.2259 2.00000
5 -14.3348 2.00000
6 -13.0750 2.00000
7 -13.0450 2.00000
8 -11.0579 2.00000
9 -10.5533 2.00000
10 -10.0054 2.00000
11 -9.6433 2.00000
12 -9.3122 2.00000
13 -9.2671 2.00000
14 -8.9774 2.00000
15 -8.5802 2.00000
16 -8.4628 2.00000
17 -8.0614 2.00000
18 -7.6088 2.00000
19 -7.5279 2.00000
20 -7.1494 2.00000
21 -6.8538 2.00000
22 -6.6549 2.00000
23 -6.1957 2.00345
24 -6.1222 2.01396
25 -5.8814 1.99797
26 0.2336 0.00000
27 0.3757 0.00000
28 0.4812 0.00000
29 0.6346 0.00000
30 0.6711 0.00000
31 1.0030 0.00000
32 1.4350 0.00000
33 1.4838 0.00000
34 1.6538 0.00000
35 1.7524 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4030 2.00000
2 -23.8388 2.00000
3 -23.8096 2.00000
4 -23.2258 2.00000
5 -14.3339 2.00000
6 -13.0750 2.00000
7 -13.0476 2.00000
8 -11.0544 2.00000
9 -10.5364 2.00000
10 -10.0252 2.00000
11 -9.6556 2.00000
12 -9.3098 2.00000
13 -9.2815 2.00000
14 -8.9776 2.00000
15 -8.5356 2.00000
16 -8.4628 2.00000
17 -8.0806 2.00000
18 -7.5964 2.00000
19 -7.5260 2.00000
20 -7.1502 2.00000
21 -6.8527 2.00000
22 -6.6664 2.00000
23 -6.1983 2.00326
24 -6.1358 2.01107
25 -5.8692 1.96728
26 0.2416 0.00000
27 0.3472 0.00000
28 0.4411 0.00000
29 0.6102 0.00000
30 0.9651 0.00000
31 1.1603 0.00000
32 1.2956 0.00000
33 1.3916 0.00000
34 1.4872 0.00000
35 1.7461 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4030 2.00000
2 -23.8389 2.00000
3 -23.8096 2.00000
4 -23.2258 2.00000
5 -14.3349 2.00000
6 -13.0749 2.00000
7 -13.0449 2.00000
8 -11.0579 2.00000
9 -10.5540 2.00000
10 -10.0058 2.00000
11 -9.6423 2.00000
12 -9.3128 2.00000
13 -9.2667 2.00000
14 -8.9778 2.00000
15 -8.5803 2.00000
16 -8.4616 2.00000
17 -8.0622 2.00000
18 -7.6085 2.00000
19 -7.5279 2.00000
20 -7.1492 2.00000
21 -6.8514 2.00000
22 -6.6545 2.00000
23 -6.2007 2.00310
24 -6.1234 2.01370
25 -5.8770 1.98758
26 0.2210 0.00000
27 0.4109 0.00000
28 0.4449 0.00000
29 0.5710 0.00000
30 0.7631 0.00000
31 0.8814 0.00000
32 1.3653 0.00000
33 1.6054 0.00000
34 1.6799 0.00000
35 1.8226 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4030 2.00000
2 -23.8388 2.00000
3 -23.8095 2.00000
4 -23.2258 2.00000
5 -14.3339 2.00000
6 -13.0750 2.00000
7 -13.0478 2.00000
8 -11.0543 2.00000
9 -10.5355 2.00000
10 -10.0247 2.00000
11 -9.6566 2.00000
12 -9.3096 2.00000
13 -9.2818 2.00000
14 -8.9773 2.00000
15 -8.5355 2.00000
16 -8.4628 2.00000
17 -8.0806 2.00000
18 -7.5966 2.00000
19 -7.5261 2.00000
20 -7.1506 2.00000
21 -6.8534 2.00000
22 -6.6666 2.00000
23 -6.1942 2.00356
24 -6.1348 2.01126
25 -5.8750 1.98265
26 0.3421 0.00000
27 0.3976 0.00000
28 0.5111 0.00000
29 0.6618 0.00000
30 0.8997 0.00000
31 0.9500 0.00000
32 1.2792 0.00000
33 1.4139 0.00000
34 1.4637 0.00000
35 1.5687 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4029 2.00000
2 -23.8389 2.00000
3 -23.8096 2.00000
4 -23.2258 2.00000
5 -14.3340 2.00000
6 -13.0749 2.00000
7 -13.0477 2.00000
8 -11.0544 2.00000
9 -10.5362 2.00000
10 -10.0253 2.00000
11 -9.6555 2.00000
12 -9.3106 2.00000
13 -9.2813 2.00000
14 -8.9777 2.00000
15 -8.5356 2.00000
16 -8.4617 2.00000
17 -8.0812 2.00000
18 -7.5964 2.00000
19 -7.5260 2.00000
20 -7.1503 2.00000
21 -6.8511 2.00000
22 -6.6662 2.00000
23 -6.1991 2.00321
24 -6.1360 2.01103
25 -5.8703 1.97047
26 0.2594 0.00000
27 0.4071 0.00000
28 0.5491 0.00000
29 0.6311 0.00000
30 0.9080 0.00000
31 0.9902 0.00000
32 1.2290 0.00000
33 1.3814 0.00000
34 1.5275 0.00000
35 1.5985 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4030 2.00000
2 -23.8389 2.00000
3 -23.8094 2.00000
4 -23.2259 2.00000
5 -14.3349 2.00000
6 -13.0750 2.00000
7 -13.0450 2.00000
8 -11.0579 2.00000
9 -10.5530 2.00000
10 -10.0054 2.00000
11 -9.6433 2.00000
12 -9.3129 2.00000
13 -9.2670 2.00000
14 -8.9774 2.00000
15 -8.5802 2.00000
16 -8.4616 2.00000
17 -8.0621 2.00000
18 -7.6087 2.00000
19 -7.5281 2.00000
20 -7.1496 2.00000
21 -6.8522 2.00000
22 -6.6548 2.00000
23 -6.1967 2.00338
24 -6.1221 2.01398
25 -5.8826 2.00051
26 0.1956 0.00000
27 0.4483 0.00000
28 0.5504 0.00000
29 0.6309 0.00000
30 0.8283 0.00000
31 0.9627 0.00000
32 1.2487 0.00000
33 1.4039 0.00000
34 1.5742 0.00000
35 1.6939 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4025 2.00000
2 -23.8385 2.00000
3 -23.8092 2.00000
4 -23.2254 2.00000
5 -14.3338 2.00000
6 -13.0747 2.00000
7 -13.0475 2.00000
8 -11.0539 2.00000
9 -10.5350 2.00000
10 -10.0244 2.00000
11 -9.6562 2.00000
12 -9.3101 2.00000
13 -9.2814 2.00000
14 -8.9770 2.00000
15 -8.5352 2.00000
16 -8.4613 2.00000
17 -8.0807 2.00000
18 -7.5959 2.00000
19 -7.5256 2.00000
20 -7.1502 2.00000
21 -6.8515 2.00000
22 -6.6659 2.00000
23 -6.1948 2.00352
24 -6.1343 2.01136
25 -5.8754 1.98367
26 0.2617 0.00000
27 0.5080 0.00000
28 0.5722 0.00000
29 0.6434 0.00000
30 0.9956 0.00000
31 1.0897 0.00000
32 1.2081 0.00000
33 1.2984 0.00000
34 1.4473 0.00000
35 1.6188 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
13.665 -16.742 -0.045 -0.023 0.002 0.057 0.029 -0.003
-16.742 20.542 0.058 0.029 -0.003 -0.073 -0.037 0.003
-0.045 0.058 -10.231 0.011 -0.039 12.635 -0.015 0.052
-0.023 0.029 0.011 -10.234 0.061 -0.015 12.639 -0.081
0.002 -0.003 -0.039 0.061 -10.326 0.052 -0.081 12.762
0.057 -0.073 12.635 -0.015 0.052 -15.522 0.020 -0.069
0.029 -0.037 -0.015 12.639 -0.081 0.020 -15.527 0.109
-0.003 0.003 0.052 -0.081 12.762 -0.069 0.109 -15.693
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.163 0.077 -0.008 0.066 0.031 -0.003
0.580 0.143 0.147 0.073 -0.007 0.030 0.014 -0.002
0.163 0.147 2.284 -0.025 0.077 0.285 -0.016 0.053
0.077 0.073 -0.025 2.299 -0.125 -0.016 0.291 -0.084
-0.008 -0.007 0.077 -0.125 2.467 0.053 -0.084 0.413
0.066 0.030 0.285 -0.016 0.053 0.040 -0.005 0.015
0.031 0.014 -0.016 0.291 -0.084 -0.005 0.043 -0.024
-0.003 -0.002 0.053 -0.084 0.413 0.015 -0.024 0.077
------------------------ 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 48.75120 1271.28961 -173.85262 -75.47687 -32.22958 -746.46582
Hartree 772.90828 1717.59139 622.46213 -56.46707 -33.00727 -485.55082
E(xc) -205.09387 -204.43689 -205.17921 -0.14460 -0.12717 -0.59178
Local -1402.52938 -3549.96852 -1032.51124 130.18830 64.34103 1209.96585
n-local 14.43363 14.15019 15.82962 0.99247 1.77220 -1.21808
augment 7.71369 7.16531 7.74239 -0.04679 -0.19819 0.83212
Kinetic 754.46208 739.06813 755.01506 -0.29273 -0.26215 24.74105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8212996 2.3922753 -2.9608066 -1.2473000 0.2888638 1.7125230
in kB -2.9180450 3.8328492 -4.7437372 -1.9983957 0.4628110 2.7437655
external PRESSURE = -1.2763110 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.203E+03 0.699E+02 0.366E+02 -.221E+03 -.792E+02 -.947E+00 0.183E+02 0.934E+01 0.151E-03 0.116E-03 0.285E-03
-.109E+03 -.396E+02 0.176E+03 0.108E+03 0.397E+02 -.195E+03 0.191E+01 -.641E+00 0.195E+02 0.186E-03 0.380E-03 0.115E-03
0.632E+02 0.655E+02 -.192E+03 -.560E+02 -.697E+02 0.210E+03 -.725E+01 0.458E+01 -.172E+02 -.144E-04 -.715E-04 0.640E-03
0.952E+02 -.154E+03 0.274E+01 -.106E+03 0.163E+03 -.102E+02 0.105E+02 -.876E+01 0.735E+01 0.586E-03 -.653E-04 0.393E-03
0.121E+03 0.148E+03 -.114E+02 -.124E+03 -.149E+03 0.119E+02 0.243E+01 0.826E+00 -.817E+00 -.233E-03 0.634E-03 0.800E-03
-.179E+03 0.725E+02 0.420E+02 0.181E+03 -.735E+02 -.411E+02 -.293E+01 0.113E+01 -.848E+00 0.225E-03 0.204E-03 -.484E-04
0.111E+03 -.901E+02 -.139E+03 -.113E+03 0.894E+02 0.143E+03 0.223E+01 0.300E+00 -.409E+01 -.522E-04 -.116E-02 0.747E-03
-.742E+02 -.159E+03 0.550E+02 0.796E+02 0.160E+03 -.564E+02 -.539E+01 -.130E+01 0.144E+01 0.667E-03 0.660E-04 -.353E-03
0.110E+02 0.426E+02 -.295E+02 -.110E+02 -.453E+02 0.315E+02 0.512E-01 0.258E+01 -.194E+01 -.271E-04 0.317E-04 0.256E-04
0.469E+02 0.154E+02 0.270E+02 -.494E+02 -.153E+02 -.290E+02 0.248E+01 -.728E-01 0.197E+01 -.576E-05 0.486E-05 0.670E-04
-.331E+02 0.252E+02 0.377E+02 0.346E+02 -.267E+02 -.404E+02 -.145E+01 0.157E+01 0.248E+01 0.312E-04 -.139E-04 -.276E-04
-.468E+02 0.563E+01 -.291E+02 0.491E+02 -.533E+01 0.318E+02 -.207E+01 -.308E+00 -.243E+01 0.104E-04 0.172E-04 0.116E-04
0.511E+02 -.116E+02 -.157E+02 -.546E+02 0.120E+02 0.155E+02 0.321E+01 -.139E+00 -.346E+00 0.185E-04 -.677E-04 0.901E-04
-.387E+01 -.211E+02 -.502E+02 0.527E+01 0.223E+02 0.531E+02 -.998E+00 -.941E+00 -.295E+01 -.163E-04 -.670E-04 0.257E-05
0.973E+01 -.268E+02 0.327E+02 -.902E+01 0.287E+02 -.382E+02 -.735E+00 -.142E+01 0.503E+01 0.323E-04 0.531E-04 0.426E-04
-.690E+01 -.313E+02 0.441E+02 0.646E+01 0.327E+02 -.464E+02 -.161E+00 -.136E+01 0.277E+01 0.483E-04 0.152E-04 0.383E-05
-.398E+02 -.330E+02 -.200E+02 0.419E+02 0.344E+02 0.219E+02 -.208E+01 -.152E+01 -.183E+01 -.125E-04 -.102E-04 -.322E-04
0.186E+02 -.256E+02 -.118E+02 -.197E+02 0.244E+02 0.172E+02 0.928E+00 0.141E+01 -.506E+01 0.348E-04 0.134E-03 -.453E-04
-----------------------------------------------------------------------------------------------
0.319E+00 -.143E+02 -.123E+02 0.533E-13 -.853E-13 -.178E-13 -.312E+00 0.143E+02 0.123E+02 0.163E-02 0.201E-03 0.272E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69823 2.23664 4.83155 -0.072165 -0.325446 0.033192
5.46276 4.63696 3.99515 0.427842 -0.471059 -0.073936
3.32816 3.59012 6.68515 -0.038691 0.417478 0.612608
3.65212 5.89891 5.47950 -0.041066 0.114445 -0.085586
3.32862 2.28815 5.73129 -0.038026 -0.662881 -0.320274
5.98942 3.13957 4.40900 -0.030053 0.070604 0.045556
2.95546 5.18494 6.78684 0.208454 -0.473847 0.012664
5.00343 6.10779 4.52248 0.092470 0.156418 -0.020857
3.30200 1.09965 6.61096 -0.011701 -0.158094 0.020360
2.16346 2.32679 4.81053 -0.075457 -0.017077 -0.069712
6.64099 2.45026 3.28063 0.040236 0.055916 -0.254572
6.93670 3.28230 5.53376 0.139369 -0.013837 0.244217
1.48419 5.27940 6.88802 -0.224449 0.273379 -0.499310
3.44392 5.64134 8.10249 0.405461 0.288061 0.007077
3.41810 8.06986 4.17830 -0.024066 0.537383 -0.535828
5.00139 6.81210 3.19128 -0.609180 0.070973 0.449140
5.98769 6.80573 5.39391 0.094020 -0.108999 0.063876
3.30422 7.87465 4.87975 -0.242997 0.246580 0.371386
-----------------------------------------------------------------------------------
total drift: 0.008882 0.018035 0.016622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7226367773 eV
energy without entropy= -90.7392159496 energy(sigma->0) = -90.72816317
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.980 0.005 4.223
2 1.237 2.981 0.005 4.224
3 1.237 2.990 0.005 4.232
4 1.233 2.973 0.004 4.210
5 0.675 0.978 0.323 1.976
6 0.675 0.973 0.315 1.963
7 0.671 0.963 0.308 1.943
8 0.670 0.942 0.301 1.913
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.162 0.001 0.000 0.163
16 0.150 0.001 0.000 0.150
17 0.152 0.001 0.000 0.153
18 0.160 0.002 0.000 0.161
--------------------------------------------------
tot 9.18 15.79 1.27 26.24
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): 160.973
User time (sec): 160.129
System time (sec): 0.844
Elapsed time (sec): 161.140
Maximum memory used (kb): 893332.
Average memory used (kb): N/A
Minor page faults: 151331
Major page faults: 0
Voluntary context switches: 2823