iterations/neb0_image07_iter92_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 00:46:06
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 0.471 0.221 0.490- 5 1.65 6 1.65
2 0.556 0.464 0.403- 6 1.64 8 1.64
3 0.327 0.353 0.680- 7 1.65 5 1.65
4 0.370 0.586 0.547- 7 1.65 8 1.66
5 0.331 0.223 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.600 0.313 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.678- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.453- 16 1.49 17 1.50 2 1.64 4 1.66
9 0.327 0.100 0.662- 5 1.49
10 0.216 0.231 0.482- 5 1.50
11 0.660 0.256 0.322- 6 1.48
12 0.694 0.321 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.569 0.804- 7 1.48
15 0.352 0.821 0.426- 18 0.76
16 0.483 0.683 0.324- 8 1.49
17 0.606 0.683 0.536- 8 1.50
18 0.309 0.779 0.472- 15 0.76
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)
0.470575680 0.221200840 0.489927390
0.556236870 0.464322690 0.402885550
0.326926500 0.353251510 0.679904210
0.369661500 0.586160460 0.547149270
0.331283880 0.223455530 0.577706710
0.600118260 0.312538370 0.445070340
0.298378170 0.515608240 0.677897500
0.503815340 0.610909900 0.453173250
0.326845860 0.100320870 0.661820460
0.215855290 0.230944830 0.482478470
0.659800070 0.255894180 0.322129020
0.693820050 0.320952180 0.560315260
0.152190920 0.541069950 0.668075530
0.354899720 0.569236030 0.804223650
0.351999740 0.821352320 0.426438050
0.483306140 0.682715330 0.324357020
0.605825240 0.683279410 0.535666080
0.308546910 0.779305310 0.471840180
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)
0.47057568 0.22120084 0.48992739
0.55623687 0.46432269 0.40288555
0.32692650 0.35325151 0.67990421
0.36966150 0.58616046 0.54714927
0.33128388 0.22345553 0.57770671
0.60011826 0.31253837 0.44507034
0.29837817 0.51560824 0.67789750
0.50381534 0.61090990 0.45317325
0.32684586 0.10032087 0.66182046
0.21585529 0.23094483 0.48247847
0.65980007 0.25589418 0.32212902
0.69382005 0.32095218 0.56031526
0.15219092 0.54106995 0.66807553
0.35489972 0.56923603 0.80422365
0.35199974 0.82135232 0.42643805
0.48330614 0.68271533 0.32435702
0.60582524 0.68327941 0.53566608
0.30854691 0.77930531 0.47184018
position of ions in cartesian coordinates (Angst):
4.70575680 2.21200840 4.89927390
5.56236870 4.64322690 4.02885550
3.26926500 3.53251510 6.79904210
3.69661500 5.86160460 5.47149270
3.31283880 2.23455530 5.77706710
6.00118260 3.12538370 4.45070340
2.98378170 5.15608240 6.77897500
5.03815340 6.10909900 4.53173250
3.26845860 1.00320870 6.61820460
2.15855290 2.30944830 4.82478470
6.59800070 2.55894180 3.22129020
6.93820050 3.20952180 5.60315260
1.52190920 5.41069950 6.68075530
3.54899720 5.69236030 8.04223650
3.51999740 8.21352320 4.26438050
4.83306140 6.82715330 3.24357020
6.05825240 6.83279410 5.35666080
3.08546910 7.79305310 4.71840180
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1343
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3764246E+03 (-0.1427445E+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 = 1105.51872652
-Hartree energ DENC = -2896.90331897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29226000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00254942
eigenvalues EBANDS = -265.20534946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.42458666 eV
energy without entropy = 376.42713609 energy(sigma->0) = 376.42543647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3730281E+03 (-0.3610328E+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 = 1105.51872652
-Hartree energ DENC = -2896.90331897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29226000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00637103
eigenvalues EBANDS = -638.24237864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.39647794 eV
energy without entropy = 3.39010691 energy(sigma->0) = 3.39435426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9972132E+02 (-0.9939079E+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 = 1105.51872652
-Hartree energ DENC = -2896.90331897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29226000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01512870
eigenvalues EBANDS = -737.97246027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.32484603 eV
energy without entropy = -96.33997473 energy(sigma->0) = -96.32988893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4534899E+01 (-0.4524171E+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 = 1105.51872652
-Hartree energ DENC = -2896.90331897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29226000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02020675
eigenvalues EBANDS = -742.51243732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.85974503 eV
energy without entropy = -100.87995178 energy(sigma->0) = -100.86648061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9115602E-01 (-0.9111814E-01)
number of electron 50.0000061 magnetization
augmentation part 2.6957359 magnetization
Broyden mixing:
rms(total) = 0.22607E+01 rms(broyden)= 0.22598E+01
rms(prec ) = 0.27629E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -2896.90331897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29226000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01983687
eigenvalues EBANDS = -742.60322347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95090105 eV
energy without entropy = -100.97073792 energy(sigma->0) = -100.95751334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8587567E+01 (-0.3070568E+01)
number of electron 50.0000052 magnetization
augmentation part 2.1278183 magnetization
Broyden mixing:
rms(total) = 0.11836E+01 rms(broyden)= 0.11833E+01
rms(prec ) = 0.13158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -2998.57522349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05500302
PAW double counting = 3145.77061587 -3084.14973120
entropy T*S EENTRO = 0.01918369
eigenvalues EBANDS = -637.63705931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36333370 eV
energy without entropy = -92.38251739 energy(sigma->0) = -92.36972827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8570800E+00 (-0.1662327E+00)
number of electron 50.0000051 magnetization
augmentation part 2.0413528 magnetization
Broyden mixing:
rms(total) = 0.48066E+00 rms(broyden)= 0.48059E+00
rms(prec ) = 0.58549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1143 1.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3025.02089856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19740859
PAW double counting = 4843.86151146 -4782.36096605
entropy T*S EENTRO = 0.01648487
eigenvalues EBANDS = -612.35367175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50625371 eV
energy without entropy = -91.52273858 energy(sigma->0) = -91.51174867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3805623E+00 (-0.5626615E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0610674 magnetization
Broyden mixing:
rms(total) = 0.16241E+00 rms(broyden)= 0.16240E+00
rms(prec ) = 0.22257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1847 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3040.82320470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48782157
PAW double counting = 5604.49378463 -5543.00129138
entropy T*S EENTRO = 0.01477601
eigenvalues EBANDS = -597.45145524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12569139 eV
energy without entropy = -91.14046740 energy(sigma->0) = -91.13061673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8393458E-01 (-0.1317236E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0626433 magnetization
Broyden mixing:
rms(total) = 0.42552E-01 rms(broyden)= 0.42531E-01
rms(prec ) = 0.86402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
2.4650 1.0935 1.0935 1.7073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3056.77412026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48393080
PAW double counting = 5900.40982163 -5838.97150358
entropy T*S EENTRO = 0.01466008
eigenvalues EBANDS = -582.35842319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04175681 eV
energy without entropy = -91.05641689 energy(sigma->0) = -91.04664351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9427135E-02 (-0.4679805E-02)
number of electron 50.0000051 magnetization
augmentation part 2.0522281 magnetization
Broyden mixing:
rms(total) = 0.30597E-01 rms(broyden)= 0.30585E-01
rms(prec ) = 0.53352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
2.4615 2.4615 0.9350 1.1402 1.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3067.04343376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88818048
PAW double counting = 5915.65759627 -5854.23329849
entropy T*S EENTRO = 0.01483645
eigenvalues EBANDS = -572.47008835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03232968 eV
energy without entropy = -91.04716613 energy(sigma->0) = -91.03727516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4568604E-02 (-0.1182437E-02)
number of electron 50.0000051 magnetization
augmentation part 2.0589120 magnetization
Broyden mixing:
rms(total) = 0.13706E-01 rms(broyden)= 0.13699E-01
rms(prec ) = 0.29567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.7990 2.1468 1.7572 0.9339 1.1428 1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3068.17948651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79075841
PAW double counting = 5830.17514470 -5768.70512690
entropy T*S EENTRO = 0.01471729
eigenvalues EBANDS = -571.28678298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03689828 eV
energy without entropy = -91.05161557 energy(sigma->0) = -91.04180404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3232855E-02 (-0.3623083E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0611085 magnetization
Broyden mixing:
rms(total) = 0.14564E-01 rms(broyden)= 0.14563E-01
rms(prec ) = 0.22484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
3.4566 2.6540 1.8297 1.0173 1.0173 1.1357 1.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3070.95587785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87163674
PAW double counting = 5842.96541154 -5781.48755643
entropy T*S EENTRO = 0.01469755
eigenvalues EBANDS = -568.60232040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04013114 eV
energy without entropy = -91.05482869 energy(sigma->0) = -91.04503032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3689647E-02 (-0.2641208E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0567631 magnetization
Broyden mixing:
rms(total) = 0.54856E-02 rms(broyden)= 0.54787E-02
rms(prec ) = 0.99024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
4.2744 2.5452 2.2347 1.1266 1.1266 1.0283 1.0283 1.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3072.67402236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89860242
PAW double counting = 5848.81665465 -5787.34399765
entropy T*S EENTRO = 0.01475197
eigenvalues EBANDS = -566.90968753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04382078 eV
energy without entropy = -91.05857275 energy(sigma->0) = -91.04873811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2550377E-02 (-0.5894631E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0560825 magnetization
Broyden mixing:
rms(total) = 0.57015E-02 rms(broyden)= 0.57006E-02
rms(prec ) = 0.80348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8977
5.3002 2.6290 2.4398 1.5446 0.9170 1.0853 1.0853 1.0391 1.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.46946025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92075981
PAW double counting = 5859.71661777 -5798.24537817
entropy T*S EENTRO = 0.01474681
eigenvalues EBANDS = -566.13753484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04637116 eV
energy without entropy = -91.06111797 energy(sigma->0) = -91.05128677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2601833E-02 (-0.3186498E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0566056 magnetization
Broyden mixing:
rms(total) = 0.31670E-02 rms(broyden)= 0.31666E-02
rms(prec ) = 0.44661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9847
6.3301 2.7897 2.4269 2.0557 1.1017 1.1017 0.9472 0.9472 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.64896385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91654652
PAW double counting = 5856.01218458 -5794.54174400
entropy T*S EENTRO = 0.01474579
eigenvalues EBANDS = -565.95561974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04897299 eV
energy without entropy = -91.06371878 energy(sigma->0) = -91.05388826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9945999E-03 (-0.3157990E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0581549 magnetization
Broyden mixing:
rms(total) = 0.25557E-02 rms(broyden)= 0.25538E-02
rms(prec ) = 0.33811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0521
6.7522 3.3259 2.6032 2.0113 1.4836 1.1335 1.1335 1.1440 1.1440 0.9209
0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.44498339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89972252
PAW double counting = 5848.90228836 -5787.42884366
entropy T*S EENTRO = 0.01473415
eigenvalues EBANDS = -566.14676330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04996759 eV
energy without entropy = -91.06470174 energy(sigma->0) = -91.05487898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5772837E-03 (-0.1061576E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0576410 magnetization
Broyden mixing:
rms(total) = 0.10579E-02 rms(broyden)= 0.10569E-02
rms(prec ) = 0.13711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0317
7.1530 3.6112 2.6289 2.1528 1.8058 1.1047 1.1047 1.1092 1.1092 0.9177
0.9177 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.48950317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90219324
PAW double counting = 5852.01668253 -5790.54415782
entropy T*S EENTRO = 0.01473193
eigenvalues EBANDS = -566.10436930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05054488 eV
energy without entropy = -91.06527680 energy(sigma->0) = -91.05545552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1333708E-03 (-0.1970760E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0575219 magnetization
Broyden mixing:
rms(total) = 0.70894E-03 rms(broyden)= 0.70883E-03
rms(prec ) = 0.93290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0913
7.5389 4.0958 2.6050 2.4341 1.9620 1.1494 1.1494 1.1696 1.1696 1.0282
1.0282 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.47568314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90187994
PAW double counting = 5852.48773703 -5791.01523810
entropy T*S EENTRO = 0.01473639
eigenvalues EBANDS = -566.11798809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05067825 eV
energy without entropy = -91.06541464 energy(sigma->0) = -91.05559038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.9937000E-04 (-0.2472436E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0573184 magnetization
Broyden mixing:
rms(total) = 0.45312E-03 rms(broyden)= 0.45243E-03
rms(prec ) = 0.60803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0166
7.6301 4.2491 2.6056 2.6056 1.8272 1.1499 1.1499 1.3348 1.1682 1.1682
0.9238 0.9238 0.8990 0.5965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.46400920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90176518
PAW double counting = 5852.68569659 -5791.21348711
entropy T*S EENTRO = 0.01474431
eigenvalues EBANDS = -566.12936509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05077762 eV
energy without entropy = -91.06552193 energy(sigma->0) = -91.05569239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1676467E-04 (-0.5041867E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0574027 magnetization
Broyden mixing:
rms(total) = 0.45708E-03 rms(broyden)= 0.45701E-03
rms(prec ) = 0.58390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9803
7.7355 4.5134 2.6180 2.6180 1.6666 1.6666 0.9584 0.9584 1.1158 1.1158
1.0436 1.0436 0.9391 0.9391 0.7724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.44463811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90052930
PAW double counting = 5852.30818310 -5790.83570628
entropy T*S EENTRO = 0.01474081
eigenvalues EBANDS = -566.14778092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05079438 eV
energy without entropy = -91.06553519 energy(sigma->0) = -91.05570799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1031529E-04 (-0.2221792E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0574721 magnetization
Broyden mixing:
rms(total) = 0.22442E-03 rms(broyden)= 0.22427E-03
rms(prec ) = 0.28638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0140
7.8690 4.7757 2.7395 2.7395 1.9784 1.9784 1.0403 1.0403 1.0582 1.0582
1.1118 1.1118 0.9349 0.9349 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.44263104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90036912
PAW double counting = 5852.35431541 -5790.88176737
entropy T*S EENTRO = 0.01473720
eigenvalues EBANDS = -566.14970573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05080470 eV
energy without entropy = -91.06554190 energy(sigma->0) = -91.05571710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1185527E-04 (-0.2464276E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0574574 magnetization
Broyden mixing:
rms(total) = 0.10535E-03 rms(broyden)= 0.10516E-03
rms(prec ) = 0.12762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0078
7.9434 5.0141 2.9196 2.7253 2.2303 1.9954 1.0513 1.0513 1.1258 1.1258
1.1538 1.1538 0.9905 0.9905 0.9460 0.9460 0.7693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.45167834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90090873
PAW double counting = 5852.61871183 -5791.14628902
entropy T*S EENTRO = 0.01473643
eigenvalues EBANDS = -566.14108389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05081655 eV
energy without entropy = -91.06555298 energy(sigma->0) = -91.05572870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1699392E-05 (-0.5236946E-07)
number of electron 50.0000051 magnetization
augmentation part 2.0574574 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.51872652
-Hartree energ DENC = -3073.45397757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90106245
PAW double counting = 5852.58385892 -5791.11144859
entropy T*S EENTRO = 0.01473689
eigenvalues EBANDS = -566.13892807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05081825 eV
energy without entropy = -91.06555514 energy(sigma->0) = -91.05573055
--------------------------------------------------------------------------------------------------------
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 -79.6838 2 -79.6394 3 -79.7169 4 -79.7526 5 -93.1678
6 -93.0794 7 -93.1950 8 -93.1869 9 -39.6693 10 -39.6359
11 -39.6826 12 -39.6551 13 -39.7298 14 -39.7258 15 -40.3633
16 -39.6633 17 -39.6632 18 -40.4509
E-fermi : -5.7256 XC(G=0): -2.5818 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3126 2.00000
2 -23.7911 2.00000
3 -23.7662 2.00000
4 -23.2244 2.00000
5 -14.2719 2.00000
6 -13.0676 2.00000
7 -12.9966 2.00000
8 -11.0418 2.00000
9 -10.4393 2.00000
10 -9.8872 2.00000
11 -9.5687 2.00000
12 -9.2611 2.00000
13 -9.1393 2.00000
14 -8.9208 2.00000
15 -8.5575 2.00000
16 -8.4759 2.00000
17 -8.0142 2.00000
18 -7.6347 2.00000
19 -7.5946 2.00000
20 -7.1430 2.00000
21 -6.9436 2.00000
22 -6.7274 2.00000
23 -6.1977 2.00422
24 -6.1881 2.00513
25 -5.8895 1.98981
26 0.1565 0.00000
27 0.3280 0.00000
28 0.4386 0.00000
29 0.6055 0.00000
30 0.8046 0.00000
31 1.3128 0.00000
32 1.4370 0.00000
33 1.4781 0.00000
34 1.5722 0.00000
35 1.7198 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7917 2.00000
3 -23.7666 2.00000
4 -23.2250 2.00000
5 -14.2721 2.00000
6 -13.0680 2.00000
7 -12.9968 2.00000
8 -11.0424 2.00000
9 -10.4384 2.00000
10 -9.8875 2.00000
11 -9.5699 2.00000
12 -9.2616 2.00000
13 -9.1405 2.00000
14 -8.9209 2.00000
15 -8.5576 2.00000
16 -8.4769 2.00000
17 -8.0146 2.00000
18 -7.6355 2.00000
19 -7.5957 2.00000
20 -7.1440 2.00000
21 -6.9446 2.00000
22 -6.7287 2.00000
23 -6.1961 2.00436
24 -6.1871 2.00523
25 -5.8956 2.00359
26 0.2597 0.00000
27 0.3774 0.00000
28 0.4699 0.00000
29 0.6531 0.00000
30 0.7849 0.00000
31 0.9576 0.00000
32 1.3675 0.00000
33 1.5336 0.00000
34 1.5796 0.00000
35 1.7275 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7916 2.00000
3 -23.7667 2.00000
4 -23.2249 2.00000
5 -14.2713 2.00000
6 -13.0704 2.00000
7 -12.9970 2.00000
8 -11.0398 2.00000
9 -10.4180 2.00000
10 -9.9060 2.00000
11 -9.5835 2.00000
12 -9.2863 2.00000
13 -9.1388 2.00000
14 -8.9177 2.00000
15 -8.5116 2.00000
16 -8.4681 2.00000
17 -8.0386 2.00000
18 -7.6224 2.00000
19 -7.5952 2.00000
20 -7.1478 2.00000
21 -6.9385 2.00000
22 -6.7438 2.00000
23 -6.2081 2.00339
24 -6.1883 2.00511
25 -5.8839 1.97577
26 0.2267 0.00000
27 0.4226 0.00000
28 0.4835 0.00000
29 0.6129 0.00000
30 0.8889 0.00000
31 1.1747 0.00000
32 1.2680 0.00000
33 1.5010 0.00000
34 1.5670 0.00000
35 1.6962 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3130 2.00000
2 -23.7917 2.00000
3 -23.7667 2.00000
4 -23.2249 2.00000
5 -14.2721 2.00000
6 -13.0679 2.00000
7 -12.9968 2.00000
8 -11.0423 2.00000
9 -10.4393 2.00000
10 -9.8877 2.00000
11 -9.5691 2.00000
12 -9.2616 2.00000
13 -9.1403 2.00000
14 -8.9212 2.00000
15 -8.5580 2.00000
16 -8.4753 2.00000
17 -8.0154 2.00000
18 -7.6353 2.00000
19 -7.5956 2.00000
20 -7.1443 2.00000
21 -6.9425 2.00000
22 -6.7285 2.00000
23 -6.1981 2.00419
24 -6.1903 2.00491
25 -5.8915 1.99436
26 0.2391 0.00000
27 0.3984 0.00000
28 0.5328 0.00000
29 0.5858 0.00000
30 0.7695 0.00000
31 0.8719 0.00000
32 1.3415 0.00000
33 1.5323 0.00000
34 1.6585 0.00000
35 1.7827 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7917 2.00000
3 -23.7666 2.00000
4 -23.2249 2.00000
5 -14.2712 2.00000
6 -13.0706 2.00000
7 -12.9970 2.00000
8 -11.0397 2.00000
9 -10.4168 2.00000
10 -9.9057 2.00000
11 -9.5843 2.00000
12 -9.2862 2.00000
13 -9.1394 2.00000
14 -8.9174 2.00000
15 -8.5108 2.00000
16 -8.4690 2.00000
17 -8.0385 2.00000
18 -7.6225 2.00000
19 -7.5953 2.00000
20 -7.1478 2.00000
21 -6.9389 2.00000
22 -6.7439 2.00000
23 -6.2072 2.00346
24 -6.1852 2.00544
25 -5.8894 1.98952
26 0.2993 0.00000
27 0.5190 0.00000
28 0.5591 0.00000
29 0.6542 0.00000
30 0.8942 0.00000
31 0.9469 0.00000
32 1.2748 0.00000
33 1.4297 0.00000
34 1.4490 0.00000
35 1.6046 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.7918 2.00000
3 -23.7667 2.00000
4 -23.2248 2.00000
5 -14.2713 2.00000
6 -13.0704 2.00000
7 -12.9969 2.00000
8 -11.0399 2.00000
9 -10.4177 2.00000
10 -9.9061 2.00000
11 -9.5834 2.00000
12 -9.2863 2.00000
13 -9.1394 2.00000
14 -8.9179 2.00000
15 -8.5115 2.00000
16 -8.4672 2.00000
17 -8.0393 2.00000
18 -7.6224 2.00000
19 -7.5951 2.00000
20 -7.1478 2.00000
21 -6.9368 2.00000
22 -6.7437 2.00000
23 -6.2081 2.00339
24 -6.1893 2.00501
25 -5.8850 1.97856
26 0.3102 0.00000
27 0.4121 0.00000
28 0.5550 0.00000
29 0.6607 0.00000
30 0.9363 0.00000
31 0.9761 0.00000
32 1.2234 0.00000
33 1.3740 0.00000
34 1.5727 0.00000
35 1.6655 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3129 2.00000
2 -23.7915 2.00000
3 -23.7667 2.00000
4 -23.2250 2.00000
5 -14.2721 2.00000
6 -13.0680 2.00000
7 -12.9968 2.00000
8 -11.0424 2.00000
9 -10.4381 2.00000
10 -9.8875 2.00000
11 -9.5698 2.00000
12 -9.2616 2.00000
13 -9.1411 2.00000
14 -8.9209 2.00000
15 -8.5575 2.00000
16 -8.4756 2.00000
17 -8.0152 2.00000
18 -7.6355 2.00000
19 -7.5959 2.00000
20 -7.1444 2.00000
21 -6.9430 2.00000
22 -6.7286 2.00000
23 -6.1957 2.00440
24 -6.1883 2.00511
25 -5.8967 2.00579
26 0.2428 0.00000
27 0.4148 0.00000
28 0.5637 0.00000
29 0.6942 0.00000
30 0.8493 0.00000
31 1.0137 0.00000
32 1.2279 0.00000
33 1.3639 0.00000
34 1.5347 0.00000
35 1.6124 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3124 2.00000
2 -23.7913 2.00000
3 -23.7663 2.00000
4 -23.2245 2.00000
5 -14.2711 2.00000
6 -13.0704 2.00000
7 -12.9967 2.00000
8 -11.0393 2.00000
9 -10.4163 2.00000
10 -9.9054 2.00000
11 -9.5839 2.00000
12 -9.2858 2.00000
13 -9.1398 2.00000
14 -8.9172 2.00000
15 -8.5104 2.00000
16 -8.4676 2.00000
17 -8.0386 2.00000
18 -7.6219 2.00000
19 -7.5948 2.00000
20 -7.1474 2.00000
21 -6.9370 2.00000
22 -6.7433 2.00000
23 -6.2067 2.00349
24 -6.1858 2.00538
25 -5.8897 1.99036
26 0.3199 0.00000
27 0.4975 0.00000
28 0.5724 0.00000
29 0.6911 0.00000
30 0.9927 0.00000
31 1.1459 0.00000
32 1.2234 0.00000
33 1.2974 0.00000
34 1.5123 0.00000
35 1.5602 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
13.679 -16.760 -0.044 -0.020 0.005 0.055 0.026 -0.006
-16.760 20.566 0.056 0.026 -0.006 -0.070 -0.033 0.008
-0.044 0.056 -10.251 0.012 -0.038 12.664 -0.016 0.051
-0.020 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.005 -0.006 -0.038 0.062 -10.343 0.051 -0.083 12.786
0.055 -0.070 12.664 -0.016 0.051 -15.563 0.021 -0.069
0.026 -0.033 -0.016 12.663 -0.083 0.021 -15.562 0.111
-0.006 0.008 0.051 -0.083 12.786 -0.069 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.004 0.570 0.153 0.070 -0.017 0.062 0.029 -0.007
0.570 0.139 0.143 0.066 -0.015 0.029 0.013 -0.003
0.153 0.143 2.266 -0.029 0.076 0.282 -0.017 0.053
0.070 0.066 -0.029 2.287 -0.116 -0.017 0.286 -0.084
-0.017 -0.015 0.076 -0.116 2.452 0.053 -0.084 0.408
0.062 0.029 0.282 -0.017 0.053 0.039 -0.005 0.015
0.029 0.013 -0.017 0.286 -0.084 -0.005 0.042 -0.023
-0.007 -0.003 0.053 -0.084 0.408 0.015 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 66.12628 1246.11294 -206.72263 -57.71100 -66.76498 -730.99240
Hartree 782.20948 1691.49066 599.75499 -50.41536 -45.92359 -475.17609
E(xc) -204.56813 -203.95696 -204.83678 -0.04324 -0.12530 -0.66206
Local -1426.97710 -3496.60545 -981.34516 109.84167 109.44955 1181.61361
n-local 13.90611 14.34714 16.18306 0.36739 0.23445 0.44415
augment 7.70506 6.92959 7.77035 -0.09778 0.06790 0.78129
Kinetic 751.16090 733.20098 757.38273 -3.71487 3.36916 24.56536
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9043424 -0.9480451 -4.2803927 -1.7731881 0.3071836 0.5738514
in kB -4.6532716 -1.5189363 -6.8579482 -2.8409617 0.4921626 0.9194117
external PRESSURE = -4.3433854 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
-----------------------------------------------------------------------------------------------
-.374E+02 0.194E+03 0.648E+02 0.394E+02 -.212E+03 -.731E+02 -.192E+01 0.180E+02 0.833E+01 -.369E-04 -.211E-03 0.977E-05
-.118E+03 -.406E+02 0.167E+03 0.120E+03 0.417E+02 -.187E+03 -.145E+01 -.113E+01 0.194E+02 0.792E-05 0.115E-03 0.139E-03
0.703E+02 0.671E+02 -.195E+03 -.656E+02 -.737E+02 0.215E+03 -.475E+01 0.653E+01 -.203E+02 -.203E-03 0.165E-03 -.370E-03
0.912E+02 -.145E+03 0.344E+01 -.103E+03 0.154E+03 -.105E+02 0.117E+02 -.847E+01 0.700E+01 0.448E-04 0.229E-03 0.164E-03
0.118E+03 0.140E+03 -.109E+02 -.121E+03 -.142E+03 0.106E+02 0.259E+01 0.206E+01 0.288E+00 0.132E-03 -.394E-03 -.374E-03
-.169E+03 0.786E+02 0.380E+02 0.173E+03 -.786E+02 -.382E+02 -.340E+01 -.102E+00 0.205E+00 -.137E-03 -.182E-03 0.307E-04
0.107E+03 -.860E+02 -.135E+03 -.109E+03 0.873E+02 0.138E+03 0.196E+01 -.135E+01 -.285E+01 0.187E-05 0.568E-03 -.131E-03
-.759E+02 -.158E+03 0.555E+02 0.792E+02 0.159E+03 -.572E+02 -.323E+01 -.181E+01 0.172E+01 -.221E-03 0.638E-04 0.137E-03
0.113E+02 0.420E+02 -.276E+02 -.114E+02 -.445E+02 0.293E+02 0.913E-01 0.262E+01 -.179E+01 -.654E-05 -.457E-04 -.284E-04
0.456E+02 0.142E+02 0.276E+02 -.479E+02 -.141E+02 -.295E+02 0.239E+01 -.144E+00 0.198E+01 0.138E-04 -.247E-04 0.653E-05
-.313E+02 0.234E+02 0.404E+02 0.327E+02 -.249E+02 -.431E+02 -.130E+01 0.119E+01 0.273E+01 0.184E-05 -.287E-04 -.119E-04
-.458E+02 0.702E+01 -.297E+02 0.478E+02 -.691E+01 0.322E+02 -.198E+01 -.189E+00 -.245E+01 0.805E-05 -.800E-05 0.102E-04
0.514E+02 -.149E+02 -.105E+02 -.545E+02 0.155E+02 0.103E+02 0.313E+01 -.543E+00 0.201E+00 0.936E-05 0.225E-04 0.238E-04
-.608E+01 -.230E+02 -.492E+02 0.734E+01 0.242E+02 0.519E+02 -.122E+01 -.114E+01 -.274E+01 -.791E-05 0.494E-04 -.188E-05
-.347E+00 -.305E+02 0.234E+02 0.288E+01 0.336E+02 -.263E+02 -.282E+01 -.280E+01 0.303E+01 0.277E-05 -.375E-05 0.397E-04
-.183E+01 -.308E+02 0.446E+02 0.122E+01 0.323E+02 -.472E+02 0.364E+00 -.150E+01 0.280E+01 -.138E-05 0.283E-04 0.595E-05
-.392E+02 -.331E+02 -.185E+02 0.412E+02 0.345E+02 0.202E+02 -.211E+01 -.152E+01 -.169E+01 -.399E-04 0.112E-04 -.162E-05
0.299E+02 -.167E+02 -.185E+01 -.328E+02 0.143E+02 0.474E+01 0.294E+01 0.282E+01 -.302E+01 0.359E-04 0.923E-05 0.211E-04
-----------------------------------------------------------------------------------------------
-.953E+00 -.125E+02 -.128E+02 -.853E-13 -.302E-13 -.497E-13 0.959E+00 0.125E+02 0.128E+02 -.396E-03 0.362E-03 -.330E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70576 2.21201 4.89927 0.001407 0.067555 -0.001001
5.56237 4.64323 4.02886 0.137015 -0.036690 0.048781
3.26926 3.53252 6.79904 0.001897 -0.055456 -0.147130
3.69661 5.86160 5.47149 0.092868 -0.072170 -0.033225
3.31284 2.23456 5.77707 -0.057575 -0.071011 0.021674
6.00118 3.12538 4.45070 -0.038994 -0.073022 0.002496
2.98378 5.15608 6.77898 0.079162 -0.036262 -0.100567
5.03815 6.10910 4.53173 0.088802 -0.082636 0.059527
3.26846 1.00321 6.61820 0.007294 0.103730 -0.081020
2.15855 2.30945 4.82478 0.100532 -0.014151 0.090474
6.59800 2.55894 3.22129 0.060762 -0.232160 0.039293
6.93820 3.20952 5.60315 0.093696 -0.078126 0.010911
1.52191 5.41070 6.68076 0.000482 0.009134 -0.041028
3.54900 5.69236 8.04224 0.045445 0.065288 0.000430
3.52000 8.21352 4.26438 -0.290877 0.230540 0.073649
4.83306 6.82715 3.24357 -0.236902 -0.014093 0.209440
6.05825 6.83279 5.35666 -0.077200 -0.122890 -0.025449
3.08547 7.79305 4.71840 -0.007814 0.412419 -0.127254
-----------------------------------------------------------------------------------
total drift: 0.005418 -0.002597 0.010596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0508182539 eV
energy without entropy= -91.0655551407 energy(sigma->0) = -91.05573055
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.970 0.005 4.211
2 1.237 2.980 0.005 4.223
3 1.239 2.964 0.005 4.208
4 1.234 2.974 0.005 4.213
5 0.672 0.949 0.299 1.920
6 0.674 0.962 0.309 1.944
7 0.672 0.953 0.303 1.928
8 0.672 0.949 0.302 1.923
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 162.124
User time (sec): 160.672
System time (sec): 1.452
Elapsed time (sec): 162.448
Maximum memory used (kb): 885732.
Average memory used (kb): N/A
Minor page faults: 176686
Major page faults: 0
Voluntary context switches: 4785