./iterations/neb0_image06_iter298_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 10:24:32
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 0.461 0.281 0.490- 5 1.64 6 1.65
2 0.593 0.499 0.556- 6 1.64 8 1.66
3 0.229 0.352 0.625- 7 1.65 5 1.66
4 0.336 0.576 0.534- 7 1.65 8 1.75
5 0.318 0.231 0.554- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.608 0.355 0.480- 12 1.48 11 1.49 2 1.64 1 1.65
7 0.266 0.507 0.667- 14 1.49 13 1.52 4 1.65 3 1.65
8 0.497 0.609 0.476- 16 1.46 17 1.53 2 1.66 4 1.75
9 0.347 0.137 0.663- 5 1.48
10 0.240 0.172 0.441- 5 1.49
11 0.633 0.387 0.337- 6 1.49
12 0.715 0.273 0.542- 6 1.48
13 0.142 0.578 0.717- 7 1.52
14 0.375 0.518 0.767- 7 1.49
15 0.418 0.767 0.454-
16 0.475 0.585 0.333- 8 1.46
17 0.602 0.720 0.469- 8 1.53
18 0.354 0.725 0.424-
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)
0.461124040 0.280585500 0.490409720
0.593178010 0.499489400 0.556202710
0.228684690 0.351515470 0.625462240
0.335711910 0.576290980 0.534354950
0.318094780 0.231494860 0.553524520
0.608064450 0.354718970 0.479921650
0.265826530 0.507124210 0.666845040
0.497399720 0.608941480 0.475749460
0.346536830 0.136613970 0.663114960
0.240424360 0.171743170 0.441318250
0.633171300 0.387215580 0.336556190
0.714890280 0.273138150 0.542477280
0.141978810 0.578392480 0.717394010
0.375258640 0.518310630 0.766721360
0.418346620 0.766658730 0.454043000
0.475250260 0.584698880 0.333428540
0.602069840 0.720383530 0.469049530
0.354075130 0.725202340 0.424485110
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)
0.46112404 0.28058550 0.49040972
0.59317801 0.49948940 0.55620271
0.22868469 0.35151547 0.62546224
0.33571191 0.57629098 0.53435495
0.31809478 0.23149486 0.55352452
0.60806445 0.35471897 0.47992165
0.26582653 0.50712421 0.66684504
0.49739972 0.60894148 0.47574946
0.34653683 0.13661397 0.66311496
0.24042436 0.17174317 0.44131825
0.63317130 0.38721558 0.33655619
0.71489028 0.27313815 0.54247728
0.14197881 0.57839248 0.71739401
0.37525864 0.51831063 0.76672136
0.41834662 0.76665873 0.45404300
0.47525026 0.58469888 0.33342854
0.60206984 0.72038353 0.46904953
0.35407513 0.72520234 0.42448511
position of ions in cartesian coordinates (Angst):
4.61124040 2.80585500 4.90409720
5.93178010 4.99489400 5.56202710
2.28684690 3.51515470 6.25462240
3.35711910 5.76290980 5.34354950
3.18094780 2.31494860 5.53524520
6.08064450 3.54718970 4.79921650
2.65826530 5.07124210 6.66845040
4.97399720 6.08941480 4.75749460
3.46536830 1.36613970 6.63114960
2.40424360 1.71743170 4.41318250
6.33171300 3.87215580 3.36556190
7.14890280 2.73138150 5.42477280
1.41978810 5.78392480 7.17394010
3.75258640 5.18310630 7.66721360
4.18346620 7.66658730 4.54043000
4.75250260 5.84698880 3.33428540
6.02069840 7.20383530 4.69049530
3.54075130 7.25202340 4.24485110
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3755879E+03 (-0.1433262E+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 = 1211.02128020
-Hartree energ DENC = -3002.50309312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87982701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00079770
eigenvalues EBANDS = -266.53572911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.58790067 eV
energy without entropy = 375.58710297 energy(sigma->0) = 375.58763477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3707932E+03 (-0.3587977E+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 = 1211.02128020
-Hartree energ DENC = -3002.50309312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87982701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00698667
eigenvalues EBANDS = -637.33515431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.79466444 eV
energy without entropy = 4.78767777 energy(sigma->0) = 4.79233555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9911646E+02 (-0.9872184E+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 = 1211.02128020
-Hartree energ DENC = -3002.50309312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87982701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02718561
eigenvalues EBANDS = -736.47181477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.32179708 eV
energy without entropy = -94.34898269 energy(sigma->0) = -94.33085895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4601806E+01 (-0.4583018E+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 = 1211.02128020
-Hartree energ DENC = -3002.50309312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87982701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02449056
eigenvalues EBANDS = -741.07092620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.92360355 eV
energy without entropy = -98.94809412 energy(sigma->0) = -98.93176707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9396150E-01 (-0.9390483E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6607321 magnetization
Broyden mixing:
rms(total) = 0.22179E+01 rms(broyden)= 0.22170E+01
rms(prec ) = 0.27194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3002.50309312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87982701
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02454202
eigenvalues EBANDS = -741.16493916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.01756505 eV
energy without entropy = -99.04210708 energy(sigma->0) = -99.02574573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8346227E+01 (-0.2964129E+01)
number of electron 50.0000014 magnetization
augmentation part 2.0890177 magnetization
Broyden mixing:
rms(total) = 0.11577E+01 rms(broyden)= 0.11574E+01
rms(prec ) = 0.12911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
1.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3103.80515776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.42897054
PAW double counting = 3109.13564279 -3047.44749868
entropy T*S EENTRO = 0.01782192
eigenvalues EBANDS = -636.65754833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67133812 eV
energy without entropy = -90.68916005 energy(sigma->0) = -90.67727876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8146197E+00 (-0.1725920E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0062488 magnetization
Broyden mixing:
rms(total) = 0.48098E+00 rms(broyden)= 0.48091E+00
rms(prec ) = 0.58952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1214 1.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3130.12455638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39867695
PAW double counting = 4727.07986217 -4665.46945626
entropy T*S EENTRO = 0.01993270
eigenvalues EBANDS = -611.41760900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85671843 eV
energy without entropy = -89.87665113 energy(sigma->0) = -89.86336266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3958691E+00 (-0.5790522E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0308617 magnetization
Broyden mixing:
rms(total) = 0.16050E+00 rms(broyden)= 0.16049E+00
rms(prec ) = 0.22645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.1847 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3146.80862251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62674726
PAW double counting = 5478.96595544 -5417.34104670
entropy T*S EENTRO = 0.02228058
eigenvalues EBANDS = -595.58259477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46084931 eV
energy without entropy = -89.48312989 energy(sigma->0) = -89.46827617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9482445E-01 (-0.1304414E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0303157 magnetization
Broyden mixing:
rms(total) = 0.44464E-01 rms(broyden)= 0.44443E-01
rms(prec ) = 0.91695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
2.3375 1.0782 1.0782 1.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3163.75534995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61287262
PAW double counting = 5768.35710902 -5706.78407607
entropy T*S EENTRO = 0.02258334
eigenvalues EBANDS = -579.47559522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36602486 eV
energy without entropy = -89.38860820 energy(sigma->0) = -89.37355264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1106053E-01 (-0.3390068E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0219727 magnetization
Broyden mixing:
rms(total) = 0.29646E-01 rms(broyden)= 0.29637E-01
rms(prec ) = 0.58911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
2.4580 2.4580 0.9458 1.1341 1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3172.07382533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92964257
PAW double counting = 5781.67958540 -5720.11483202
entropy T*S EENTRO = 0.02287246
eigenvalues EBANDS = -571.45483880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35496433 eV
energy without entropy = -89.37783679 energy(sigma->0) = -89.36258848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2702404E-02 (-0.1135934E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0273416 magnetization
Broyden mixing:
rms(total) = 0.17346E-01 rms(broyden)= 0.17336E-01
rms(prec ) = 0.34782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.6069 2.2674 1.0425 1.0425 1.0738 1.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3175.85893023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94841525
PAW double counting = 5707.86689076 -5646.26325407
entropy T*S EENTRO = 0.02359175
eigenvalues EBANDS = -567.73081160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35766674 eV
energy without entropy = -89.38125849 energy(sigma->0) = -89.36553065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1484615E-02 (-0.3264128E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0234761 magnetization
Broyden mixing:
rms(total) = 0.10331E-01 rms(broyden)= 0.10326E-01
rms(prec ) = 0.24366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
2.9037 2.5409 1.4494 1.1528 0.9621 1.0498 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3178.06457130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02871141
PAW double counting = 5725.35624462 -5663.75750898
entropy T*S EENTRO = 0.02351058
eigenvalues EBANDS = -565.60196907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35915135 eV
energy without entropy = -89.38266193 energy(sigma->0) = -89.36698821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.4596278E-02 (-0.3821941E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0267158 magnetization
Broyden mixing:
rms(total) = 0.10877E-01 rms(broyden)= 0.10872E-01
rms(prec ) = 0.17454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
3.3587 2.2977 2.2977 0.9321 1.1251 1.1251 0.9412 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3179.63113601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01546406
PAW double counting = 5704.69659481 -5643.07898648
entropy T*S EENTRO = 0.02369466
eigenvalues EBANDS = -564.04581006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36374763 eV
energy without entropy = -89.38744228 energy(sigma->0) = -89.37164585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2426026E-02 (-0.1132220E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0248194 magnetization
Broyden mixing:
rms(total) = 0.36184E-02 rms(broyden)= 0.36146E-02
rms(prec ) = 0.86460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7037
4.3819 2.5851 2.1761 1.0352 1.0352 1.1172 1.1172 1.0116 0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3180.84847931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04988373
PAW double counting = 5714.17765786 -5652.56512065
entropy T*S EENTRO = 0.02386366
eigenvalues EBANDS = -562.86041035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36617366 eV
energy without entropy = -89.39003732 energy(sigma->0) = -89.37412821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3309986E-02 (-0.6483385E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0246156 magnetization
Broyden mixing:
rms(total) = 0.37292E-02 rms(broyden)= 0.37269E-02
rms(prec ) = 0.62342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
5.6189 2.6652 2.3450 1.6153 0.9751 0.9751 1.0924 1.0924 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3181.29443649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04494673
PAW double counting = 5714.74239177 -5653.12967797
entropy T*S EENTRO = 0.02394006
eigenvalues EBANDS = -562.41307913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36948364 eV
energy without entropy = -89.39342370 energy(sigma->0) = -89.37746366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2208195E-02 (-0.1771900E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0244728 magnetization
Broyden mixing:
rms(total) = 0.23676E-02 rms(broyden)= 0.23673E-02
rms(prec ) = 0.37054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9124
6.3714 2.8974 2.4861 2.0227 1.0357 1.0357 1.1064 1.1064 1.0832 0.9006
0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3181.46179792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04370603
PAW double counting = 5718.28433942 -5656.67285732
entropy T*S EENTRO = 0.02392877
eigenvalues EBANDS = -562.24544221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37169184 eV
energy without entropy = -89.39562060 energy(sigma->0) = -89.37966809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1374756E-02 (-0.3157596E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0251725 magnetization
Broyden mixing:
rms(total) = 0.19681E-02 rms(broyden)= 0.19663E-02
rms(prec ) = 0.26578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
6.9347 3.4793 2.5605 2.1267 1.4260 1.0201 1.0201 1.0953 1.0953 0.8952
0.8607 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3181.38554804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03474286
PAW double counting = 5716.10288878 -5654.49053239
entropy T*S EENTRO = 0.02390259
eigenvalues EBANDS = -562.31495178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37306659 eV
energy without entropy = -89.39696918 energy(sigma->0) = -89.38103412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2784243E-03 (-0.2321980E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0251210 magnetization
Broyden mixing:
rms(total) = 0.14605E-02 rms(broyden)= 0.14604E-02
rms(prec ) = 0.18774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9769
7.3097 3.7488 2.5500 2.2676 1.5272 1.0951 1.0951 1.0456 1.0456 1.0986
1.0986 0.9392 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3181.38580404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03476045
PAW double counting = 5716.55479232 -5654.94286891
entropy T*S EENTRO = 0.02391871
eigenvalues EBANDS = -562.31457494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37334502 eV
energy without entropy = -89.39726372 energy(sigma->0) = -89.38131792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1705532E-03 (-0.5647802E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0248576 magnetization
Broyden mixing:
rms(total) = 0.46128E-03 rms(broyden)= 0.45935E-03
rms(prec ) = 0.64998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9654
7.3876 4.2221 2.5485 2.3610 1.7848 1.0900 1.0900 0.9887 0.9887 1.1040
1.1040 0.9028 0.9715 0.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3181.38132477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03508527
PAW double counting = 5717.06633041 -5655.45445000
entropy T*S EENTRO = 0.02393975
eigenvalues EBANDS = -562.31952763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37351557 eV
energy without entropy = -89.39745532 energy(sigma->0) = -89.38149549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4561517E-04 (-0.4715799E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0248465 magnetization
Broyden mixing:
rms(total) = 0.38127E-03 rms(broyden)= 0.38120E-03
rms(prec ) = 0.51654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.8142 4.5014 2.6063 2.6063 1.9693 1.1285 1.1285 1.0318 1.0318 1.1193
1.1193 1.1961 0.9453 0.9453 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3181.37713537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03495165
PAW double counting = 5716.95632860 -5655.34438379
entropy T*S EENTRO = 0.02393268
eigenvalues EBANDS = -562.32368635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37356118 eV
energy without entropy = -89.39749386 energy(sigma->0) = -89.38153874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3989765E-04 (-0.4600617E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0248331 magnetization
Broyden mixing:
rms(total) = 0.25060E-03 rms(broyden)= 0.25048E-03
rms(prec ) = 0.33154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9787
7.8884 4.6530 2.6495 2.6495 1.9852 1.6577 1.1037 1.1037 1.0321 1.0321
1.0891 1.0891 0.9621 0.9621 0.9179 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3181.37564025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03503649
PAW double counting = 5716.73227166 -5655.12024570
entropy T*S EENTRO = 0.02392691
eigenvalues EBANDS = -562.32538159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37360108 eV
energy without entropy = -89.39752799 energy(sigma->0) = -89.38157672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1508556E-04 (-0.2386248E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0248748 magnetization
Broyden mixing:
rms(total) = 0.87519E-04 rms(broyden)= 0.87310E-04
rms(prec ) = 0.12412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
7.9586 4.8411 2.8371 2.8371 1.9441 1.9441 1.1353 1.1353 1.0623 1.0623
1.0878 1.0878 1.0545 1.0545 0.9554 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3181.36845732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03462807
PAW double counting = 5716.57267562 -5654.96046999
entropy T*S EENTRO = 0.02392581
eigenvalues EBANDS = -562.33234975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37361617 eV
energy without entropy = -89.39754198 energy(sigma->0) = -89.38159144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4991793E-05 (-0.1033161E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0248748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.02128020
-Hartree energ DENC = -3181.36691416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03452144
PAW double counting = 5716.53430325 -5654.92204862
entropy T*S EENTRO = 0.02392867
eigenvalues EBANDS = -562.33384313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37362116 eV
energy without entropy = -89.39754983 energy(sigma->0) = -89.38159738
--------------------------------------------------------------------------------------------------------
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 -79.6528 2 -79.4811 3 -79.6439 4 -79.3467 5 -93.1161
6 -93.0487 7 -93.0539 8 -93.3111 9 -39.5786 10 -39.7101
11 -39.5208 12 -39.8207 13 -39.7890 14 -39.5189 15 -41.7865
16 -39.5803 17 -39.6149 18 -41.8048
E-fermi : -5.6191 XC(G=0): -2.5422 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2343 2.00000
2 -23.7489 2.00000
3 -23.5011 2.00000
4 -22.9995 2.00000
5 -14.2304 2.00000
6 -13.5402 2.00000
7 -12.5962 2.00000
8 -11.3529 2.00000
9 -10.5862 2.00000
10 -10.0976 2.00000
11 -9.7448 2.00000
12 -9.4420 2.00000
13 -9.0153 2.00000
14 -8.6196 2.00000
15 -8.4610 2.00000
16 -8.0921 2.00000
17 -7.8123 2.00000
18 -7.7138 2.00000
19 -7.2121 2.00000
20 -7.0761 2.00000
21 -6.6469 2.00000
22 -6.4315 2.00000
23 -6.3163 2.00001
24 -5.9133 2.05785
25 -5.7665 1.94403
26 -0.2441 0.00000
27 0.1198 0.00000
28 0.4720 0.00000
29 0.4939 0.00000
30 0.8094 0.00000
31 1.0340 0.00000
32 1.2762 0.00000
33 1.5722 0.00000
34 1.6797 0.00000
35 1.7748 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2347 2.00000
2 -23.7494 2.00000
3 -23.5016 2.00000
4 -23.0000 2.00000
5 -14.2305 2.00000
6 -13.5404 2.00000
7 -12.5965 2.00000
8 -11.3531 2.00000
9 -10.5863 2.00000
10 -10.0980 2.00000
11 -9.7453 2.00000
12 -9.4401 2.00000
13 -9.0214 2.00000
14 -8.6204 2.00000
15 -8.4614 2.00000
16 -8.0893 2.00000
17 -7.8142 2.00000
18 -7.7140 2.00000
19 -7.2123 2.00000
20 -7.0761 2.00000
21 -6.6479 2.00000
22 -6.4340 2.00000
23 -6.3160 2.00001
24 -5.9144 2.05737
25 -5.7675 1.94739
26 -0.2222 0.00000
27 0.1668 0.00000
28 0.3903 0.00000
29 0.6499 0.00000
30 0.8273 0.00000
31 0.9954 0.00000
32 1.2009 0.00000
33 1.5043 0.00000
34 1.5839 0.00000
35 1.7613 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2348 2.00000
2 -23.7493 2.00000
3 -23.5017 2.00000
4 -22.9999 2.00000
5 -14.2289 2.00000
6 -13.5433 2.00000
7 -12.5972 2.00000
8 -11.3482 2.00000
9 -10.5840 2.00000
10 -10.1021 2.00000
11 -9.7462 2.00000
12 -9.4480 2.00000
13 -9.0144 2.00000
14 -8.6228 2.00000
15 -8.4554 2.00000
16 -8.0875 2.00000
17 -7.8164 2.00000
18 -7.7141 2.00000
19 -7.2156 2.00000
20 -7.0779 2.00000
21 -6.6469 2.00000
22 -6.4302 2.00000
23 -6.3197 2.00001
24 -5.9175 2.05604
25 -5.7645 1.93777
26 -0.2048 0.00000
27 0.2417 0.00000
28 0.4718 0.00000
29 0.5645 0.00000
30 0.7805 0.00000
31 0.9860 0.00000
32 1.0814 0.00000
33 1.4194 0.00000
34 1.6978 0.00000
35 1.7119 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2347 2.00000
2 -23.7494 2.00000
3 -23.5016 2.00000
4 -23.0000 2.00000
5 -14.2306 2.00000
6 -13.5404 2.00000
7 -12.5965 2.00000
8 -11.3533 2.00000
9 -10.5865 2.00000
10 -10.0979 2.00000
11 -9.7454 2.00000
12 -9.4424 2.00000
13 -9.0155 2.00000
14 -8.6203 2.00000
15 -8.4617 2.00000
16 -8.0927 2.00000
17 -7.8129 2.00000
18 -7.7143 2.00000
19 -7.2125 2.00000
20 -7.0770 2.00000
21 -6.6478 2.00000
22 -6.4314 2.00000
23 -6.3177 2.00001
24 -5.9144 2.05738
25 -5.7680 1.94892
26 -0.2437 0.00000
27 0.1779 0.00000
28 0.4957 0.00000
29 0.6090 0.00000
30 0.6711 0.00000
31 0.8997 0.00000
32 1.3090 0.00000
33 1.5769 0.00000
34 1.5881 0.00000
35 1.7706 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2347 2.00000
2 -23.7494 2.00000
3 -23.5016 2.00000
4 -22.9999 2.00000
5 -14.2288 2.00000
6 -13.5434 2.00000
7 -12.5972 2.00000
8 -11.3479 2.00000
9 -10.5839 2.00000
10 -10.1023 2.00000
11 -9.7463 2.00000
12 -9.4457 2.00000
13 -9.0200 2.00000
14 -8.6229 2.00000
15 -8.4551 2.00000
16 -8.0842 2.00000
17 -7.8176 2.00000
18 -7.7132 2.00000
19 -7.2149 2.00000
20 -7.0768 2.00000
21 -6.6473 2.00000
22 -6.4316 2.00000
23 -6.3188 2.00001
24 -5.9177 2.05592
25 -5.7645 1.93774
26 -0.1970 0.00000
27 0.3621 0.00000
28 0.4044 0.00000
29 0.5970 0.00000
30 0.8680 0.00000
31 1.0280 0.00000
32 1.2054 0.00000
33 1.3017 0.00000
34 1.3832 0.00000
35 1.6233 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2347 2.00000
2 -23.7494 2.00000
3 -23.5017 2.00000
4 -22.9998 2.00000
5 -14.2289 2.00000
6 -13.5433 2.00000
7 -12.5972 2.00000
8 -11.3482 2.00000
9 -10.5840 2.00000
10 -10.1022 2.00000
11 -9.7465 2.00000
12 -9.4479 2.00000
13 -9.0142 2.00000
14 -8.6230 2.00000
15 -8.4554 2.00000
16 -8.0874 2.00000
17 -7.8161 2.00000
18 -7.7136 2.00000
19 -7.2154 2.00000
20 -7.0777 2.00000
21 -6.6470 2.00000
22 -6.4294 2.00000
23 -6.3202 2.00001
24 -5.9176 2.05598
25 -5.7655 1.94109
26 -0.2222 0.00000
27 0.3134 0.00000
28 0.5497 0.00000
29 0.6050 0.00000
30 0.7788 0.00000
31 0.8462 0.00000
32 1.1393 0.00000
33 1.3094 0.00000
34 1.6284 0.00000
35 1.6790 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2347 2.00000
2 -23.7494 2.00000
3 -23.5016 2.00000
4 -22.9999 2.00000
5 -14.2305 2.00000
6 -13.5404 2.00000
7 -12.5965 2.00000
8 -11.3531 2.00000
9 -10.5863 2.00000
10 -10.0979 2.00000
11 -9.7455 2.00000
12 -9.4400 2.00000
13 -9.0213 2.00000
14 -8.6205 2.00000
15 -8.4615 2.00000
16 -8.0893 2.00000
17 -7.8141 2.00000
18 -7.7136 2.00000
19 -7.2121 2.00000
20 -7.0760 2.00000
21 -6.6479 2.00000
22 -6.4329 2.00000
23 -6.3168 2.00001
24 -5.9148 2.05721
25 -5.7684 1.95008
26 -0.2393 0.00000
27 0.2030 0.00000
28 0.4680 0.00000
29 0.6708 0.00000
30 0.8373 0.00000
31 0.9257 0.00000
32 1.3185 0.00000
33 1.4479 0.00000
34 1.5545 0.00000
35 1.6890 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2344 2.00000
2 -23.7491 2.00000
3 -23.5011 2.00000
4 -22.9995 2.00000
5 -14.2287 2.00000
6 -13.5432 2.00000
7 -12.5970 2.00000
8 -11.3476 2.00000
9 -10.5834 2.00000
10 -10.1019 2.00000
11 -9.7463 2.00000
12 -9.4452 2.00000
13 -9.0197 2.00000
14 -8.6226 2.00000
15 -8.4548 2.00000
16 -8.0838 2.00000
17 -7.8170 2.00000
18 -7.7125 2.00000
19 -7.2142 2.00000
20 -7.0762 2.00000
21 -6.6469 2.00000
22 -6.4302 2.00000
23 -6.3187 2.00001
24 -5.9176 2.05599
25 -5.7649 1.93916
26 -0.2226 0.00000
27 0.4368 0.00000
28 0.4425 0.00000
29 0.6091 0.00000
30 0.9018 0.00000
31 0.9561 0.00000
32 1.2831 0.00000
33 1.3635 0.00000
34 1.4352 0.00000
35 1.6008 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
13.678 -16.759 -0.011 -0.026 -0.000 0.014 0.033 0.001
-16.759 20.564 0.014 0.033 0.001 -0.017 -0.042 -0.001
-0.011 0.014 -10.238 0.010 -0.057 12.645 -0.013 0.075
-0.026 0.033 0.010 -10.224 0.038 -0.013 12.626 -0.051
-0.000 0.001 -0.057 0.038 -10.355 0.075 -0.051 12.801
0.014 -0.017 12.645 -0.013 0.075 -15.537 0.017 -0.101
0.033 -0.042 -0.013 12.626 -0.051 0.017 -15.511 0.069
0.001 -0.001 0.075 -0.051 12.801 -0.101 0.069 -15.747
total augmentation occupancy for first ion, spin component: 1
3.021 0.580 0.041 0.090 -0.002 0.017 0.036 -0.001
0.580 0.139 0.035 0.084 0.001 0.008 0.016 -0.000
0.041 0.035 2.279 -0.035 0.125 0.280 -0.017 0.079
0.090 0.084 -0.035 2.255 -0.065 -0.017 0.262 -0.050
-0.002 0.001 0.125 -0.065 2.498 0.080 -0.050 0.438
0.017 0.008 0.280 -0.017 0.080 0.040 -0.005 0.023
0.036 0.016 -0.017 0.262 -0.050 -0.005 0.035 -0.014
-0.001 -0.000 0.079 -0.050 0.438 0.023 -0.014 0.085
------------------------ 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 798.33882 1012.98894 -600.30868 87.16562 -24.01749 -460.58594
Hartree 1359.91683 1525.24060 296.22035 52.87498 -23.18992 -302.77978
E(xc) -203.99869 -203.95905 -205.02031 0.04453 -0.05196 -0.34279
Local -2726.06007 -3103.99430 -290.05776 -136.81586 51.02650 752.43120
n-local 16.29668 13.89409 16.63782 0.19111 -0.42845 0.37907
augment 6.67869 7.28846 7.71907 -0.18766 -0.18709 0.36402
Kinetic 733.71255 744.16624 765.39647 -5.76857 -4.54086 11.84694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5821363 3.1580295 -1.8799866 -2.4958463 -1.3892727 1.3127264
in kB -12.1479268 5.0597233 -3.0120719 -3.9987883 -2.2258612 2.1032205
external PRESSURE = -3.3667585 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.170E+03 0.971E+02 0.428E+02 -.175E+03 -.108E+03 0.260E+00 0.429E+01 0.106E+02 -.942E-04 -.125E-03 0.154E-03
-.210E+03 -.752E+02 -.124E+03 0.224E+03 0.835E+02 0.151E+03 -.149E+02 -.837E+01 -.273E+02 -.397E-03 -.884E-04 -.336E-03
0.209E+03 0.874E+02 -.937E+02 -.232E+03 -.947E+02 0.989E+02 0.233E+02 0.740E+01 -.529E+01 0.330E-03 0.297E-04 0.197E-03
0.125E+03 -.148E+03 0.525E+02 -.136E+03 0.155E+03 -.695E+02 0.120E+02 -.649E+01 0.173E+02 0.152E-03 0.223E-03 0.816E-04
0.728E+02 0.172E+03 0.520E+01 -.733E+02 -.176E+03 -.428E+01 0.464E+00 0.399E+01 -.798E+00 -.213E-03 -.424E-03 0.142E-03
-.172E+03 0.912E+02 0.713E+02 0.174E+03 -.899E+02 -.729E+02 -.250E+01 -.163E+01 0.143E+01 0.359E-03 0.641E-04 -.109E-03
0.957E+02 -.821E+02 -.162E+03 -.926E+02 0.837E+02 0.164E+03 -.278E+01 -.148E+01 -.246E+01 0.166E-03 0.404E-03 0.153E-03
-.550E+02 -.149E+03 0.822E+02 0.609E+02 0.146E+03 -.898E+02 -.639E+01 0.215E+01 0.767E+01 -.367E-03 0.175E-03 -.729E-04
-.125E+01 0.422E+02 -.349E+02 0.188E+01 -.445E+02 0.374E+02 -.621E+00 0.202E+01 -.242E+01 -.146E-04 -.399E-04 0.155E-04
0.301E+02 0.312E+02 0.343E+02 -.318E+02 -.324E+02 -.366E+02 0.163E+01 0.127E+01 0.241E+01 0.283E-04 -.371E-04 0.387E-05
-.260E+02 0.296E+01 0.523E+02 0.266E+02 -.255E+01 -.554E+02 -.503E+00 -.739E+00 0.303E+01 0.155E-05 -.118E-05 -.398E-04
-.420E+02 0.299E+02 -.124E+02 0.443E+02 -.317E+02 0.138E+02 -.234E+01 0.177E+01 -.136E+01 0.455E-05 0.890E-05 0.740E-05
0.393E+02 -.257E+02 -.267E+02 -.414E+02 0.268E+02 0.273E+02 0.246E+01 -.144E+01 -.107E+01 0.347E-04 0.122E-04 0.579E-04
-.167E+02 -.117E+02 -.547E+02 0.189E+02 0.118E+02 0.571E+02 -.238E+01 -.296E+00 -.204E+01 -.223E-04 0.304E-04 0.356E-04
-.777E+01 -.506E+02 0.735E+01 0.934E+01 0.542E+02 -.685E+01 -.282E+01 -.291E+01 -.141E+01 -.128E-04 -.249E-05 0.271E-05
-.136E+01 -.104E+02 0.592E+02 0.962E+00 0.949E+01 -.629E+02 0.518E+00 0.478E+00 0.324E+01 -.265E-04 0.398E-04 -.150E-04
-.346E+02 -.412E+02 0.922E+01 0.360E+02 0.433E+02 -.884E+01 -.212E+01 -.193E+01 0.263E+00 -.897E-04 0.221E-04 -.314E-04
0.303E+02 -.329E+02 0.338E+02 -.332E+02 0.324E+02 -.351E+02 0.378E+01 0.186E+01 0.155E+01 0.185E-04 -.998E-05 0.121E-04
-----------------------------------------------------------------------------------------------
-.716E+01 0.300E-01 -.340E+01 -.711E-14 0.426E-13 0.142E-13 0.715E+01 -.455E-01 0.340E+01 -.144E-03 0.282E-03 0.260E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61124 2.80586 4.90410 0.095881 -0.142601 -0.081433
5.93178 4.99489 5.56203 0.000654 -0.130896 0.079661
2.28685 3.51515 6.25462 0.126442 0.102492 -0.031397
3.35712 5.76291 5.34355 0.896533 0.165183 0.300532
3.18095 2.31495 5.53525 0.006501 -0.016888 0.121584
6.08064 3.54719 4.79922 -0.255199 -0.400617 -0.140261
2.65827 5.07124 6.66845 0.351300 0.156936 -0.068436
4.97400 6.08941 4.75749 -0.435379 -0.231394 0.128332
3.46537 1.36614 6.63115 0.017524 -0.292809 0.058779
2.40424 1.71743 4.41318 -0.057561 0.061609 0.102195
6.33171 3.87216 3.36556 0.104244 -0.328567 0.001515
7.14890 2.73138 5.42477 -0.012017 -0.021442 0.062559
1.41979 5.78392 7.17394 0.308058 -0.282664 -0.404273
3.75259 5.18311 7.66721 -0.123196 -0.278565 0.417592
4.18347 7.66659 4.54043 -1.244893 0.664816 -0.906225
4.75250 5.84699 3.33429 0.121138 -0.439517 -0.491689
6.02070 7.20384 4.69050 -0.724395 0.097539 0.639175
3.54075 7.25202 4.24485 0.824364 1.317386 0.211790
-----------------------------------------------------------------------------------
total drift: -0.009721 -0.015158 -0.006184
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3736211590 eV
energy without entropy= -89.3975498278 energy(sigma->0) = -89.38159738
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.982 0.004 4.218
2 1.251 2.944 0.008 4.203
3 1.242 2.952 0.006 4.200
4 1.244 2.935 0.005 4.185
5 0.672 0.952 0.303 1.927
6 0.677 0.963 0.306 1.947
7 0.672 0.954 0.296 1.923
8 0.663 0.924 0.294 1.881
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.148
14 0.153 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.156 0.001 0.000 0.157
17 0.146 0.001 0.000 0.147
18 0.142 0.002 0.000 0.144
--------------------------------------------------
tot 9.16 15.61 1.22 26.00
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 159.011
User time (sec): 157.839
System time (sec): 1.172
Elapsed time (sec): 159.313
Maximum memory used (kb): 895056.
Average memory used (kb): N/A
Minor page faults: 87725
Major page faults: 0
Voluntary context switches: 4120