iterations/neb0_image03_iter46_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:37:08
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 0.468 0.231 0.480- 5 1.64 6 1.64
2 0.531 0.475 0.386- 6 1.64 8 1.66
3 0.333 0.374 0.661- 5 1.64 7 1.64
4 0.315 0.621 0.584- 18 0.97 7 1.65
5 0.331 0.239 0.568- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.591 0.331 0.435- 11 1.48 12 1.50 2 1.64 1 1.64
7 0.273 0.520 0.707- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.526 0.641 0.390- 15 1.48 16 1.51 17 1.51 2 1.66
9 0.328 0.121 0.658- 5 1.48
10 0.214 0.240 0.477- 5 1.49
11 0.660 0.262 0.323- 6 1.48
12 0.686 0.348 0.549- 6 1.50
13 0.125 0.515 0.720- 7 1.49
14 0.339 0.560 0.834- 7 1.48
15 0.389 0.694 0.378- 8 1.48
16 0.602 0.693 0.270- 8 1.51
17 0.586 0.689 0.520- 8 1.51
18 0.313 0.718 0.591- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468274940 0.231147590 0.479904370
0.531188920 0.475269640 0.386120260
0.332966660 0.374075790 0.661275500
0.314659570 0.620802580 0.583679410
0.330618860 0.239468110 0.568333230
0.590945990 0.330684520 0.434955510
0.273106370 0.519693960 0.707181220
0.526327290 0.640711880 0.390052970
0.328339900 0.121491560 0.657985010
0.213767260 0.240362100 0.476533920
0.659977080 0.262156240 0.322886270
0.685872270 0.347594210 0.549332240
0.125083940 0.514964080 0.719592490
0.339352120 0.559562930 0.833709700
0.389296920 0.694279100 0.378235990
0.601543960 0.693262980 0.270378390
0.586169910 0.689192980 0.519764240
0.312594140 0.717797700 0.591137270
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)
0.46827494 0.23114759 0.47990437
0.53118892 0.47526964 0.38612026
0.33296666 0.37407579 0.66127550
0.31465957 0.62080258 0.58367941
0.33061886 0.23946811 0.56833323
0.59094599 0.33068452 0.43495551
0.27310637 0.51969396 0.70718122
0.52632729 0.64071188 0.39005297
0.32833990 0.12149156 0.65798501
0.21376726 0.24036210 0.47653392
0.65997708 0.26215624 0.32288627
0.68587227 0.34759421 0.54933224
0.12508394 0.51496408 0.71959249
0.33935212 0.55956293 0.83370970
0.38929692 0.69427910 0.37823599
0.60154396 0.69326298 0.27037839
0.58616991 0.68919298 0.51976424
0.31259414 0.71779770 0.59113727
position of ions in cartesian coordinates (Angst):
4.68274940 2.31147590 4.79904370
5.31188920 4.75269640 3.86120260
3.32966660 3.74075790 6.61275500
3.14659570 6.20802580 5.83679410
3.30618860 2.39468110 5.68333230
5.90945990 3.30684520 4.34955510
2.73106370 5.19693960 7.07181220
5.26327290 6.40711880 3.90052970
3.28339900 1.21491560 6.57985010
2.13767260 2.40362100 4.76533920
6.59977080 2.62156240 3.22886270
6.85872270 3.47594210 5.49332240
1.25083940 5.14964080 7.19592490
3.39352120 5.59562930 8.33709700
3.89296920 6.94279100 3.78235990
6.01543960 6.93262980 2.70378390
5.86169910 6.89192980 5.19764240
3.12594140 7.17797700 5.91137270
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4064 (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) : 0.3682349E+03 (-0.1432124E+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 = 993.86274192
-Hartree energ DENC = -2787.16479132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07174356
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00582000
eigenvalues EBANDS = -271.25383882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.23485332 eV
energy without entropy = 368.24067333 energy(sigma->0) = 368.23679333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3641710E+03 (-0.3509482E+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 = 993.86274192
-Hartree energ DENC = -2787.16479132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07174356
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145016
eigenvalues EBANDS = -635.43210278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.06385953 eV
energy without entropy = 4.06240937 energy(sigma->0) = 4.06337614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9928636E+02 (-0.9894896E+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 = 993.86274192
-Hartree energ DENC = -2787.16479132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07174356
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02155681
eigenvalues EBANDS = -734.73856895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.22249999 eV
energy without entropy = -95.24405681 energy(sigma->0) = -95.22968560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4806264E+01 (-0.4796009E+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 = 993.86274192
-Hartree energ DENC = -2787.16479132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07174356
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03274676
eigenvalues EBANDS = -739.55602284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02876393 eV
energy without entropy = -100.06151069 energy(sigma->0) = -100.03967952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9414135E-01 (-0.9410270E-01)
number of electron 50.0000023 magnetization
augmentation part 2.6730779 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2787.16479132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07174356
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03198846
eigenvalues EBANDS = -739.64940590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12290529 eV
energy without entropy = -100.15489375 energy(sigma->0) = -100.13356811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8588751E+01 (-0.3049750E+01)
number of electron 50.0000021 magnetization
augmentation part 2.1156992 magnetization
Broyden mixing:
rms(total) = 0.11652E+01 rms(broyden)= 0.11648E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2890.32602083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.75303237
PAW double counting = 3109.19212405 -3047.60957357
entropy T*S EENTRO = 0.02799902
eigenvalues EBANDS = -633.06960853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53415438 eV
energy without entropy = -91.56215339 energy(sigma->0) = -91.54348738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8521784E+00 (-0.1831642E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0270106 magnetization
Broyden mixing:
rms(total) = 0.48183E+00 rms(broyden)= 0.48176E+00
rms(prec ) = 0.59149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
1.1401 1.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2917.52438104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87095409
PAW double counting = 4745.67651472 -4684.21905913
entropy T*S EENTRO = 0.02696233
eigenvalues EBANDS = -607.01086002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68197594 eV
energy without entropy = -90.70893827 energy(sigma->0) = -90.69096338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4031851E+00 (-0.5663299E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0493689 magnetization
Broyden mixing:
rms(total) = 0.16478E+00 rms(broyden)= 0.16476E+00
rms(prec ) = 0.23041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.1969 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2933.12062286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11810084
PAW double counting = 5466.90051858 -5405.44799401
entropy T*S EENTRO = 0.02673498
eigenvalues EBANDS = -592.25342144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27879080 eV
energy without entropy = -90.30552578 energy(sigma->0) = -90.28770246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9477564E-01 (-0.1380829E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0530454 magnetization
Broyden mixing:
rms(total) = 0.43505E-01 rms(broyden)= 0.43481E-01
rms(prec ) = 0.91084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.3631 1.1134 1.1134 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2949.45388932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13736156
PAW double counting = 5767.62505690 -5706.22509936
entropy T*S EENTRO = 0.02722818
eigenvalues EBANDS = -576.79256623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18401516 eV
energy without entropy = -90.21124334 energy(sigma->0) = -90.19309122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8278580E-02 (-0.4927254E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0416996 magnetization
Broyden mixing:
rms(total) = 0.33709E-01 rms(broyden)= 0.33693E-01
rms(prec ) = 0.58614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.2845 2.2845 0.9082 1.1242 1.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2958.72217199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51439091
PAW double counting = 5802.04439538 -5740.65854623
entropy T*S EENTRO = 0.02678894
eigenvalues EBANDS = -567.87848670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17573658 eV
energy without entropy = -90.20252552 energy(sigma->0) = -90.18466623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3457249E-02 (-0.8170768E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0450280 magnetization
Broyden mixing:
rms(total) = 0.12906E-01 rms(broyden)= 0.12903E-01
rms(prec ) = 0.33494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
2.6817 2.1373 1.0079 1.1471 1.1888 1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2960.08513606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46637915
PAW double counting = 5746.08635001 -5684.66350961
entropy T*S EENTRO = 0.02745778
eigenvalues EBANDS = -566.50862821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17919383 eV
energy without entropy = -90.20665161 energy(sigma->0) = -90.18834642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3037610E-02 (-0.6223238E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0482154 magnetization
Broyden mixing:
rms(total) = 0.13157E-01 rms(broyden)= 0.13149E-01
rms(prec ) = 0.24199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
2.7875 2.6336 0.9604 1.1761 1.1761 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2962.76288037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53940510
PAW double counting = 5743.83710506 -5682.40127353
entropy T*S EENTRO = 0.02828975
eigenvalues EBANDS = -563.92077055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18223144 eV
energy without entropy = -90.21052119 energy(sigma->0) = -90.19166136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3184339E-02 (-0.1486716E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0467435 magnetization
Broyden mixing:
rms(total) = 0.79889E-02 rms(broyden)= 0.79865E-02
rms(prec ) = 0.15422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
3.6536 2.4351 2.1872 0.9271 1.0869 1.0869 1.0509 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2963.77941431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53127477
PAW double counting = 5729.93160539 -5668.49233447
entropy T*S EENTRO = 0.02787289
eigenvalues EBANDS = -562.90231317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18541578 eV
energy without entropy = -90.21328867 energy(sigma->0) = -90.19470674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3403147E-02 (-0.1137253E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0457302 magnetization
Broyden mixing:
rms(total) = 0.54425E-02 rms(broyden)= 0.54403E-02
rms(prec ) = 0.91117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
4.4285 2.5215 2.3460 1.1523 1.1523 1.0414 0.9049 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.26949268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57146693
PAW double counting = 5743.68539666 -5682.24653466
entropy T*S EENTRO = 0.02781609
eigenvalues EBANDS = -561.45536438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18881893 eV
energy without entropy = -90.21663502 energy(sigma->0) = -90.19809096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2590766E-02 (-0.3524786E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0452724 magnetization
Broyden mixing:
rms(total) = 0.35574E-02 rms(broyden)= 0.35565E-02
rms(prec ) = 0.57515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7841
5.3009 2.6805 2.2024 1.4293 1.0542 1.0542 1.1277 1.1277 0.9673 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.66046748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57459059
PAW double counting = 5742.97438327 -5681.53740320
entropy T*S EENTRO = 0.02795519
eigenvalues EBANDS = -561.06836117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19140969 eV
energy without entropy = -90.21936489 energy(sigma->0) = -90.20072809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1495759E-02 (-0.3727962E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0465365 magnetization
Broyden mixing:
rms(total) = 0.23478E-02 rms(broyden)= 0.23452E-02
rms(prec ) = 0.37280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8900
6.1624 2.9257 2.5220 1.8469 1.0412 1.0412 1.1337 1.1337 1.0278 1.0278
0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.58186021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56053818
PAW double counting = 5738.54671638 -5677.10690987
entropy T*S EENTRO = 0.02813971
eigenvalues EBANDS = -561.13742275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19290545 eV
energy without entropy = -90.22104516 energy(sigma->0) = -90.20228536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9853387E-03 (-0.9884797E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0462745 magnetization
Broyden mixing:
rms(total) = 0.14776E-02 rms(broyden)= 0.14772E-02
rms(prec ) = 0.20106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9690
6.7550 3.2384 2.4286 2.4286 1.0671 1.0671 1.4248 1.1514 1.1514 1.1059
0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.69454305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56318995
PAW double counting = 5741.65204737 -5680.21378844
entropy T*S EENTRO = 0.02806113
eigenvalues EBANDS = -561.02675087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19389079 eV
energy without entropy = -90.22195192 energy(sigma->0) = -90.20324450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4144099E-03 (-0.1017801E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0461119 magnetization
Broyden mixing:
rms(total) = 0.10406E-02 rms(broyden)= 0.10395E-02
rms(prec ) = 0.13623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9823
7.1762 3.8971 2.6214 2.1590 1.6633 1.0590 1.0590 1.0984 1.0984 1.0532
1.0532 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.64285959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55973847
PAW double counting = 5742.01351892 -5680.57485363
entropy T*S EENTRO = 0.02799460
eigenvalues EBANDS = -561.07573707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19430520 eV
energy without entropy = -90.22229980 energy(sigma->0) = -90.20363673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6458947E-04 (-0.4635515E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0461045 magnetization
Broyden mixing:
rms(total) = 0.67768E-03 rms(broyden)= 0.67760E-03
rms(prec ) = 0.89904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9505
7.4188 3.9089 2.5832 2.2118 1.6738 1.1388 1.1388 1.1779 1.1779 1.0950
1.0950 0.9431 0.8718 0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.63808623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55980521
PAW double counting = 5742.20585101 -5680.76719603
entropy T*S EENTRO = 0.02805672
eigenvalues EBANDS = -561.08069359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19436979 eV
energy without entropy = -90.22242651 energy(sigma->0) = -90.20372203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.5711075E-04 (-0.2251951E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0462079 magnetization
Broyden mixing:
rms(total) = 0.49425E-03 rms(broyden)= 0.49345E-03
rms(prec ) = 0.65851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
7.6439 4.2082 2.5496 2.5496 1.7118 1.0704 1.0704 1.3826 1.0446 1.0446
1.1580 1.1580 0.9164 0.9164 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.61859055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55893506
PAW double counting = 5741.63012810 -5680.19121036
entropy T*S EENTRO = 0.02813752
eigenvalues EBANDS = -561.09971978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19442690 eV
energy without entropy = -90.22256442 energy(sigma->0) = -90.20380607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3462089E-04 (-0.4326855E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0461748 magnetization
Broyden mixing:
rms(total) = 0.19995E-03 rms(broyden)= 0.19983E-03
rms(prec ) = 0.28089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
7.8449 4.6768 2.7750 2.6078 2.0455 1.5693 1.1402 1.1402 1.0524 1.0524
1.1418 1.1418 0.9755 0.9755 0.9002 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.61703342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55901504
PAW double counting = 5741.77872496 -5680.33993871
entropy T*S EENTRO = 0.02810269
eigenvalues EBANDS = -561.10122519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19446152 eV
energy without entropy = -90.22256422 energy(sigma->0) = -90.20382909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1534847E-04 (-0.4652593E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0461472 magnetization
Broyden mixing:
rms(total) = 0.19910E-03 rms(broyden)= 0.19885E-03
rms(prec ) = 0.25479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9178
7.8599 4.7854 2.8657 2.5692 2.0090 1.5734 1.0485 1.0485 0.9966 0.9966
1.1138 1.1138 0.9602 0.9602 0.9225 0.9225 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.61963750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55923436
PAW double counting = 5741.83390589 -5680.39512808
entropy T*S EENTRO = 0.02809350
eigenvalues EBANDS = -561.09883814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19447687 eV
energy without entropy = -90.22257037 energy(sigma->0) = -90.20384137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2312860E-05 (-0.5711004E-07)
number of electron 50.0000021 magnetization
augmentation part 2.0461472 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.86274192
-Hartree energ DENC = -2965.61923707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55921144
PAW double counting = 5741.77364437 -5680.33485221
entropy T*S EENTRO = 0.02810740
eigenvalues EBANDS = -561.09924623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19447918 eV
energy without entropy = -90.22258659 energy(sigma->0) = -90.20384832
--------------------------------------------------------------------------------------------------------
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 -79.6517 2 -79.5390 3 -79.7328 4 -79.6968 5 -93.1210
6 -93.0393 7 -93.0524 8 -92.5027 9 -39.7248 10 -39.7225
11 -39.5969 12 -39.5864 13 -39.6390 14 -39.6604 15 -39.3404
16 -39.2518 17 -39.4354 18 -44.0585
E-fermi : -5.6989 XC(G=0): -2.6304 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3158 2.00000
2 -24.0004 2.00000
3 -23.6071 2.00000
4 -23.2955 2.00000
5 -14.0898 2.00000
6 -13.4009 2.00000
7 -12.5566 2.00000
8 -11.4681 2.00000
9 -10.4184 2.00000
10 -10.0535 2.00000
11 -9.4627 2.00000
12 -9.3411 2.00000
13 -8.8324 2.00000
14 -8.6837 2.00000
15 -8.4451 2.00000
16 -8.1602 2.00000
17 -7.8330 2.00000
18 -7.3369 2.00000
19 -7.1741 2.00000
20 -7.0317 2.00000
21 -6.8170 2.00000
22 -6.2607 2.00052
23 -6.0934 2.01747
24 -6.0145 2.04818
25 -5.8424 1.93182
26 -0.0144 0.00000
27 0.1968 0.00000
28 0.4298 0.00000
29 0.6365 0.00000
30 0.8795 0.00000
31 1.2588 0.00000
32 1.3624 0.00000
33 1.4272 0.00000
34 1.5915 0.00000
35 1.7642 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3162 2.00000
2 -24.0009 2.00000
3 -23.6076 2.00000
4 -23.2960 2.00000
5 -14.0900 2.00000
6 -13.4012 2.00000
7 -12.5570 2.00000
8 -11.4687 2.00000
9 -10.4171 2.00000
10 -10.0545 2.00000
11 -9.4641 2.00000
12 -9.3422 2.00000
13 -8.8319 2.00000
14 -8.6834 2.00000
15 -8.4455 2.00000
16 -8.1608 2.00000
17 -7.8338 2.00000
18 -7.3378 2.00000
19 -7.1753 2.00000
20 -7.0343 2.00000
21 -6.8182 2.00000
22 -6.2615 2.00051
23 -6.0883 2.01891
24 -6.0164 2.04730
25 -5.8472 1.94712
26 0.0866 0.00000
27 0.2778 0.00000
28 0.4272 0.00000
29 0.6454 0.00000
30 0.7740 0.00000
31 1.0092 0.00000
32 1.3405 0.00000
33 1.3867 0.00000
34 1.6530 0.00000
35 1.8842 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3162 2.00000
2 -24.0008 2.00000
3 -23.6077 2.00000
4 -23.2960 2.00000
5 -14.0891 2.00000
6 -13.4012 2.00000
7 -12.5595 2.00000
8 -11.4686 2.00000
9 -10.4136 2.00000
10 -10.0539 2.00000
11 -9.4629 2.00000
12 -9.3486 2.00000
13 -8.8313 2.00000
14 -8.6852 2.00000
15 -8.4466 2.00000
16 -8.1616 2.00000
17 -7.8344 2.00000
18 -7.3360 2.00000
19 -7.1705 2.00000
20 -7.0310 2.00000
21 -6.8160 2.00000
22 -6.2626 2.00050
23 -6.0955 2.01687
24 -6.0151 2.04788
25 -5.8382 1.91735
26 -0.0340 0.00000
27 0.2463 0.00000
28 0.3865 0.00000
29 0.6457 0.00000
30 0.9650 0.00000
31 1.0531 0.00000
32 1.1780 0.00000
33 1.5290 0.00000
34 1.6362 0.00000
35 1.6611 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3164 2.00000
2 -24.0008 2.00000
3 -23.6077 2.00000
4 -23.2959 2.00000
5 -14.0901 2.00000
6 -13.4010 2.00000
7 -12.5570 2.00000
8 -11.4686 2.00000
9 -10.4181 2.00000
10 -10.0542 2.00000
11 -9.4636 2.00000
12 -9.3411 2.00000
13 -8.8327 2.00000
14 -8.6844 2.00000
15 -8.4452 2.00000
16 -8.1604 2.00000
17 -7.8353 2.00000
18 -7.3376 2.00000
19 -7.1751 2.00000
20 -7.0326 2.00000
21 -6.8164 2.00000
22 -6.2616 2.00051
23 -6.0947 2.01710
24 -6.0142 2.04828
25 -5.8441 1.93739
26 0.0678 0.00000
27 0.2567 0.00000
28 0.4294 0.00000
29 0.6170 0.00000
30 0.7761 0.00000
31 1.1800 0.00000
32 1.3286 0.00000
33 1.4155 0.00000
34 1.5853 0.00000
35 1.7122 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3162 2.00000
2 -24.0009 2.00000
3 -23.6075 2.00000
4 -23.2960 2.00000
5 -14.0891 2.00000
6 -13.4013 2.00000
7 -12.5594 2.00000
8 -11.4686 2.00000
9 -10.4121 2.00000
10 -10.0544 2.00000
11 -9.4639 2.00000
12 -9.3492 2.00000
13 -8.8303 2.00000
14 -8.6845 2.00000
15 -8.4464 2.00000
16 -8.1618 2.00000
17 -7.8347 2.00000
18 -7.3358 2.00000
19 -7.1708 2.00000
20 -7.0328 2.00000
21 -6.8168 2.00000
22 -6.2628 2.00049
23 -6.0899 2.01843
24 -6.0162 2.04740
25 -5.8425 1.93197
26 0.0242 0.00000
27 0.3415 0.00000
28 0.4541 0.00000
29 0.5783 0.00000
30 0.8251 0.00000
31 1.1418 0.00000
32 1.2138 0.00000
33 1.3461 0.00000
34 1.4710 0.00000
35 1.6421 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3162 2.00000
2 -24.0008 2.00000
3 -23.6077 2.00000
4 -23.2960 2.00000
5 -14.0891 2.00000
6 -13.4011 2.00000
7 -12.5596 2.00000
8 -11.4686 2.00000
9 -10.4131 2.00000
10 -10.0542 2.00000
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12 -9.3481 2.00000
13 -8.8310 2.00000
14 -8.6855 2.00000
15 -8.4460 2.00000
16 -8.1612 2.00000
17 -7.8359 2.00000
18 -7.3360 2.00000
19 -7.1706 2.00000
20 -7.0311 2.00000
21 -6.8148 2.00000
22 -6.2630 2.00049
23 -6.0964 2.01665
24 -6.0143 2.04827
25 -5.8392 1.92067
26 0.0250 0.00000
27 0.2759 0.00000
28 0.3932 0.00000
29 0.6788 0.00000
30 0.8826 0.00000
31 1.0403 0.00000
32 1.2735 0.00000
33 1.4543 0.00000
34 1.4882 0.00000
35 1.6564 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3162 2.00000
2 -24.0008 2.00000
3 -23.6076 2.00000
4 -23.2960 2.00000
5 -14.0901 2.00000
6 -13.4011 2.00000
7 -12.5570 2.00000
8 -11.4687 2.00000
9 -10.4166 2.00000
10 -10.0547 2.00000
11 -9.4646 2.00000
12 -9.3417 2.00000
13 -8.8317 2.00000
14 -8.6835 2.00000
15 -8.4451 2.00000
16 -8.1605 2.00000
17 -7.8355 2.00000
18 -7.3375 2.00000
19 -7.1753 2.00000
20 -7.0343 2.00000
21 -6.8171 2.00000
22 -6.2615 2.00051
23 -6.0889 2.01873
24 -6.0153 2.04779
25 -5.8484 1.95077
26 0.1243 0.00000
27 0.2934 0.00000
28 0.5257 0.00000
29 0.6319 0.00000
30 0.8694 0.00000
31 0.9866 0.00000
32 1.1919 0.00000
33 1.3427 0.00000
34 1.5708 0.00000
35 1.7731 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3157 2.00000
2 -24.0004 2.00000
3 -23.6072 2.00000
4 -23.2956 2.00000
5 -14.0889 2.00000
6 -13.4009 2.00000
7 -12.5592 2.00000
8 -11.4682 2.00000
9 -10.4113 2.00000
10 -10.0543 2.00000
11 -9.4641 2.00000
12 -9.3485 2.00000
13 -8.8297 2.00000
14 -8.6843 2.00000
15 -8.4455 2.00000
16 -8.1610 2.00000
17 -7.8357 2.00000
18 -7.3351 2.00000
19 -7.1703 2.00000
20 -7.0321 2.00000
21 -6.8151 2.00000
22 -6.2624 2.00050
23 -6.0901 2.01839
24 -6.0150 2.04794
25 -5.8429 1.93328
26 0.0708 0.00000
27 0.3321 0.00000
28 0.4600 0.00000
29 0.6022 0.00000
30 0.9394 0.00000
31 1.1444 0.00000
32 1.2253 0.00000
33 1.3717 0.00000
34 1.4268 0.00000
35 1.7342 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.671 -16.750 -0.051 -0.021 0.008 0.064 0.027 -0.010
-16.750 20.553 0.064 0.027 -0.010 -0.081 -0.034 0.013
-0.051 0.064 -10.249 0.013 -0.038 12.659 -0.017 0.051
-0.021 0.027 0.013 -10.246 0.060 -0.017 12.655 -0.081
0.008 -0.010 -0.038 0.060 -10.331 0.051 -0.081 12.770
0.064 -0.081 12.659 -0.017 0.051 -15.556 0.023 -0.068
0.027 -0.034 -0.017 12.655 -0.081 0.023 -15.551 0.109
-0.010 0.013 0.051 -0.081 12.770 -0.068 0.109 -15.704
total augmentation occupancy for first ion, spin component: 1
3.011 0.572 0.177 0.074 -0.028 0.072 0.030 -0.011
0.572 0.141 0.164 0.069 -0.026 0.033 0.014 -0.005
0.177 0.164 2.285 -0.025 0.074 0.291 -0.017 0.052
0.074 0.069 -0.025 2.288 -0.124 -0.017 0.288 -0.084
-0.028 -0.026 0.074 -0.124 2.447 0.052 -0.084 0.403
0.072 0.033 0.291 -0.017 0.052 0.042 -0.005 0.015
0.030 0.014 -0.017 0.288 -0.084 -0.005 0.042 -0.023
-0.011 -0.005 0.052 -0.084 0.403 0.015 -0.023 0.074
------------------------ 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 -71.79320 1193.03340 -127.37956 -73.39748 -55.31345 -655.24350
Hartree 715.00452 1557.08489 693.52843 -54.16807 -39.08075 -469.72351
E(xc) -204.58086 -203.34505 -204.53001 -0.00878 -0.02982 -0.42157
Local -1237.89716 -3284.67725 -1162.63285 125.80344 95.13026 1111.89745
n-local 17.04710 16.03894 16.03513 -0.74275 -0.21893 0.25306
augment 8.09874 5.54010 8.20143 0.14534 -0.02968 0.48407
Kinetic 764.55216 705.45911 767.17109 3.16772 -0.85332 11.55361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0356416 -3.3328096 -2.0732815 0.7994242 -0.3956965 -1.2003926
in kB -3.2614588 -5.3397521 -3.3217646 1.2808194 -0.6339760 -1.9232418
external PRESSURE = -3.9743251 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.199E+03 0.637E+02 0.458E+02 -.220E+03 -.724E+02 -.335E+01 0.206E+02 0.867E+01 0.338E-03 -.828E-03 -.587E-04
-.510E+02 -.407E+02 0.140E+03 0.401E+02 0.373E+02 -.151E+03 0.110E+02 0.335E+01 0.106E+02 0.392E-03 -.796E-03 -.209E-03
0.326E+02 0.599E+02 -.152E+03 -.199E+02 -.619E+02 0.162E+03 -.129E+02 0.206E+01 -.923E+01 0.353E-03 -.603E-03 0.627E-03
0.650E+02 -.135E+03 0.285E+02 -.564E+02 0.115E+03 -.562E+02 -.873E+01 0.206E+02 0.279E+02 -.222E-03 0.277E-03 0.120E-02
0.119E+03 0.140E+03 -.116E+02 -.122E+03 -.143E+03 0.115E+02 0.220E+01 0.218E+01 0.176E+00 0.429E-03 0.166E-03 0.247E-03
-.170E+03 0.593E+02 0.332E+02 0.174E+03 -.605E+02 -.332E+02 -.351E+01 0.127E+01 -.137E+00 -.181E-03 -.404E-03 0.295E-04
0.101E+03 -.512E+02 -.156E+03 -.103E+03 0.532E+02 0.158E+03 0.168E+01 -.210E+01 -.239E+01 -.469E-04 -.102E-02 0.605E-03
-.457E+02 -.144E+03 0.549E+02 0.452E+02 0.149E+03 -.554E+02 0.741E+00 -.457E+01 0.420E+00 0.296E-03 -.301E-03 -.112E-03
0.104E+02 0.422E+02 -.289E+02 -.104E+02 -.448E+02 0.309E+02 0.308E-01 0.253E+01 -.195E+01 0.740E-05 -.220E-04 0.370E-04
0.455E+02 0.157E+02 0.268E+02 -.481E+02 -.157E+02 -.288E+02 0.249E+01 -.147E-01 0.198E+01 -.510E-04 -.282E-04 0.213E-04
-.334E+02 0.246E+02 0.363E+02 0.349E+02 -.260E+02 -.389E+02 -.149E+01 0.150E+01 0.240E+01 0.463E-04 -.901E-04 -.314E-04
-.450E+02 0.319E+01 -.288E+02 0.469E+02 -.277E+01 0.312E+02 -.198E+01 -.326E+00 -.237E+01 0.834E-04 -.779E-04 0.691E-04
0.498E+02 -.433E+01 -.176E+02 -.530E+02 0.416E+01 0.179E+02 0.316E+01 0.781E-01 -.240E+00 -.911E-04 -.111E-03 0.855E-04
-.910E+01 -.164E+02 -.482E+02 0.105E+02 0.173E+02 0.510E+02 -.145E+01 -.853E+00 -.273E+01 0.103E-04 -.647E-04 0.642E-04
0.257E+02 -.309E+02 0.260E+02 -.288E+02 0.320E+02 -.265E+02 0.300E+01 -.112E+01 0.211E+00 0.240E-04 0.981E-04 -.477E-04
-.225E+02 -.241E+02 0.340E+02 0.241E+02 0.250E+02 -.362E+02 -.144E+01 -.106E+01 0.240E+01 0.657E-04 0.447E-04 -.847E-04
-.298E+02 -.287E+02 -.241E+02 0.310E+02 0.296E+02 0.264E+02 -.115E+01 -.944E+00 -.259E+01 0.453E-04 0.514E-04 0.820E-04
0.115E+02 -.104E+03 -.959E+01 -.117E+02 0.112E+03 0.101E+02 0.880E-01 -.821E+01 -.381E+00 -.795E-05 0.578E-03 0.163E-03
-----------------------------------------------------------------------------------------------
0.117E+02 -.350E+02 -.328E+02 0.355E-14 0.142E-12 0.835E-13 -.117E+02 0.350E+02 0.328E+02 0.149E-02 -.313E-02 0.269E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68275 2.31148 4.79904 0.009757 -0.040211 -0.016396
5.31189 4.75270 3.86120 0.060111 -0.049183 -0.006675
3.32967 3.74076 6.61276 -0.184241 0.056675 0.217905
3.14660 6.20803 5.83679 -0.108961 0.252629 0.143898
3.30619 2.39468 5.68333 0.001883 -0.023620 0.023337
5.90946 3.30685 4.34956 0.099164 0.145620 -0.069849
2.73106 5.19694 7.07181 0.092659 -0.051603 -0.107696
5.26327 6.40712 3.90053 0.258293 0.170743 -0.093685
3.28340 1.21492 6.57985 -0.033388 -0.110745 0.056958
2.13767 2.40362 4.76534 -0.067367 0.024991 -0.024432
6.59977 2.62156 3.22886 -0.003063 0.054153 -0.112345
6.85872 3.47594 5.49332 -0.093303 0.092438 -0.006817
1.25084 5.14964 7.19592 -0.068815 -0.091213 0.085759
3.39352 5.59563 8.33710 -0.012290 -0.008313 0.126392
3.89297 6.94279 3.78236 -0.044114 -0.008149 -0.275629
6.01544 6.93263 2.70378 0.110432 -0.140857 0.263578
5.86170 6.89193 5.19764 0.048263 -0.021703 -0.300355
3.12594 7.17798 5.91137 -0.065021 -0.251652 0.096053
-----------------------------------------------------------------------------------
total drift: 0.016143 -0.018615 -0.021843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1944791831 eV
energy without entropy= -90.2225865875 energy(sigma->0) = -90.20384832
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.972 0.006 4.216
2 1.231 2.974 0.004 4.210
3 1.233 2.983 0.005 4.221
4 1.244 2.956 0.010 4.211
5 0.673 0.965 0.312 1.950
6 0.670 0.958 0.308 1.936
7 0.674 0.966 0.303 1.943
8 0.685 0.966 0.201 1.852
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.154
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 160.643
User time (sec): 159.843
System time (sec): 0.800
Elapsed time (sec): 160.879
Maximum memory used (kb): 893084.
Average memory used (kb): N/A
Minor page faults: 180102
Major page faults: 0
Voluntary context switches: 3437