./iterations/neb0_image03_iter151_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:31:49
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 0.460 0.256 0.492- 5 1.64 6 1.64
2 0.525 0.490 0.377- 6 1.64 8 1.66
3 0.311 0.351 0.699- 7 1.63 5 1.65
4 0.326 0.605 0.608- 18 0.98 7 1.67
5 0.326 0.234 0.583- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.582 0.347 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.264 0.505 0.727- 14 1.48 13 1.49 3 1.63 4 1.67
8 0.554 0.653 0.368- 15 1.49 16 1.51 17 1.52 2 1.66
9 0.337 0.102 0.649- 5 1.49
10 0.208 0.240 0.491- 5 1.49
11 0.642 0.274 0.319- 6 1.48
12 0.683 0.374 0.538- 6 1.49
13 0.115 0.518 0.725- 7 1.49
14 0.323 0.542 0.857- 7 1.48
15 0.425 0.718 0.332- 8 1.49
16 0.657 0.680 0.262- 8 1.51
17 0.608 0.710 0.498- 8 1.52
18 0.265 0.673 0.574- 4 0.98
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)
0.460352350 0.255669040 0.492286480
0.524701710 0.490408230 0.377049180
0.311298640 0.350909850 0.698548010
0.325973580 0.604717290 0.608311640
0.325638180 0.234317530 0.582504810
0.581854160 0.347390220 0.432325790
0.264048700 0.504719380 0.726516020
0.553885520 0.653486430 0.368067860
0.336505800 0.101727170 0.649482860
0.207948910 0.239611330 0.490995300
0.642101710 0.274183610 0.319005260
0.682895910 0.373756360 0.538376420
0.115484920 0.518329820 0.724908650
0.322861090 0.541982830 0.857029260
0.424726590 0.718007790 0.332296960
0.657205370 0.679749330 0.261679780
0.607948570 0.710423400 0.497863150
0.264654470 0.673128430 0.573810390
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)
0.46035235 0.25566904 0.49228648
0.52470171 0.49040823 0.37704918
0.31129864 0.35090985 0.69854801
0.32597358 0.60471729 0.60831164
0.32563818 0.23431753 0.58250481
0.58185416 0.34739022 0.43232579
0.26404870 0.50471938 0.72651602
0.55388552 0.65348643 0.36806786
0.33650580 0.10172717 0.64948286
0.20794891 0.23961133 0.49099530
0.64210171 0.27418361 0.31900526
0.68289591 0.37375636 0.53837642
0.11548492 0.51832982 0.72490865
0.32286109 0.54198283 0.85702926
0.42472659 0.71800779 0.33229696
0.65720537 0.67974933 0.26167978
0.60794857 0.71042340 0.49786315
0.26465447 0.67312843 0.57381039
position of ions in cartesian coordinates (Angst):
4.60352350 2.55669040 4.92286480
5.24701710 4.90408230 3.77049180
3.11298640 3.50909850 6.98548010
3.25973580 6.04717290 6.08311640
3.25638180 2.34317530 5.82504810
5.81854160 3.47390220 4.32325790
2.64048700 5.04719380 7.26516020
5.53885520 6.53486430 3.68067860
3.36505800 1.01727170 6.49482860
2.07948910 2.39611330 4.90995300
6.42101710 2.74183610 3.19005260
6.82895910 3.73756360 5.38376420
1.15484920 5.18329820 7.24908650
3.22861090 5.41982830 8.57029260
4.24726590 7.18007790 3.32296960
6.57205370 6.79749330 2.61679780
6.07948570 7.10423400 4.97863150
2.64654470 6.73128430 5.73810390
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
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) : 0.3644164E+03 (-0.1431619E+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 = 903.00159248
-Hartree energ DENC = -2698.59802408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79694201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00550872
eigenvalues EBANDS = -272.50343534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.41638435 eV
energy without entropy = 364.42189306 energy(sigma->0) = 364.41822059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3639686E+03 (-0.3536403E+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 = 903.00159248
-Hartree energ DENC = -2698.59802408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79694201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00273413
eigenvalues EBANDS = -636.48026397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.44779856 eV
energy without entropy = 0.44506443 energy(sigma->0) = 0.44688718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9648454E+02 (-0.9617924E+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 = 903.00159248
-Hartree energ DENC = -2698.59802408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79694201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02730154
eigenvalues EBANDS = -732.98936751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03673757 eV
energy without entropy = -96.06403912 energy(sigma->0) = -96.04583809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4124171E+01 (-0.4114453E+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 = 903.00159248
-Hartree energ DENC = -2698.59802408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79694201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03204846
eigenvalues EBANDS = -737.11828582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16090896 eV
energy without entropy = -100.19295742 energy(sigma->0) = -100.17159178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8126359E-01 (-0.8122713E-01)
number of electron 50.0000016 magnetization
augmentation part 2.6659257 magnetization
Broyden mixing:
rms(total) = 0.22156E+01 rms(broyden)= 0.22146E+01
rms(prec ) = 0.27267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2698.59802408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79694201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03170303
eigenvalues EBANDS = -737.19920398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24217255 eV
energy without entropy = -100.27387558 energy(sigma->0) = -100.25274022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8563141E+01 (-0.3067343E+01)
number of electron 50.0000012 magnetization
augmentation part 2.1026426 magnetization
Broyden mixing:
rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2801.66217012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50940175
PAW double counting = 3097.37141355 -3035.77224225
entropy T*S EENTRO = 0.02749731
eigenvalues EBANDS = -630.78967595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67903203 eV
energy without entropy = -91.70652935 energy(sigma->0) = -91.68819780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8358795E+00 (-0.1798379E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0190418 magnetization
Broyden mixing:
rms(total) = 0.48210E+00 rms(broyden)= 0.48203E+00
rms(prec ) = 0.59160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
1.1308 1.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2828.11932401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58982586
PAW double counting = 4700.82191492 -4639.32555987
entropy T*S EENTRO = 0.02753114
eigenvalues EBANDS = -605.47428425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84315254 eV
energy without entropy = -90.87068368 energy(sigma->0) = -90.85232959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3982263E+00 (-0.5633554E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0413657 magnetization
Broyden mixing:
rms(total) = 0.16825E+00 rms(broyden)= 0.16823E+00
rms(prec ) = 0.23457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.1740 1.0946 1.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2843.92375146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85455709
PAW double counting = 5419.62949334 -5358.13930307
entropy T*S EENTRO = 0.02712551
eigenvalues EBANDS = -590.52979130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44492621 eV
energy without entropy = -90.47205172 energy(sigma->0) = -90.45396804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9459736E-01 (-0.1201377E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0450450 magnetization
Broyden mixing:
rms(total) = 0.46423E-01 rms(broyden)= 0.46398E-01
rms(prec ) = 0.95006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.3007 1.1533 1.1533 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2859.52940672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83427423
PAW double counting = 5715.03397314 -5653.59706313
entropy T*S EENTRO = 0.02526292
eigenvalues EBANDS = -575.75411297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35032885 eV
energy without entropy = -90.37559177 energy(sigma->0) = -90.35874982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8930045E-02 (-0.4104308E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0371109 magnetization
Broyden mixing:
rms(total) = 0.34947E-01 rms(broyden)= 0.34931E-01
rms(prec ) = 0.67737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
2.2197 1.5674 0.8956 1.0494 1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2866.10662901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12648447
PAW double counting = 5750.97746785 -5689.55353639
entropy T*S EENTRO = 0.02579740
eigenvalues EBANDS = -569.44772679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34139880 eV
energy without entropy = -90.36719620 energy(sigma->0) = -90.34999793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1915361E-02 (-0.8321082E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0386677 magnetization
Broyden mixing:
rms(total) = 0.16989E-01 rms(broyden)= 0.16972E-01
rms(prec ) = 0.44747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
2.4849 2.3758 1.0629 1.0629 0.8957 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2868.69453246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15866452
PAW double counting = 5717.27436385 -5655.82525843
entropy T*S EENTRO = 0.02695972
eigenvalues EBANDS = -566.92025504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34331416 eV
energy without entropy = -90.37027388 energy(sigma->0) = -90.35230073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2174225E-02 (-0.5023507E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0383398 magnetization
Broyden mixing:
rms(total) = 0.12634E-01 rms(broyden)= 0.12633E-01
rms(prec ) = 0.27185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
2.9540 2.6128 1.1784 1.1784 0.9900 0.9502 0.9502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2872.78808022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27587603
PAW double counting = 5709.20507168 -5647.74116710
entropy T*S EENTRO = 0.02681887
eigenvalues EBANDS = -562.96075132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34548839 eV
energy without entropy = -90.37230725 energy(sigma->0) = -90.35442801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.4718371E-02 (-0.4068721E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0381904 magnetization
Broyden mixing:
rms(total) = 0.92302E-02 rms(broyden)= 0.92215E-02
rms(prec ) = 0.16181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
3.2914 2.5820 2.2234 1.1158 1.1158 0.9097 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2874.77489911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28690616
PAW double counting = 5689.83168291 -5628.35669865
entropy T*S EENTRO = 0.02656237
eigenvalues EBANDS = -561.00050411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35020676 eV
energy without entropy = -90.37676913 energy(sigma->0) = -90.35906088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5032861E-02 (-0.1076846E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0372149 magnetization
Broyden mixing:
rms(total) = 0.51709E-02 rms(broyden)= 0.51701E-02
rms(prec ) = 0.83022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
4.3512 2.5968 2.2398 1.1579 1.1579 1.0479 0.9558 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2875.90770170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31376315
PAW double counting = 5697.74742219 -5636.27290711
entropy T*S EENTRO = 0.02666030
eigenvalues EBANDS = -559.89922012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35523962 eV
energy without entropy = -90.38189992 energy(sigma->0) = -90.36412639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1336344E-02 (-0.3835896E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0375113 magnetization
Broyden mixing:
rms(total) = 0.25678E-02 rms(broyden)= 0.25652E-02
rms(prec ) = 0.51592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8034
5.4048 2.6332 2.2836 1.3317 1.3317 1.1103 1.1103 0.9317 0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2876.15922607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31046369
PAW double counting = 5691.76697612 -5630.29139340
entropy T*S EENTRO = 0.02669580
eigenvalues EBANDS = -559.64683577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35657596 eV
energy without entropy = -90.38327176 energy(sigma->0) = -90.36547456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1856636E-02 (-0.2065685E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0377058 magnetization
Broyden mixing:
rms(total) = 0.12803E-02 rms(broyden)= 0.12797E-02
rms(prec ) = 0.27622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
5.7729 2.8662 2.5159 1.7003 0.9465 0.9465 1.1911 1.1911 0.9123 1.0620
1.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2876.18978172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30076548
PAW double counting = 5692.05805379 -5630.58260544
entropy T*S EENTRO = 0.02668328
eigenvalues EBANDS = -559.60829166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35843260 eV
energy without entropy = -90.38511588 energy(sigma->0) = -90.36732703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.8534364E-03 (-0.6773511E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0375598 magnetization
Broyden mixing:
rms(total) = 0.92898E-03 rms(broyden)= 0.92882E-03
rms(prec ) = 0.16523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
6.6704 3.1986 2.4623 2.2952 1.3454 1.3454 0.9482 0.9482 1.1032 1.1032
0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2876.25496534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30058738
PAW double counting = 5693.64441599 -5632.16945545
entropy T*S EENTRO = 0.02670251
eigenvalues EBANDS = -559.54331480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35928604 eV
energy without entropy = -90.38598855 energy(sigma->0) = -90.36818687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4437001E-03 (-0.6848372E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0375881 magnetization
Broyden mixing:
rms(total) = 0.86520E-03 rms(broyden)= 0.86469E-03
rms(prec ) = 0.12028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
6.8874 3.4673 2.5174 2.1147 1.1771 1.1771 1.0883 0.9363 1.0036 0.9511
0.9511 1.1418 1.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2876.22330590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29741414
PAW double counting = 5692.65501297 -5631.17949871
entropy T*S EENTRO = 0.02670275
eigenvalues EBANDS = -559.57279866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35972974 eV
energy without entropy = -90.38643249 energy(sigma->0) = -90.36863065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7380658E-04 (-0.6618194E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0376058 magnetization
Broyden mixing:
rms(total) = 0.35311E-03 rms(broyden)= 0.35293E-03
rms(prec ) = 0.59633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9716
7.3268 3.9727 2.4908 2.4908 1.3520 1.3520 0.9488 0.9488 1.4034 1.1492
1.1492 1.1255 0.9275 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2876.20992215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29709347
PAW double counting = 5693.27639546 -5631.80099165
entropy T*S EENTRO = 0.02669060
eigenvalues EBANDS = -559.58581294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35980354 eV
energy without entropy = -90.38649414 energy(sigma->0) = -90.36870041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1148704E-03 (-0.2807025E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0375881 magnetization
Broyden mixing:
rms(total) = 0.66500E-03 rms(broyden)= 0.66449E-03
rms(prec ) = 0.86936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9830
7.5959 4.5808 2.7247 2.5605 1.7164 1.0704 1.0704 1.2177 1.2177 1.1163
1.1163 0.9322 0.9322 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2876.19890201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29672767
PAW double counting = 5693.05529705 -5631.57977485
entropy T*S EENTRO = 0.02668723
eigenvalues EBANDS = -559.59669717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35991841 eV
energy without entropy = -90.38660564 energy(sigma->0) = -90.36881416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2480278E-04 (-0.4315680E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0375792 magnetization
Broyden mixing:
rms(total) = 0.25587E-03 rms(broyden)= 0.25577E-03
rms(prec ) = 0.34048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9646
7.7462 4.6422 2.6709 2.6709 1.9327 1.1555 1.1555 0.9478 0.9478 1.2774
1.2774 1.1063 1.1063 0.9401 0.9401 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2876.19725215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29691169
PAW double counting = 5692.76883972 -5631.29320892
entropy T*S EENTRO = 0.02669361
eigenvalues EBANDS = -559.59867084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35994322 eV
energy without entropy = -90.38663682 energy(sigma->0) = -90.36884108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1449556E-04 (-0.8128822E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0375938 magnetization
Broyden mixing:
rms(total) = 0.31557E-03 rms(broyden)= 0.31517E-03
rms(prec ) = 0.40390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9422
7.7713 4.8177 2.8778 2.5535 2.2454 1.0819 1.0819 0.9468 0.9468 1.2201
1.2201 1.2146 1.2146 0.8990 0.9719 0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2876.19739025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29703392
PAW double counting = 5692.69801747 -5631.22235526
entropy T*S EENTRO = 0.02669602
eigenvalues EBANDS = -559.59870329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35995771 eV
energy without entropy = -90.38665373 energy(sigma->0) = -90.36885638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5541148E-05 (-0.1665377E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0375938 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.00159248
-Hartree energ DENC = -2876.20271511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29736386
PAW double counting = 5692.81603949 -5631.34046375
entropy T*S EENTRO = 0.02669565
eigenvalues EBANDS = -559.59362707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35996325 eV
energy without entropy = -90.38665891 energy(sigma->0) = -90.36886180
--------------------------------------------------------------------------------------------------------
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 -79.7181 2 -79.5433 3 -79.6682 4 -79.5217 5 -93.1550
6 -93.0332 7 -92.9166 8 -92.6902 9 -39.7124 10 -39.6582
11 -39.6285 12 -39.6180 13 -39.5485 14 -39.4381 15 -39.6718
16 -39.5123 17 -39.4864 18 -43.7974
E-fermi : -5.7508 XC(G=0): -2.6626 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1805 2.00000
2 -23.9048 2.00000
3 -23.5843 2.00000
4 -23.3153 2.00000
5 -14.0600 2.00000
6 -13.2401 2.00000
7 -12.4355 2.00000
8 -11.4050 2.00000
9 -10.4458 2.00000
10 -9.9211 2.00000
11 -9.4261 2.00000
12 -9.2299 2.00000
13 -8.9674 2.00000
14 -8.7438 2.00000
15 -8.2232 2.00000
16 -8.0656 2.00000
17 -7.8223 2.00000
18 -7.4332 2.00000
19 -7.2099 2.00000
20 -6.9733 2.00000
21 -6.6601 2.00000
22 -6.3855 2.00007
23 -6.2497 2.00237
24 -6.0101 2.06948
25 -5.8897 1.91609
26 -0.0650 0.00000
27 0.1942 0.00000
28 0.5133 0.00000
29 0.6380 0.00000
30 0.7964 0.00000
31 1.1689 0.00000
32 1.4454 0.00000
33 1.4729 0.00000
34 1.6320 0.00000
35 1.6531 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1810 2.00000
2 -23.9052 2.00000
3 -23.5848 2.00000
4 -23.3157 2.00000
5 -14.0603 2.00000
6 -13.2405 2.00000
7 -12.4359 2.00000
8 -11.4055 2.00000
9 -10.4446 2.00000
10 -9.9224 2.00000
11 -9.4281 2.00000
12 -9.2298 2.00000
13 -8.9664 2.00000
14 -8.7446 2.00000
15 -8.2238 2.00000
16 -8.0661 2.00000
17 -7.8229 2.00000
18 -7.4334 2.00000
19 -7.2114 2.00000
20 -6.9751 2.00000
21 -6.6607 2.00000
22 -6.3862 2.00007
23 -6.2509 2.00231
24 -6.0054 2.07024
25 -5.8966 1.93931
26 0.0886 0.00000
27 0.2405 0.00000
28 0.4851 0.00000
29 0.5986 0.00000
30 0.7571 0.00000
31 0.9562 0.00000
32 1.3042 0.00000
33 1.4348 0.00000
34 1.6551 0.00000
35 1.7179 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1810 2.00000
2 -23.9052 2.00000
3 -23.5847 2.00000
4 -23.3158 2.00000
5 -14.0598 2.00000
6 -13.2404 2.00000
7 -12.4371 2.00000
8 -11.4059 2.00000
9 -10.4422 2.00000
10 -9.9221 2.00000
11 -9.4289 2.00000
12 -9.2338 2.00000
13 -8.9660 2.00000
14 -8.7415 2.00000
15 -8.2243 2.00000
16 -8.0675 2.00000
17 -7.8244 2.00000
18 -7.4328 2.00000
19 -7.2096 2.00000
20 -6.9774 2.00000
21 -6.6594 2.00000
22 -6.3864 2.00007
23 -6.2479 2.00247
24 -6.0096 2.06957
25 -5.8898 1.91620
26 -0.0176 0.00000
27 0.2324 0.00000
28 0.4725 0.00000
29 0.6453 0.00000
30 0.9220 0.00000
31 1.0283 0.00000
32 1.1363 0.00000
33 1.5579 0.00000
34 1.6423 0.00000
35 1.6958 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1812 2.00000
2 -23.9052 2.00000
3 -23.5847 2.00000
4 -23.3157 2.00000
5 -14.0603 2.00000
6 -13.2402 2.00000
7 -12.4361 2.00000
8 -11.4056 2.00000
9 -10.4457 2.00000
10 -9.9216 2.00000
11 -9.4270 2.00000
12 -9.2308 2.00000
13 -8.9664 2.00000
14 -8.7456 2.00000
15 -8.2212 2.00000
16 -8.0685 2.00000
17 -7.8228 2.00000
18 -7.4333 2.00000
19 -7.2123 2.00000
20 -6.9736 2.00000
21 -6.6595 2.00000
22 -6.3861 2.00007
23 -6.2506 2.00233
24 -6.0113 2.06923
25 -5.8908 1.91969
26 -0.0038 0.00000
27 0.2134 0.00000
28 0.5065 0.00000
29 0.6759 0.00000
30 0.7291 0.00000
31 1.1226 0.00000
32 1.2704 0.00000
33 1.5170 0.00000
34 1.5357 0.00000
35 1.7004 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1809 2.00000
2 -23.9052 2.00000
3 -23.5847 2.00000
4 -23.3158 2.00000
5 -14.0599 2.00000
6 -13.2403 2.00000
7 -12.4371 2.00000
8 -11.4061 2.00000
9 -10.4407 2.00000
10 -9.9229 2.00000
11 -9.4303 2.00000
12 -9.2332 2.00000
13 -8.9645 2.00000
14 -8.7418 2.00000
15 -8.2244 2.00000
16 -8.0676 2.00000
17 -7.8245 2.00000
18 -7.4324 2.00000
19 -7.2102 2.00000
20 -6.9785 2.00000
21 -6.6591 2.00000
22 -6.3863 2.00007
23 -6.2479 2.00247
24 -6.0043 2.07038
25 -5.8959 1.93680
26 0.1140 0.00000
27 0.2709 0.00000
28 0.5182 0.00000
29 0.5885 0.00000
30 0.8090 0.00000
31 1.0081 0.00000
32 1.2035 0.00000
33 1.3500 0.00000
34 1.4572 0.00000
35 1.6733 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1809 2.00000
2 -23.9051 2.00000
3 -23.5849 2.00000
4 -23.3158 2.00000
5 -14.0599 2.00000
6 -13.2401 2.00000
7 -12.4373 2.00000
8 -11.4060 2.00000
9 -10.4417 2.00000
10 -9.9221 2.00000
11 -9.4292 2.00000
12 -9.2342 2.00000
13 -8.9642 2.00000
14 -8.7428 2.00000
15 -8.2217 2.00000
16 -8.0700 2.00000
17 -7.8244 2.00000
18 -7.4324 2.00000
19 -7.2112 2.00000
20 -6.9768 2.00000
21 -6.6581 2.00000
22 -6.3865 2.00007
23 -6.2480 2.00247
24 -6.0101 2.06947
25 -5.8899 1.91671
26 0.0037 0.00000
27 0.2538 0.00000
28 0.5109 0.00000
29 0.6613 0.00000
30 0.8660 0.00000
31 1.0535 0.00000
32 1.2665 0.00000
33 1.3667 0.00000
34 1.5432 0.00000
35 1.6188 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1809 2.00000
2 -23.9053 2.00000
3 -23.5847 2.00000
4 -23.3158 2.00000
5 -14.0604 2.00000
6 -13.2402 2.00000
7 -12.4362 2.00000
8 -11.4056 2.00000
9 -10.4442 2.00000
10 -9.9225 2.00000
11 -9.4284 2.00000
12 -9.2302 2.00000
13 -8.9649 2.00000
14 -8.7457 2.00000
15 -8.2212 2.00000
16 -8.0687 2.00000
17 -7.8227 2.00000
18 -7.4328 2.00000
19 -7.2130 2.00000
20 -6.9747 2.00000
21 -6.6597 2.00000
22 -6.3862 2.00007
23 -6.2508 2.00232
24 -6.0057 2.07020
25 -5.8970 1.94058
26 0.0970 0.00000
27 0.2645 0.00000
28 0.5363 0.00000
29 0.6455 0.00000
30 0.7942 0.00000
31 1.0020 0.00000
32 1.2404 0.00000
33 1.3986 0.00000
34 1.4962 0.00000
35 1.6446 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1806 2.00000
2 -23.9048 2.00000
3 -23.5844 2.00000
4 -23.3154 2.00000
5 -14.0598 2.00000
6 -13.2398 2.00000
7 -12.4371 2.00000
8 -11.4057 2.00000
9 -10.4400 2.00000
10 -9.9228 2.00000
11 -9.4303 2.00000
12 -9.2332 2.00000
13 -8.9626 2.00000
14 -8.7426 2.00000
15 -8.2213 2.00000
16 -8.0697 2.00000
17 -7.8240 2.00000
18 -7.4311 2.00000
19 -7.2113 2.00000
20 -6.9775 2.00000
21 -6.6576 2.00000
22 -6.3860 2.00007
23 -6.2475 2.00249
24 -6.0041 2.07040
25 -5.8956 1.93589
26 0.1174 0.00000
27 0.2861 0.00000
28 0.5349 0.00000
29 0.5986 0.00000
30 0.8999 0.00000
31 1.0942 0.00000
32 1.2390 0.00000
33 1.3478 0.00000
34 1.3813 0.00000
35 1.6977 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
13.686 -16.770 -0.034 -0.015 0.006 0.043 0.019 -0.008
-16.770 20.578 0.044 0.019 -0.008 -0.055 -0.024 0.010
-0.034 0.044 -10.256 0.025 -0.048 12.669 -0.034 0.065
-0.015 0.019 0.025 -10.264 0.067 -0.034 12.681 -0.090
0.006 -0.008 -0.048 0.067 -10.338 0.065 -0.090 12.780
0.043 -0.055 12.669 -0.034 0.065 -15.570 0.046 -0.087
0.019 -0.024 -0.034 12.681 -0.090 0.046 -15.585 0.121
-0.008 0.010 0.065 -0.090 12.780 -0.087 0.121 -15.718
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.119 0.052 -0.023 0.048 0.021 -0.009
0.582 0.140 0.111 0.049 -0.021 0.021 0.010 -0.004
0.119 0.111 2.286 -0.052 0.097 0.287 -0.035 0.066
0.052 0.049 -0.052 2.308 -0.137 -0.035 0.299 -0.092
-0.023 -0.021 0.097 -0.137 2.450 0.066 -0.092 0.398
0.048 0.021 0.287 -0.035 0.066 0.041 -0.010 0.019
0.021 0.010 -0.035 0.299 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.066 -0.092 0.398 0.019 -0.026 0.073
------------------------ 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 -86.93933 980.98665 8.95223 2.73298 -151.80424 -637.89297
Hartree 674.60243 1403.85675 797.74216 4.70633 -77.75094 -466.81606
E(xc) -204.13753 -203.36834 -204.26680 -0.05209 -0.24272 -0.32102
Local -1171.42716 -2934.96030 -1398.78584 -14.66799 217.40466 1095.41140
n-local 16.29902 16.96008 16.34932 -0.60099 -0.17113 0.67421
augment 7.54818 6.24769 7.89557 0.56978 0.65265 0.16565
Kinetic 753.16907 719.14876 761.28569 6.91175 11.96491 8.47971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3522585 -3.5956441 -3.2946173 -0.4002268 0.0531944 -0.2990835
in kB -5.3709125 -5.7608594 -5.2785612 -0.6412343 0.0852269 -0.4791847
external PRESSURE = -5.4701111 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
-----------------------------------------------------------------------------------------------
-.438E+02 0.168E+03 0.546E+02 0.465E+02 -.182E+03 -.608E+02 -.256E+01 0.140E+02 0.617E+01 0.190E-03 0.208E-03 0.382E-03
-.162E+02 -.423E+02 0.132E+03 -.106E+01 0.394E+02 -.141E+03 0.174E+02 0.308E+01 0.929E+01 0.524E-03 0.295E-03 0.220E-03
0.462E+02 0.839E+02 -.166E+03 -.390E+02 -.922E+02 0.183E+03 -.709E+01 0.776E+01 -.173E+02 -.107E-04 -.436E-03 0.836E-03
-.155E+01 -.147E+03 0.578E+01 0.373E+02 0.139E+03 -.138E+02 -.361E+02 0.838E+01 0.796E+01 0.600E-03 0.265E-03 -.232E-04
0.101E+03 0.145E+03 -.467E-01 -.104E+03 -.147E+03 -.920E+00 0.240E+01 0.257E+01 0.106E+01 -.149E-02 0.552E-03 0.198E-02
-.160E+03 0.637E+02 0.352E+02 0.164E+03 -.638E+02 -.357E+02 -.408E+01 0.294E+00 0.507E+00 0.147E-02 0.488E-03 -.374E-03
0.100E+03 -.608E+02 -.136E+03 -.102E+03 0.629E+02 0.138E+03 0.185E+01 -.161E+01 -.241E+01 0.576E-03 -.102E-02 -.400E-03
-.525E+02 -.142E+03 0.498E+02 0.532E+02 0.146E+03 -.503E+02 -.525E+00 -.349E+01 0.733E+00 0.469E-04 0.546E-03 0.512E-04
0.545E+01 0.453E+02 -.209E+02 -.521E+01 -.480E+02 0.224E+02 -.242E+00 0.283E+01 -.142E+01 -.985E-04 -.270E-04 0.976E-04
0.446E+02 0.153E+02 0.274E+02 -.470E+02 -.152E+02 -.293E+02 0.246E+01 -.109E+00 0.194E+01 -.124E-03 -.176E-04 0.856E-04
-.306E+02 0.269E+02 0.368E+02 0.319E+02 -.287E+02 -.394E+02 -.132E+01 0.159E+01 0.249E+01 0.113E-03 -.253E-04 0.112E-05
-.457E+02 0.943E+00 -.265E+02 0.478E+02 -.413E+00 0.289E+02 -.214E+01 -.560E+00 -.224E+01 0.762E-04 -.738E-05 -.348E-04
0.496E+02 -.901E+01 -.129E+02 -.528E+02 0.922E+01 0.130E+02 0.311E+01 -.285E+00 0.236E-01 0.380E-05 -.543E-04 -.257E-05
-.698E+01 -.167E+02 -.473E+02 0.828E+01 0.175E+02 0.503E+02 -.131E+01 -.822E+00 -.284E+01 0.133E-04 -.560E-04 -.327E-04
0.246E+02 -.302E+02 0.220E+02 -.273E+02 0.316E+02 -.227E+02 0.272E+01 -.133E+01 0.756E+00 0.431E-04 0.650E-04 0.381E-04
-.295E+02 -.185E+02 0.301E+02 0.314E+02 0.190E+02 -.322E+02 -.207E+01 -.531E+00 0.212E+01 -.207E-04 0.662E-04 0.271E-04
-.251E+02 -.284E+02 -.228E+02 0.259E+02 0.293E+02 0.250E+02 -.104E+01 -.113E+01 -.255E+01 -.471E-04 0.476E-04 -.387E-04
0.630E+02 -.784E+02 0.321E+02 -.675E+02 0.836E+02 -.349E+02 0.479E+01 -.564E+01 0.294E+01 0.280E-03 -.224E-03 0.145E-03
-----------------------------------------------------------------------------------------------
0.238E+02 -.250E+02 -.727E+01 -.142E-13 -.114E-12 -.639E-13 -.238E+02 0.250E+02 0.728E+01 0.215E-02 0.665E-03 0.296E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60352 2.55669 4.92286 0.086018 -0.033309 -0.015371
5.24702 4.90408 3.77049 0.123650 0.263755 -0.037399
3.11299 3.50910 6.98548 0.065458 -0.469012 -0.269114
3.25974 6.04717 6.08312 -0.380657 0.303468 -0.081224
3.25638 2.34318 5.82505 -0.085020 0.138111 0.097225
5.81854 3.47390 4.32326 0.010624 0.128391 0.021058
2.64049 5.04719 7.26516 0.003908 0.497694 -0.054692
5.53886 6.53486 3.68068 0.172035 -0.072607 0.219008
3.36506 1.01727 6.49483 -0.004163 0.091265 0.026768
2.07949 2.39611 4.90995 -0.015430 -0.000590 0.035827
6.42102 2.74184 3.19005 0.034470 -0.144116 -0.115679
6.82896 3.73756 5.38376 0.019545 -0.030952 0.103881
1.15485 5.18330 7.24909 -0.024134 -0.079265 0.034639
3.22861 5.41983 8.57029 -0.008123 -0.013696 0.129424
4.24727 7.18008 3.32297 0.018848 0.087518 -0.020326
6.57205 6.79749 2.61680 -0.179296 -0.039448 0.084017
6.07949 7.10423 4.97863 -0.175895 -0.212875 -0.299620
2.64654 6.73128 5.73810 0.338162 -0.414331 0.141578
-----------------------------------------------------------------------------------
total drift: -0.003789 0.005741 0.011367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3599632520 eV
energy without entropy= -90.3866589065 energy(sigma->0) = -90.36886180
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.983 0.004 4.221
2 1.235 2.968 0.005 4.209
3 1.237 2.973 0.005 4.215
4 1.245 2.938 0.010 4.193
5 0.670 0.954 0.305 1.929
6 0.671 0.965 0.314 1.949
7 0.675 0.964 0.301 1.940
8 0.685 0.962 0.196 1.843
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.154 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.149 0.001 0.000 0.150
17 0.147 0.001 0.000 0.148
18 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 9.17 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.807
User time (sec): 159.939
System time (sec): 0.868
Elapsed time (sec): 160.990
Maximum memory used (kb): 892028.
Average memory used (kb): N/A
Minor page faults: 142739
Major page faults: 0
Voluntary context switches: 4972