./iterations/neb0_image01_iter72_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 23:50:11
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 0.241 0.473- 5 1.64 6 1.65
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.619- 18 0.98 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.331 0.430- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.264 0.515 0.722- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.319 0.126 0.642- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.490 0.746- 7 1.48
14 0.340 0.546 0.847- 7 1.49
15 0.388 0.670 0.345- 8 1.49
16 0.619 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.349 0.700 0.620- 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)
0.467880920 0.240824440 0.472759320
0.551660580 0.475200000 0.367654340
0.331768690 0.379548230 0.658749090
0.268760940 0.644202810 0.619239650
0.328381960 0.248967230 0.559400070
0.598536840 0.331390110 0.430462100
0.264132850 0.515392670 0.722481150
0.530198560 0.638111580 0.374186960
0.319482090 0.125874120 0.642340690
0.213216810 0.260031040 0.465686330
0.671279910 0.256796730 0.324544560
0.682389960 0.356287870 0.551307770
0.119955790 0.489624360 0.746406930
0.340421460 0.546243370 0.846703990
0.387530060 0.670108300 0.344993140
0.619367060 0.702781720 0.274065920
0.566218290 0.690780340 0.510017410
0.348903370 0.700353030 0.620058590
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)
0.46788092 0.24082444 0.47275932
0.55166058 0.47520000 0.36765434
0.33176869 0.37954823 0.65874909
0.26876094 0.64420281 0.61923965
0.32838196 0.24896723 0.55940007
0.59853684 0.33139011 0.43046210
0.26413285 0.51539267 0.72248115
0.53019856 0.63811158 0.37418696
0.31948209 0.12587412 0.64234069
0.21321681 0.26003104 0.46568633
0.67127991 0.25679673 0.32454456
0.68238996 0.35628787 0.55130777
0.11995579 0.48962436 0.74640693
0.34042146 0.54624337 0.84670399
0.38753006 0.67010830 0.34499314
0.61936706 0.70278172 0.27406592
0.56621829 0.69078034 0.51001741
0.34890337 0.70035303 0.62005859
position of ions in cartesian coordinates (Angst):
4.67880920 2.40824440 4.72759320
5.51660580 4.75200000 3.67654340
3.31768690 3.79548230 6.58749090
2.68760940 6.44202810 6.19239650
3.28381960 2.48967230 5.59400070
5.98536840 3.31390110 4.30462100
2.64132850 5.15392670 7.22481150
5.30198560 6.38111580 3.74186960
3.19482090 1.25874120 6.42340690
2.13216810 2.60031040 4.65686330
6.71279910 2.56796730 3.24544560
6.82389960 3.56287870 5.51307770
1.19955790 4.89624360 7.46406930
3.40421460 5.46243370 8.46703990
3.87530060 6.70108300 3.44993140
6.19367060 7.02781720 2.74065920
5.66218290 6.90780340 5.10017410
3.48903370 7.00353030 6.20058590
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664199E+03 (-0.1429593E+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 = 874.10151175
-Hartree energ DENC = -2668.98867445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86212932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00578371
eigenvalues EBANDS = -271.27407121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.41992969 eV
energy without entropy = 366.42571340 energy(sigma->0) = 366.42185759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630088E+03 (-0.3496014E+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 = 874.10151175
-Hartree energ DENC = -2668.98867445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86212932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226171
eigenvalues EBANDS = -634.29089308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41115324 eV
energy without entropy = 3.40889153 energy(sigma->0) = 3.41039934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9917024E+02 (-0.9882944E+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 = 874.10151175
-Hartree energ DENC = -2668.98867445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86212932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02026410
eigenvalues EBANDS = -733.47913389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75908519 eV
energy without entropy = -95.77934928 energy(sigma->0) = -95.76583989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4419250E+01 (-0.4409987E+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 = 874.10151175
-Hartree energ DENC = -2668.98867445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86212932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02619357
eigenvalues EBANDS = -737.90431359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17833540 eV
energy without entropy = -100.20452898 energy(sigma->0) = -100.18706659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8750892E-01 (-0.8745824E-01)
number of electron 50.0000136 magnetization
augmentation part 2.6688555 magnetization
Broyden mixing:
rms(total) = 0.22200E+01 rms(broyden)= 0.22190E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2668.98867445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86212932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02574829
eigenvalues EBANDS = -737.99137723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26584432 eV
energy without entropy = -100.29159262 energy(sigma->0) = -100.27442709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8591093E+01 (-0.3112376E+01)
number of electron 50.0000119 magnetization
augmentation part 2.1050737 magnetization
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11664E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2771.78739789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61101106
PAW double counting = 3103.74485204 -3042.15378521
entropy T*S EENTRO = 0.01803629
eigenvalues EBANDS = -631.84413068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67475144 eV
energy without entropy = -91.69278773 energy(sigma->0) = -91.68076354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8118325E+00 (-0.1810469E+00)
number of electron 50.0000117 magnetization
augmentation part 2.0197915 magnetization
Broyden mixing:
rms(total) = 0.48395E+00 rms(broyden)= 0.48388E+00
rms(prec ) = 0.59018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.1351 1.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2797.73088017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68268166
PAW double counting = 4721.51834878 -4660.03379143
entropy T*S EENTRO = 0.01685251
eigenvalues EBANDS = -607.05279327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86291897 eV
energy without entropy = -90.87977147 energy(sigma->0) = -90.86853647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3812629E+00 (-0.5599354E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0425825 magnetization
Broyden mixing:
rms(total) = 0.16741E+00 rms(broyden)= 0.16740E+00
rms(prec ) = 0.22778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2070 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2812.81417562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92794925
PAW double counting = 5440.44159486 -5378.95927036
entropy T*S EENTRO = 0.01635146
eigenvalues EBANDS = -592.83076863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48165610 eV
energy without entropy = -90.49800756 energy(sigma->0) = -90.48710659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8456394E-01 (-0.1367616E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0459616 magnetization
Broyden mixing:
rms(total) = 0.42977E-01 rms(broyden)= 0.42954E-01
rms(prec ) = 0.85189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
2.3627 1.1096 1.1096 1.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2828.81615330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95648239
PAW double counting = 5748.66788293 -5687.24029741
entropy T*S EENTRO = 0.01610455
eigenvalues EBANDS = -577.71777429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39709216 eV
energy without entropy = -90.41319671 energy(sigma->0) = -90.40246035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5624387E-02 (-0.4502498E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0350505 magnetization
Broyden mixing:
rms(total) = 0.31473E-01 rms(broyden)= 0.31460E-01
rms(prec ) = 0.53921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
2.2730 2.2730 0.8968 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2837.39895697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31604508
PAW double counting = 5783.11179215 -5721.69818910
entropy T*S EENTRO = 0.01586176
eigenvalues EBANDS = -569.47468363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39146777 eV
energy without entropy = -90.40732953 energy(sigma->0) = -90.39675503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3723394E-02 (-0.6547692E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0367360 magnetization
Broyden mixing:
rms(total) = 0.15244E-01 rms(broyden)= 0.15243E-01
rms(prec ) = 0.33504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.6781 1.9666 1.0795 1.0795 1.2202 1.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2838.64832555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28263477
PAW double counting = 5734.32408532 -5672.88000099
entropy T*S EENTRO = 0.01572518
eigenvalues EBANDS = -568.22597284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39519117 eV
energy without entropy = -90.41091635 energy(sigma->0) = -90.40043290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3493095E-02 (-0.7039683E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0413837 magnetization
Broyden mixing:
rms(total) = 0.12501E-01 rms(broyden)= 0.12491E-01
rms(prec ) = 0.22902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
2.6296 2.6296 0.9558 1.1327 1.1327 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2840.95511199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34597582
PAW double counting = 5729.18899350 -5667.73043986
entropy T*S EENTRO = 0.01560971
eigenvalues EBANDS = -566.00037438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39868426 eV
energy without entropy = -90.41429397 energy(sigma->0) = -90.40388750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2886473E-02 (-0.1213876E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0408613 magnetization
Broyden mixing:
rms(total) = 0.78922E-02 rms(broyden)= 0.78915E-02
rms(prec ) = 0.14782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
3.4570 2.4968 2.0527 0.9252 1.0860 1.0860 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2841.87097404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33096685
PAW double counting = 5708.81198229 -5647.34983152
entropy T*S EENTRO = 0.01560109
eigenvalues EBANDS = -565.07597837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40157074 eV
energy without entropy = -90.41717183 energy(sigma->0) = -90.40677110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2858464E-02 (-0.1643882E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0389898 magnetization
Broyden mixing:
rms(total) = 0.59441E-02 rms(broyden)= 0.59401E-02
rms(prec ) = 0.94301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
4.4110 2.5943 2.2472 1.1398 1.1398 1.0865 0.9136 1.0018 1.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.32365175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36807530
PAW double counting = 5721.39530668 -5659.93479859
entropy T*S EENTRO = 0.01555739
eigenvalues EBANDS = -563.66158119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40442920 eV
energy without entropy = -90.41998659 energy(sigma->0) = -90.40961500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2243565E-02 (-0.4381909E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0381185 magnetization
Broyden mixing:
rms(total) = 0.41413E-02 rms(broyden)= 0.41398E-02
rms(prec ) = 0.61504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7539
5.1127 2.6626 2.3359 1.0596 1.0596 1.3585 1.0801 1.0801 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.78314223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37725599
PAW double counting = 5724.58530318 -5663.12732290
entropy T*S EENTRO = 0.01551470
eigenvalues EBANDS = -563.21094445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40667277 eV
energy without entropy = -90.42218747 energy(sigma->0) = -90.41184433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1153766E-02 (-0.5447972E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0395649 magnetization
Broyden mixing:
rms(total) = 0.33800E-02 rms(broyden)= 0.33768E-02
rms(prec ) = 0.47569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8326
5.7429 2.9315 2.6138 1.6995 1.1226 1.1226 1.0378 1.0378 0.8806 0.9850
0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.79949221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36964211
PAW double counting = 5721.41472742 -5659.95348518
entropy T*S EENTRO = 0.01550082
eigenvalues EBANDS = -563.19138244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40782653 eV
energy without entropy = -90.42332735 energy(sigma->0) = -90.41299347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 823
total energy-change (2. order) :-0.9106314E-03 (-0.1833159E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0397766 magnetization
Broyden mixing:
rms(total) = 0.18849E-02 rms(broyden)= 0.18842E-02
rms(prec ) = 0.24694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
6.4159 3.0426 2.4905 2.0161 0.9799 0.9799 1.1213 1.1213 1.0008 1.0008
0.9701 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.85796044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36769934
PAW double counting = 5722.36015051 -5660.89866192
entropy T*S EENTRO = 0.01551309
eigenvalues EBANDS = -563.13214069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40873716 eV
energy without entropy = -90.42425025 energy(sigma->0) = -90.41390819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1907676E-03 (-0.4303661E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0398184 magnetization
Broyden mixing:
rms(total) = 0.13805E-02 rms(broyden)= 0.13801E-02
rms(prec ) = 0.18252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
6.6011 3.4246 2.5019 2.4114 1.5399 1.1146 1.1146 1.0713 1.0713 0.8991
0.8991 0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.79671836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36375599
PAW double counting = 5721.53122903 -5660.06909280
entropy T*S EENTRO = 0.01550983
eigenvalues EBANDS = -563.19027457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40892793 eV
energy without entropy = -90.42443776 energy(sigma->0) = -90.41409787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2406292E-03 (-0.5419865E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0393495 magnetization
Broyden mixing:
rms(total) = 0.57012E-03 rms(broyden)= 0.56917E-03
rms(prec ) = 0.78645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
7.2921 3.9677 2.6231 2.3601 1.6343 0.9661 0.9661 1.1066 1.1066 1.0611
1.0611 0.9538 0.8704 0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.81902738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36526079
PAW double counting = 5723.28383480 -5661.82225323
entropy T*S EENTRO = 0.01550744
eigenvalues EBANDS = -563.16915393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40916856 eV
energy without entropy = -90.42467600 energy(sigma->0) = -90.41433771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4051727E-04 (-0.3952439E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0393221 magnetization
Broyden mixing:
rms(total) = 0.49913E-03 rms(broyden)= 0.49906E-03
rms(prec ) = 0.65009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.4875 4.2313 2.6683 2.3293 2.0395 0.9745 0.9745 1.1210 1.1210 1.1850
1.1850 1.0188 1.0188 0.9191 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.80938160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36497972
PAW double counting = 5723.28364735 -5661.82213119
entropy T*S EENTRO = 0.01550565
eigenvalues EBANDS = -563.17849196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40920908 eV
energy without entropy = -90.42471473 energy(sigma->0) = -90.41437763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4553288E-04 (-0.8294552E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0393621 magnetization
Broyden mixing:
rms(total) = 0.16733E-03 rms(broyden)= 0.16699E-03
rms(prec ) = 0.22104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9666
7.7201 4.6772 2.7567 2.6044 2.0316 1.5672 0.9747 0.9747 1.1225 1.1225
1.1284 1.1284 0.9495 0.9495 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.79986320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36482667
PAW double counting = 5722.79341569 -5661.33194977
entropy T*S EENTRO = 0.01550305
eigenvalues EBANDS = -563.18784999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40925461 eV
energy without entropy = -90.42475766 energy(sigma->0) = -90.41442229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1308966E-04 (-0.2915365E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0394189 magnetization
Broyden mixing:
rms(total) = 0.17305E-03 rms(broyden)= 0.17295E-03
rms(prec ) = 0.22172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
7.8179 4.7739 2.7135 2.7135 2.1170 1.7940 0.9836 0.9836 1.1001 1.1001
1.0767 1.0767 0.9986 0.9986 0.9214 0.9214 0.8321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.79256332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36439711
PAW double counting = 5722.44908212 -5660.98755773
entropy T*S EENTRO = 0.01550280
eigenvalues EBANDS = -563.19479164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40926770 eV
energy without entropy = -90.42477050 energy(sigma->0) = -90.41443530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3004508E-05 (-0.6114669E-07)
number of electron 50.0000117 magnetization
augmentation part 2.0394189 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.10151175
-Hartree energ DENC = -2843.79255418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36437931
PAW double counting = 5722.43742524 -5660.97591465
entropy T*S EENTRO = 0.01550281
eigenvalues EBANDS = -563.19477218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40927070 eV
energy without entropy = -90.42477352 energy(sigma->0) = -90.41443831
--------------------------------------------------------------------------------------------------------
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 -79.6513 2 -79.6970 3 -79.6712 4 -79.6583 5 -93.1132
6 -93.0980 7 -92.9921 8 -92.8153 9 -39.6577 10 -39.6399
11 -39.6455 12 -39.6212 13 -39.6235 14 -39.6368 15 -39.7085
16 -39.7313 17 -39.8514 18 -43.8770
E-fermi : -5.7784 XC(G=0): -2.6518 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2069 2.00000
2 -24.0063 2.00000
3 -23.6654 2.00000
4 -23.3316 2.00000
5 -14.0616 2.00000
6 -13.4383 2.00000
7 -12.5733 2.00000
8 -11.5638 2.00000
9 -10.5507 2.00000
10 -9.7825 2.00000
11 -9.4426 2.00000
12 -9.3252 2.00000
13 -8.9895 2.00000
14 -8.6231 2.00000
15 -8.4576 2.00000
16 -8.2114 2.00000
17 -7.8789 2.00000
18 -7.6996 2.00000
19 -7.1018 2.00000
20 -6.9422 2.00000
21 -6.7259 2.00000
22 -6.5294 2.00000
23 -6.3402 2.00052
24 -6.1967 2.01177
25 -5.9424 1.98999
26 -0.0018 0.00000
27 0.0220 0.00000
28 0.5585 0.00000
29 0.6307 0.00000
30 0.7250 0.00000
31 1.1409 0.00000
32 1.3776 0.00000
33 1.5086 0.00000
34 1.6256 0.00000
35 1.7106 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0069 2.00000
3 -23.6658 2.00000
4 -23.3321 2.00000
5 -14.0618 2.00000
6 -13.4386 2.00000
7 -12.5738 2.00000
8 -11.5642 2.00000
9 -10.5502 2.00000
10 -9.7825 2.00000
11 -9.4446 2.00000
12 -9.3260 2.00000
13 -8.9894 2.00000
14 -8.6236 2.00000
15 -8.4574 2.00000
16 -8.2114 2.00000
17 -7.8800 2.00000
18 -7.7001 2.00000
19 -7.1043 2.00000
20 -6.9438 2.00000
21 -6.7267 2.00000
22 -6.5304 2.00000
23 -6.3422 2.00050
24 -6.1926 2.01263
25 -5.9463 1.99886
26 0.0318 0.00000
27 0.1239 0.00000
28 0.5568 0.00000
29 0.6716 0.00000
30 0.7745 0.00000
31 0.9398 0.00000
32 1.2769 0.00000
33 1.4511 0.00000
34 1.6532 0.00000
35 1.6984 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0069 2.00000
3 -23.6658 2.00000
4 -23.3320 2.00000
5 -14.0613 2.00000
6 -13.4383 2.00000
7 -12.5754 2.00000
8 -11.5646 2.00000
9 -10.5481 2.00000
10 -9.7826 2.00000
11 -9.4426 2.00000
12 -9.3281 2.00000
13 -8.9891 2.00000
14 -8.6223 2.00000
15 -8.4619 2.00000
16 -8.2134 2.00000
17 -7.8820 2.00000
18 -7.6995 2.00000
19 -7.1007 2.00000
20 -6.9439 2.00000
21 -6.7241 2.00000
22 -6.5334 2.00000
23 -6.3380 2.00055
24 -6.1972 2.01166
25 -5.9367 1.97569
26 -0.0100 0.00000
27 0.0517 0.00000
28 0.5095 0.00000
29 0.6614 0.00000
30 0.9443 0.00000
31 0.9819 0.00000
32 1.1237 0.00000
33 1.5056 0.00000
34 1.5671 0.00000
35 1.7101 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0068 2.00000
3 -23.6658 2.00000
4 -23.3320 2.00000
5 -14.0619 2.00000
6 -13.4384 2.00000
7 -12.5738 2.00000
8 -11.5646 2.00000
9 -10.5504 2.00000
10 -9.7832 2.00000
11 -9.4442 2.00000
12 -9.3254 2.00000
13 -8.9890 2.00000
14 -8.6228 2.00000
15 -8.4580 2.00000
16 -8.2123 2.00000
17 -7.8799 2.00000
18 -7.7004 2.00000
19 -7.1038 2.00000
20 -6.9407 2.00000
21 -6.7262 2.00000
22 -6.5306 2.00000
23 -6.3421 2.00050
24 -6.1976 2.01159
25 -5.9435 1.99265
26 0.0367 0.00000
27 0.1254 0.00000
28 0.4830 0.00000
29 0.6919 0.00000
30 0.7633 0.00000
31 1.0123 0.00000
32 1.2343 0.00000
33 1.4392 0.00000
34 1.5838 0.00000
35 1.7203 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0068 2.00000
3 -23.6659 2.00000
4 -23.3319 2.00000
5 -14.0613 2.00000
6 -13.4383 2.00000
7 -12.5755 2.00000
8 -11.5643 2.00000
9 -10.5473 2.00000
10 -9.7821 2.00000
11 -9.4442 2.00000
12 -9.3285 2.00000
13 -8.9885 2.00000
14 -8.6222 2.00000
15 -8.4614 2.00000
16 -8.2126 2.00000
17 -7.8825 2.00000
18 -7.6994 2.00000
19 -7.1026 2.00000
20 -6.9447 2.00000
21 -6.7240 2.00000
22 -6.5337 2.00000
23 -6.3394 2.00053
24 -6.1921 2.01273
25 -5.9399 1.98393
26 0.0184 0.00000
27 0.1214 0.00000
28 0.5847 0.00000
29 0.7165 0.00000
30 0.8385 0.00000
31 1.0249 0.00000
32 1.1986 0.00000
33 1.3051 0.00000
34 1.5463 0.00000
35 1.5620 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2073 2.00000
2 -24.0067 2.00000
3 -23.6658 2.00000
4 -23.3321 2.00000
5 -14.0614 2.00000
6 -13.4380 2.00000
7 -12.5756 2.00000
8 -11.5647 2.00000
9 -10.5476 2.00000
10 -9.7830 2.00000
11 -9.4437 2.00000
12 -9.3280 2.00000
13 -8.9881 2.00000
14 -8.6214 2.00000
15 -8.4620 2.00000
16 -8.2136 2.00000
17 -7.8825 2.00000
18 -7.6998 2.00000
19 -7.1018 2.00000
20 -6.9417 2.00000
21 -6.7236 2.00000
22 -6.5339 2.00000
23 -6.3392 2.00054
24 -6.1972 2.01167
25 -5.9365 1.97528
26 0.0609 0.00000
27 0.0982 0.00000
28 0.4979 0.00000
29 0.7012 0.00000
30 0.8214 0.00000
31 1.0319 0.00000
32 1.1587 0.00000
33 1.3605 0.00000
34 1.5015 0.00000
35 1.7355 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2073 2.00000
2 -24.0068 2.00000
3 -23.6657 2.00000
4 -23.3321 2.00000
5 -14.0618 2.00000
6 -13.4384 2.00000
7 -12.5740 2.00000
8 -11.5644 2.00000
9 -10.5497 2.00000
10 -9.7827 2.00000
11 -9.4457 2.00000
12 -9.3258 2.00000
13 -8.9885 2.00000
14 -8.6226 2.00000
15 -8.4575 2.00000
16 -8.2116 2.00000
17 -7.8805 2.00000
18 -7.7003 2.00000
19 -7.1056 2.00000
20 -6.9415 2.00000
21 -6.7258 2.00000
22 -6.5311 2.00000
23 -6.3435 2.00048
24 -6.1925 2.01265
25 -5.9465 1.99931
26 0.0457 0.00000
27 0.2151 0.00000
28 0.6053 0.00000
29 0.6792 0.00000
30 0.8270 0.00000
31 0.9724 0.00000
32 1.1997 0.00000
33 1.2959 0.00000
34 1.4363 0.00000
35 1.5952 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2070 2.00000
2 -24.0064 2.00000
3 -23.6654 2.00000
4 -23.3317 2.00000
5 -14.0612 2.00000
6 -13.4379 2.00000
7 -12.5753 2.00000
8 -11.5641 2.00000
9 -10.5466 2.00000
10 -9.7822 2.00000
11 -9.4449 2.00000
12 -9.3280 2.00000
13 -8.9872 2.00000
14 -8.6208 2.00000
15 -8.4610 2.00000
16 -8.2126 2.00000
17 -7.8826 2.00000
18 -7.6991 2.00000
19 -7.1033 2.00000
20 -6.9419 2.00000
21 -6.7227 2.00000
22 -6.5341 2.00000
23 -6.3400 2.00052
24 -6.1915 2.01286
25 -5.9394 1.98260
26 0.0728 0.00000
27 0.1676 0.00000
28 0.5813 0.00000
29 0.6451 0.00000
30 0.9351 0.00000
31 1.1058 0.00000
32 1.1715 0.00000
33 1.3117 0.00000
34 1.5039 0.00000
35 1.5725 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
13.673 -16.752 -0.046 -0.021 0.005 0.058 0.027 -0.006
-16.752 20.556 0.059 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.059 -10.243 0.011 -0.036 12.652 -0.014 0.048
-0.021 0.027 0.011 -10.243 0.060 -0.014 12.653 -0.080
0.005 -0.006 -0.036 0.060 -10.339 0.048 -0.080 12.780
0.058 -0.074 12.652 -0.014 0.048 -15.547 0.019 -0.065
0.027 -0.034 -0.014 12.653 -0.080 0.019 -15.547 0.107
-0.006 0.007 0.048 -0.080 12.780 -0.065 0.107 -15.718
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.162 0.073 -0.015 0.065 0.030 -0.006
0.570 0.140 0.151 0.069 -0.015 0.030 0.014 -0.003
0.162 0.151 2.270 -0.021 0.071 0.282 -0.014 0.049
0.073 0.069 -0.021 2.285 -0.119 -0.014 0.285 -0.082
-0.015 -0.015 0.071 -0.119 2.457 0.049 -0.083 0.412
0.065 0.030 0.282 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.082 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 4.02198 995.06808 -124.99060 -60.16578 -28.60350 -579.01779
Hartree 738.44506 1411.32441 694.03863 -60.47630 -14.91959 -423.91549
E(xc) -204.13743 -203.43583 -204.43260 0.07228 -0.00070 -0.27968
Local -1319.80785 -2958.07893 -1166.08421 128.66949 42.26783 992.53952
n-local 17.30741 16.62930 15.91632 0.58593 -0.55952 -0.21950
augment 7.02318 6.37619 8.29408 -0.63627 0.13801 0.36300
Kinetic 746.30279 721.48738 766.85237 -8.15997 1.42998 10.28156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3118040 -3.0963392 -2.8729442 -0.1106204 -0.2474950 -0.2483820
in kB -5.3060972 -4.9608844 -4.6029661 -0.1772335 -0.3965309 -0.3979520
external PRESSURE = -4.9566493 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
-----------------------------------------------------------------------------------------------
-.322E+02 0.186E+03 0.620E+02 0.340E+02 -.205E+03 -.707E+02 -.187E+01 0.190E+02 0.871E+01 0.107E-03 -.351E-03 0.325E-03
-.589E+02 -.434E+02 0.134E+03 0.540E+02 0.392E+02 -.149E+03 0.492E+01 0.421E+01 0.142E+02 0.411E-03 0.323E-03 0.613E-03
0.139E+02 0.477E+02 -.126E+03 -.317E+00 -.484E+02 0.134E+03 -.136E+02 0.764E+00 -.758E+01 -.210E-03 -.338E-03 0.245E-03
0.111E+03 -.155E+03 0.269E+02 -.142E+03 0.158E+03 -.473E+02 0.322E+02 -.272E+01 0.204E+02 -.199E-03 0.518E-03 0.237E-03
0.117E+03 0.132E+03 -.138E+01 -.119E+03 -.134E+03 0.115E+01 0.284E+01 0.212E+01 0.235E+00 -.344E-03 -.377E-03 0.216E-03
-.163E+03 0.641E+02 0.185E+02 0.166E+03 -.649E+02 -.179E+02 -.350E+01 0.789E+00 -.561E+00 0.609E-03 -.821E-03 0.447E-03
0.784E+02 -.260E+02 -.147E+03 -.801E+02 0.274E+02 0.150E+03 0.161E+01 -.149E+01 -.287E+01 -.160E-03 0.384E-03 0.116E-03
-.204E+02 -.144E+03 0.438E+02 0.199E+02 0.148E+03 -.441E+02 0.509E+00 -.335E+01 0.235E+00 -.129E-03 0.123E-02 0.106E-03
0.119E+02 0.426E+02 -.253E+02 -.121E+02 -.453E+02 0.271E+02 0.190E+00 0.263E+01 -.178E+01 -.467E-04 -.582E-04 0.245E-04
0.443E+02 0.124E+02 0.284E+02 -.468E+02 -.122E+02 -.304E+02 0.244E+01 -.234E+00 0.200E+01 -.341E-04 -.542E-04 0.645E-04
-.336E+02 0.268E+02 0.331E+02 0.352E+02 -.284E+02 -.354E+02 -.156E+01 0.160E+01 0.230E+01 0.564E-04 -.968E-04 0.111E-04
-.419E+02 0.126E+01 -.318E+02 0.436E+02 -.754E+00 0.343E+02 -.176E+01 -.519E+00 -.255E+01 0.582E-04 -.496E-04 0.484E-04
0.479E+02 0.343E+01 -.210E+02 -.511E+02 -.396E+01 0.215E+02 0.312E+01 0.542E+00 -.515E+00 -.198E-04 0.510E-05 0.268E-04
-.129E+02 -.123E+02 -.466E+02 0.145E+02 0.129E+02 0.492E+02 -.160E+01 -.639E+00 -.263E+01 -.390E-05 0.350E-04 0.369E-04
0.299E+02 -.232E+02 0.232E+02 -.329E+02 0.239E+02 -.238E+02 0.303E+01 -.655E+00 0.602E+00 0.320E-04 0.118E-03 0.184E-04
-.246E+02 -.266E+02 0.290E+02 0.265E+02 0.280E+02 -.311E+02 -.188E+01 -.136E+01 0.211E+01 -.281E-04 0.106E-03 0.756E-05
-.217E+02 -.290E+02 -.243E+02 0.224E+02 0.301E+02 0.270E+02 -.790E+00 -.106E+01 -.269E+01 -.369E-04 0.957E-04 -.297E-05
-.626E+02 -.708E+02 -.586E+01 0.688E+02 0.754E+02 0.573E+01 -.648E+01 -.479E+01 0.985E-01 -.151E-03 -.259E-04 0.311E-04
-----------------------------------------------------------------------------------------------
-.179E+02 -.148E+02 -.297E+02 -.568E-13 -.142E-13 0.266E-13 0.179E+02 0.148E+02 0.297E+02 -.891E-04 0.643E-03 0.257E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67881 2.40824 4.72759 0.000761 0.031194 0.004160
5.51661 4.75200 3.67654 -0.002979 0.029071 -0.010650
3.31769 3.79548 6.58749 0.030250 0.044246 0.022082
2.68761 6.44203 6.19240 0.312170 0.250720 0.007211
3.28382 2.48967 5.59400 -0.001933 0.001809 0.004987
5.98537 3.31390 4.30462 -0.018968 0.005152 0.001978
2.64133 5.15393 7.22481 -0.035925 -0.087110 0.064059
5.30199 6.38112 3.74187 -0.006169 -0.012914 -0.041734
3.19482 1.25874 6.42341 0.006065 -0.011004 -0.003163
2.13217 2.60031 4.65686 0.000355 -0.009001 -0.022598
6.71280 2.56797 3.24545 -0.001919 -0.012038 0.042070
6.82390 3.56288 5.51308 0.010960 -0.016525 -0.023581
1.19956 4.89624 7.46407 -0.028498 0.011740 0.022492
3.40421 5.46243 8.46704 -0.017071 -0.015116 0.001815
3.87530 6.70108 3.44993 0.057577 0.010108 -0.011963
6.19367 7.02782 2.74066 0.016842 0.025652 -0.029284
5.66218 6.90780 5.10017 -0.040334 -0.021725 0.006282
3.48903 7.00353 6.20059 -0.281185 -0.224260 -0.034163
-----------------------------------------------------------------------------------
total drift: -0.010954 0.007167 0.012102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4092707041 eV
energy without entropy= -90.4247735160 energy(sigma->0) = -90.41443831
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.970 0.005 4.213
2 1.232 2.980 0.005 4.217
3 1.234 2.978 0.004 4.216
4 1.246 2.940 0.010 4.197
5 0.671 0.957 0.307 1.935
6 0.671 0.956 0.308 1.935
7 0.674 0.962 0.301 1.937
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
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): 160.924
User time (sec): 160.068
System time (sec): 0.856
Elapsed time (sec): 161.052
Maximum memory used (kb): 892512.
Average memory used (kb): N/A
Minor page faults: 146059
Major page faults: 0
Voluntary context switches: 2797