./iterations/neb0_image04_iter247_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 08:02:12
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 0.465 0.261 0.491- 6 1.64 5 1.64
2 0.555 0.505 0.426- 6 1.64 8 1.64
3 0.286 0.347 0.676- 7 1.64 5 1.64
4 0.245 0.581 0.555- 18 0.97 7 1.66
5 0.325 0.229 0.569- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.597 0.348 0.447- 11 1.50 12 1.50 1 1.64 2 1.64
7 0.244 0.503 0.701- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.578 0.665 0.400- 16 1.49 17 1.50 15 1.50 2 1.64
9 0.343 0.104 0.646- 5 1.48
10 0.217 0.215 0.467- 5 1.49
11 0.648 0.290 0.319- 6 1.50
12 0.701 0.341 0.555- 6 1.50
13 0.106 0.511 0.758- 7 1.49
14 0.344 0.560 0.796- 7 1.49
15 0.452 0.738 0.434- 8 1.50
16 0.614 0.690 0.257- 8 1.49
17 0.690 0.716 0.485- 8 1.50
18 0.198 0.665 0.548- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465466450 0.261166020 0.491339420
0.554554780 0.504761070 0.425693370
0.286435980 0.347425690 0.675982400
0.245190010 0.581001620 0.554968690
0.324849970 0.229340930 0.568786460
0.596792180 0.348148540 0.447303150
0.244029480 0.503377990 0.701326100
0.578187130 0.665312080 0.399969460
0.343270220 0.104490410 0.646162610
0.217496550 0.214628450 0.467014310
0.647808750 0.290038670 0.319219670
0.700734780 0.341182930 0.555101310
0.106422100 0.511047470 0.757764330
0.344210060 0.560216240 0.795629760
0.452070990 0.738463930 0.434222910
0.614479780 0.690425770 0.257204070
0.690051160 0.716102030 0.485472020
0.198035610 0.665387980 0.547898180
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)
0.46546645 0.26116602 0.49133942
0.55455478 0.50476107 0.42569337
0.28643598 0.34742569 0.67598240
0.24519001 0.58100162 0.55496869
0.32484997 0.22934093 0.56878646
0.59679218 0.34814854 0.44730315
0.24402948 0.50337799 0.70132610
0.57818713 0.66531208 0.39996946
0.34327022 0.10449041 0.64616261
0.21749655 0.21462845 0.46701431
0.64780875 0.29003867 0.31921967
0.70073478 0.34118293 0.55510131
0.10642210 0.51104747 0.75776433
0.34421006 0.56021624 0.79562976
0.45207099 0.73846393 0.43422291
0.61447978 0.69042577 0.25720407
0.69005116 0.71610203 0.48547202
0.19803561 0.66538798 0.54789818
position of ions in cartesian coordinates (Angst):
4.65466450 2.61166020 4.91339420
5.54554780 5.04761070 4.25693370
2.86435980 3.47425690 6.75982400
2.45190010 5.81001620 5.54968690
3.24849970 2.29340930 5.68786460
5.96792180 3.48148540 4.47303150
2.44029480 5.03377990 7.01326100
5.78187130 6.65312080 3.99969460
3.43270220 1.04490410 6.46162610
2.17496550 2.14628450 4.67014310
6.47808750 2.90038670 3.19219670
7.00734780 3.41182930 5.55101310
1.06422100 5.11047470 7.57764330
3.44210060 5.60216240 7.95629760
4.52070990 7.38463930 4.34222910
6.14479780 6.90425770 2.57204070
6.90051160 7.16102030 4.85472020
1.98035610 6.65387980 5.47898180
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4061 (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) : 0.3671383E+03 (-0.1429585E+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 = 885.58507459
-Hartree energ DENC = -2679.53643092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80170678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00665702
eigenvalues EBANDS = -271.44348823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.13833723 eV
energy without entropy = 367.13168020 energy(sigma->0) = 367.13611822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3660496E+03 (-0.3548905E+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 = 885.58507459
-Hartree energ DENC = -2679.53643092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80170678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00328891
eigenvalues EBANDS = -637.48973027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.08872707 eV
energy without entropy = 1.08543817 energy(sigma->0) = 1.08763077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9721985E+02 (-0.9693281E+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 = 885.58507459
-Hartree energ DENC = -2679.53643092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80170678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02482622
eigenvalues EBANDS = -734.73111992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.13112526 eV
energy without entropy = -96.15595148 energy(sigma->0) = -96.13940066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4169485E+01 (-0.4160566E+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 = 885.58507459
-Hartree energ DENC = -2679.53643092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80170678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02779639
eigenvalues EBANDS = -738.90357461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30060978 eV
energy without entropy = -100.32840617 energy(sigma->0) = -100.30987524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8163687E-01 (-0.8160557E-01)
number of electron 49.9999837 magnetization
augmentation part 2.6852628 magnetization
Broyden mixing:
rms(total) = 0.22329E+01 rms(broyden)= 0.22318E+01
rms(prec ) = 0.27464E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2679.53643092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80170678
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02767381
eigenvalues EBANDS = -738.98508890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38224665 eV
energy without entropy = -100.40992046 energy(sigma->0) = -100.39147125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8704120E+01 (-0.3124339E+01)
number of electron 49.9999862 magnetization
augmentation part 2.1204627 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2783.72349478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57145854
PAW double counting = 3114.29874764 -3052.73111714
entropy T*S EENTRO = 0.02603145
eigenvalues EBANDS = -631.33997793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67812643 eV
energy without entropy = -91.70415789 energy(sigma->0) = -91.68680359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8551621E+00 (-0.1807659E+00)
number of electron 49.9999863 magnetization
augmentation part 2.0366904 magnetization
Broyden mixing:
rms(total) = 0.48490E+00 rms(broyden)= 0.48480E+00
rms(prec ) = 0.59659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1183 1.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2810.26025517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67122359
PAW double counting = 4738.48685689 -4677.03834279
entropy T*S EENTRO = 0.02669880
eigenvalues EBANDS = -605.92937140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82296430 eV
energy without entropy = -90.84966309 energy(sigma->0) = -90.83186390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4049970E+00 (-0.5437882E-01)
number of electron 49.9999863 magnetization
augmentation part 2.0546749 magnetization
Broyden mixing:
rms(total) = 0.18115E+00 rms(broyden)= 0.18109E+00
rms(prec ) = 0.25154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
2.0721 1.0587 1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2826.14917908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94471914
PAW double counting = 5456.68440957 -5395.24862605
entropy T*S EENTRO = 0.02594750
eigenvalues EBANDS = -590.89546416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41796730 eV
energy without entropy = -90.44391480 energy(sigma->0) = -90.42661647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9072135E-01 (-0.1442991E-01)
number of electron 49.9999862 magnetization
augmentation part 2.0651692 magnetization
Broyden mixing:
rms(total) = 0.63309E-01 rms(broyden)= 0.63178E-01
rms(prec ) = 0.11766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
2.2652 1.1154 1.1154 0.7521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2839.70607884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81732387
PAW double counting = 5754.45719588 -5693.06513008
entropy T*S EENTRO = 0.02638621
eigenvalues EBANDS = -578.07716878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32724595 eV
energy without entropy = -90.35363216 energy(sigma->0) = -90.33604135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1872762E-01 (-0.4408488E-02)
number of electron 49.9999863 magnetization
augmentation part 2.0574355 magnetization
Broyden mixing:
rms(total) = 0.36651E-01 rms(broyden)= 0.36639E-01
rms(prec ) = 0.73783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
2.2099 1.5953 1.0320 1.0320 0.7498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2846.82574880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17493768
PAW double counting = 5821.14753853 -5759.78113381
entropy T*S EENTRO = 0.02438858
eigenvalues EBANDS = -571.26872629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30851833 eV
energy without entropy = -90.33290691 energy(sigma->0) = -90.31664786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1880573E-02 (-0.1729619E-02)
number of electron 49.9999864 magnetization
augmentation part 2.0505872 magnetization
Broyden mixing:
rms(total) = 0.28640E-01 rms(broyden)= 0.28592E-01
rms(prec ) = 0.55540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
2.3359 2.3359 1.0448 1.0448 0.7694 0.7694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2851.59819630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31025934
PAW double counting = 5793.15208740 -5731.77120096
entropy T*S EENTRO = 0.02403752
eigenvalues EBANDS = -566.64761170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31039891 eV
energy without entropy = -90.33443643 energy(sigma->0) = -90.31841141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2392835E-02 (-0.3912994E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0529552 magnetization
Broyden mixing:
rms(total) = 0.15508E-01 rms(broyden)= 0.15437E-01
rms(prec ) = 0.33611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
2.5447 2.5447 1.1767 1.1767 0.9693 0.7088 0.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2854.40250507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36731136
PAW double counting = 5761.13315128 -5699.72913661
entropy T*S EENTRO = 0.02463320
eigenvalues EBANDS = -563.92647168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31279174 eV
energy without entropy = -90.33742494 energy(sigma->0) = -90.32100281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3313931E-02 (-0.3387581E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0553599 magnetization
Broyden mixing:
rms(total) = 0.11537E-01 rms(broyden)= 0.11516E-01
rms(prec ) = 0.22021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
2.8422 2.4543 1.5212 1.1270 1.1270 0.9173 0.6977 0.6977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2855.93993246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38302492
PAW double counting = 5745.54345186 -5684.12318326
entropy T*S EENTRO = 0.02404609
eigenvalues EBANDS = -562.42373860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31610567 eV
energy without entropy = -90.34015176 energy(sigma->0) = -90.32412103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.3367307E-02 (-0.1626922E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0541086 magnetization
Broyden mixing:
rms(total) = 0.53763E-02 rms(broyden)= 0.53636E-02
rms(prec ) = 0.12067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6167
4.3335 2.5141 2.1422 1.1352 1.1352 0.9986 0.9206 0.6853 0.6853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2857.66993503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42535413
PAW double counting = 5748.16177203 -5686.74384664
entropy T*S EENTRO = 0.02423673
eigenvalues EBANDS = -560.73727999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31947298 eV
energy without entropy = -90.34370971 energy(sigma->0) = -90.32755189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2962552E-02 (-0.8755351E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0527652 magnetization
Broyden mixing:
rms(total) = 0.50461E-02 rms(broyden)= 0.50400E-02
rms(prec ) = 0.84520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6240
4.5413 2.6105 2.3136 1.0802 1.0802 1.1537 1.1537 0.9273 0.6896 0.6896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2858.57195858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43003349
PAW double counting = 5745.60936886 -5684.19065972
entropy T*S EENTRO = 0.02407543
eigenvalues EBANDS = -559.84352080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32243553 eV
energy without entropy = -90.34651096 energy(sigma->0) = -90.33046067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2148514E-02 (-0.4865343E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0540618 magnetization
Broyden mixing:
rms(total) = 0.41287E-02 rms(broyden)= 0.41157E-02
rms(prec ) = 0.70827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7413
5.7802 2.8087 2.3447 1.8369 1.1234 1.1234 0.6932 0.6932 0.9511 0.9511
0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2858.63905190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42053544
PAW double counting = 5744.39916925 -5682.97863255
entropy T*S EENTRO = 0.02428489
eigenvalues EBANDS = -559.77111495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32458405 eV
energy without entropy = -90.34886894 energy(sigma->0) = -90.33267901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1290049E-02 (-0.2959687E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0544030 magnetization
Broyden mixing:
rms(total) = 0.38080E-02 rms(broyden)= 0.38059E-02
rms(prec ) = 0.51693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
5.9995 2.9460 2.1969 2.1969 1.1210 1.1210 0.8801 0.8801 0.9305 0.8576
0.6867 0.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2858.60376461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41125975
PAW double counting = 5742.81472589 -5681.39394143
entropy T*S EENTRO = 0.02417384
eigenvalues EBANDS = -559.79855331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32587410 eV
energy without entropy = -90.35004793 energy(sigma->0) = -90.33393204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4137346E-03 (-0.9610181E-05)
number of electron 49.9999863 magnetization
augmentation part 2.0540465 magnetization
Broyden mixing:
rms(total) = 0.14402E-02 rms(broyden)= 0.14386E-02
rms(prec ) = 0.21187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
6.4427 3.2831 2.2370 2.2370 1.0778 1.0778 1.1839 1.1839 1.0303 0.6892
0.6892 0.8105 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2858.64058611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41229651
PAW double counting = 5744.89668402 -5683.47635274
entropy T*S EENTRO = 0.02414927
eigenvalues EBANDS = -559.76270457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32628783 eV
energy without entropy = -90.35043710 energy(sigma->0) = -90.33433759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3144348E-03 (-0.1213608E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0535985 magnetization
Broyden mixing:
rms(total) = 0.15547E-02 rms(broyden)= 0.15518E-02
rms(prec ) = 0.20269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7473
6.7774 3.4555 2.5032 2.2009 1.5057 0.9195 0.9195 1.0689 1.0689 0.6899
0.6899 0.9424 0.9424 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2858.67174910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41408349
PAW double counting = 5746.65165402 -5685.23157918
entropy T*S EENTRO = 0.02412204
eigenvalues EBANDS = -559.73335932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32660226 eV
energy without entropy = -90.35072430 energy(sigma->0) = -90.33464294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1204265E-03 (-0.9234767E-06)
number of electron 49.9999863 magnetization
augmentation part 2.0535621 magnetization
Broyden mixing:
rms(total) = 0.13442E-02 rms(broyden)= 0.13441E-02
rms(prec ) = 0.17202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8236
7.2728 3.8021 2.4881 2.4881 1.7877 1.0934 1.0934 1.1669 1.1669 1.0919
0.9413 0.6902 0.6902 0.7903 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2858.68129777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41484947
PAW double counting = 5746.54405439 -5685.12409059
entropy T*S EENTRO = 0.02412124
eigenvalues EBANDS = -559.72458522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32672269 eV
energy without entropy = -90.35084393 energy(sigma->0) = -90.33476311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.9127285E-04 (-0.4087476E-05)
number of electron 49.9999863 magnetization
augmentation part 2.0535732 magnetization
Broyden mixing:
rms(total) = 0.67327E-03 rms(broyden)= 0.67216E-03
rms(prec ) = 0.93717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
7.5067 4.4067 2.5762 2.5762 1.8390 1.4666 1.0639 1.0639 1.1160 1.1160
0.6888 0.6888 0.9099 0.9099 0.8072 0.8072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2858.66418920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41401987
PAW double counting = 5745.15969833 -5683.73970264
entropy T*S EENTRO = 0.02412144
eigenvalues EBANDS = -559.74098754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32681396 eV
energy without entropy = -90.35093540 energy(sigma->0) = -90.33485444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2112884E-04 (-0.4959081E-06)
number of electron 49.9999863 magnetization
augmentation part 2.0536473 magnetization
Broyden mixing:
rms(total) = 0.27840E-03 rms(broyden)= 0.27755E-03
rms(prec ) = 0.36503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
7.6632 4.5885 2.7039 2.5083 1.9863 1.0741 1.0741 1.4405 1.1110 1.1110
0.6892 0.6892 0.9897 0.9897 0.9001 0.9001 0.7502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2858.65726304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41362112
PAW double counting = 5744.83300854 -5683.41292821
entropy T*S EENTRO = 0.02413209
eigenvalues EBANDS = -559.74763137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32683509 eV
energy without entropy = -90.35096718 energy(sigma->0) = -90.33487912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.8954254E-05 (-0.3468344E-06)
number of electron 49.9999863 magnetization
augmentation part 2.0536473 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.58507459
-Hartree energ DENC = -2858.65574893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41359401
PAW double counting = 5744.71502620 -5683.29488730
entropy T*S EENTRO = 0.02413647
eigenvalues EBANDS = -559.74919027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32684405 eV
energy without entropy = -90.35098051 energy(sigma->0) = -90.33488954
--------------------------------------------------------------------------------------------------------
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 -79.6443 2 -79.5972 3 -79.6432 4 -79.5608 5 -93.0640
6 -93.0869 7 -92.9444 8 -92.6578 9 -39.6123 10 -39.6024
11 -39.5587 12 -39.5447 13 -39.5135 14 -39.4816 15 -39.5390
16 -39.5813 17 -39.5684 18 -43.9790
E-fermi : -5.6886 XC(G=0): -2.6705 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1937 2.00000
2 -23.9363 2.00000
3 -23.6044 2.00000
4 -23.2946 2.00000
5 -14.1236 2.00000
6 -13.3960 2.00000
7 -12.4890 2.00000
8 -11.4974 2.00000
9 -10.4198 2.00000
10 -9.8559 2.00000
11 -9.3886 2.00000
12 -9.2923 2.00000
13 -8.7677 2.00000
14 -8.6483 2.00000
15 -8.4653 2.00000
16 -8.0224 2.00000
17 -7.8443 2.00000
18 -7.3339 2.00000
19 -7.1930 2.00000
20 -7.1199 2.00000
21 -6.6951 2.00000
22 -6.3621 2.00002
23 -6.2037 2.00164
24 -5.8719 2.02827
25 -5.8438 1.96737
26 -0.0893 0.00000
27 0.1617 0.00000
28 0.4980 0.00000
29 0.6352 0.00000
30 0.9688 0.00000
31 1.1816 0.00000
32 1.3925 0.00000
33 1.5015 0.00000
34 1.6052 0.00000
35 1.7510 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9368 2.00000
3 -23.6049 2.00000
4 -23.2952 2.00000
5 -14.1238 2.00000
6 -13.3963 2.00000
7 -12.4893 2.00000
8 -11.4983 2.00000
9 -10.4182 2.00000
10 -9.8571 2.00000
11 -9.3882 2.00000
12 -9.2961 2.00000
13 -8.7678 2.00000
14 -8.6461 2.00000
15 -8.4661 2.00000
16 -8.0237 2.00000
17 -7.8452 2.00000
18 -7.3334 2.00000
19 -7.1928 2.00000
20 -7.1219 2.00000
21 -6.6968 2.00000
22 -6.3642 2.00002
23 -6.2043 2.00162
24 -5.8683 2.02239
25 -5.8503 1.98448
26 0.1108 0.00000
27 0.2178 0.00000
28 0.4646 0.00000
29 0.5701 0.00000
30 0.8973 0.00000
31 1.0250 0.00000
32 1.3837 0.00000
33 1.4510 0.00000
34 1.6074 0.00000
35 1.6508 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1942 2.00000
2 -23.9367 2.00000
3 -23.6049 2.00000
4 -23.2953 2.00000
5 -14.1234 2.00000
6 -13.3964 2.00000
7 -12.4907 2.00000
8 -11.4979 2.00000
9 -10.4149 2.00000
10 -9.8585 2.00000
11 -9.3946 2.00000
12 -9.2931 2.00000
13 -8.7668 2.00000
14 -8.6427 2.00000
15 -8.4671 2.00000
16 -8.0241 2.00000
17 -7.8495 2.00000
18 -7.3301 2.00000
19 -7.1972 2.00000
20 -7.1198 2.00000
21 -6.6951 2.00000
22 -6.3617 2.00002
23 -6.2065 2.00154
24 -5.8726 2.02952
25 -5.8414 1.96067
26 -0.0141 0.00000
27 0.2529 0.00000
28 0.4860 0.00000
29 0.6846 0.00000
30 0.8593 0.00000
31 1.0163 0.00000
32 1.1544 0.00000
33 1.5526 0.00000
34 1.6871 0.00000
35 1.7684 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1943 2.00000
2 -23.9367 2.00000
3 -23.6048 2.00000
4 -23.2952 2.00000
5 -14.1238 2.00000
6 -13.3962 2.00000
7 -12.4894 2.00000
8 -11.4980 2.00000
9 -10.4198 2.00000
10 -9.8565 2.00000
11 -9.3890 2.00000
12 -9.2929 2.00000
13 -8.7680 2.00000
14 -8.6485 2.00000
15 -8.4658 2.00000
16 -8.0236 2.00000
17 -7.8449 2.00000
18 -7.3344 2.00000
19 -7.1931 2.00000
20 -7.1213 2.00000
21 -6.6957 2.00000
22 -6.3625 2.00002
23 -6.2047 2.00160
24 -5.8718 2.02817
25 -5.8456 1.97219
26 -0.0367 0.00000
27 0.1887 0.00000
28 0.5585 0.00000
29 0.6837 0.00000
30 0.7290 0.00000
31 1.2155 0.00000
32 1.3560 0.00000
33 1.4623 0.00000
34 1.6113 0.00000
35 1.6680 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9367 2.00000
3 -23.6048 2.00000
4 -23.2953 2.00000
5 -14.1234 2.00000
6 -13.3965 2.00000
7 -12.4905 2.00000
8 -11.4983 2.00000
9 -10.4129 2.00000
10 -9.8592 2.00000
11 -9.3938 2.00000
12 -9.2964 2.00000
13 -8.7663 2.00000
14 -8.6400 2.00000
15 -8.4673 2.00000
16 -8.0248 2.00000
17 -7.8498 2.00000
18 -7.3290 2.00000
19 -7.1963 2.00000
20 -7.1211 2.00000
21 -6.6959 2.00000
22 -6.3633 2.00002
23 -6.2064 2.00154
24 -5.8685 2.02269
25 -5.8468 1.97541
26 0.1785 0.00000
27 0.3054 0.00000
28 0.5034 0.00000
29 0.5863 0.00000
30 0.8349 0.00000
31 0.9924 0.00000
32 1.2168 0.00000
33 1.3934 0.00000
34 1.4363 0.00000
35 1.6939 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9366 2.00000
3 -23.6049 2.00000
4 -23.2952 2.00000
5 -14.1234 2.00000
6 -13.3963 2.00000
7 -12.4908 2.00000
8 -11.4980 2.00000
9 -10.4145 2.00000
10 -9.8588 2.00000
11 -9.3945 2.00000
12 -9.2932 2.00000
13 -8.7665 2.00000
14 -8.6424 2.00000
15 -8.4671 2.00000
16 -8.0246 2.00000
17 -7.8494 2.00000
18 -7.3301 2.00000
19 -7.1966 2.00000
20 -7.1202 2.00000
21 -6.6949 2.00000
22 -6.3614 2.00002
23 -6.2070 2.00152
24 -5.8718 2.02815
25 -5.8424 1.96329
26 0.0061 0.00000
27 0.3070 0.00000
28 0.5088 0.00000
29 0.6874 0.00000
30 0.8658 0.00000
31 0.9534 0.00000
32 1.2940 0.00000
33 1.4223 0.00000
34 1.5448 0.00000
35 1.6266 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1942 2.00000
2 -23.9367 2.00000
3 -23.6048 2.00000
4 -23.2952 2.00000
5 -14.1238 2.00000
6 -13.3963 2.00000
7 -12.4894 2.00000
8 -11.4982 2.00000
9 -10.4178 2.00000
10 -9.8573 2.00000
11 -9.3882 2.00000
12 -9.2963 2.00000
13 -8.7675 2.00000
14 -8.6458 2.00000
15 -8.4661 2.00000
16 -8.0244 2.00000
17 -7.8450 2.00000
18 -7.3330 2.00000
19 -7.1923 2.00000
20 -7.1223 2.00000
21 -6.6966 2.00000
22 -6.3640 2.00002
23 -6.2046 2.00161
24 -5.8673 2.02049
25 -5.8514 1.98719
26 0.1045 0.00000
27 0.2502 0.00000
28 0.5612 0.00000
29 0.6629 0.00000
30 0.9225 0.00000
31 0.9633 0.00000
32 1.2429 0.00000
33 1.3493 0.00000
34 1.5385 0.00000
35 1.6507 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1937 2.00000
2 -23.9364 2.00000
3 -23.6045 2.00000
4 -23.2949 2.00000
5 -14.1233 2.00000
6 -13.3962 2.00000
7 -12.4903 2.00000
8 -11.4979 2.00000
9 -10.4124 2.00000
10 -9.8592 2.00000
11 -9.3935 2.00000
12 -9.2962 2.00000
13 -8.7656 2.00000
14 -8.6395 2.00000
15 -8.4670 2.00000
16 -8.0252 2.00000
17 -7.8494 2.00000
18 -7.3281 2.00000
19 -7.1952 2.00000
20 -7.1208 2.00000
21 -6.6950 2.00000
22 -6.3624 2.00002
23 -6.2064 2.00154
24 -5.8670 2.02009
25 -5.8473 1.97687
26 0.1627 0.00000
27 0.3474 0.00000
28 0.5626 0.00000
29 0.6047 0.00000
30 0.8995 0.00000
31 1.0589 0.00000
32 1.1386 0.00000
33 1.3308 0.00000
34 1.5301 0.00000
35 1.5741 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
13.676 -16.756 -0.027 -0.016 0.004 0.034 0.021 -0.005
-16.756 20.560 0.034 0.021 -0.005 -0.043 -0.026 0.007
-0.027 0.034 -10.240 0.021 -0.054 12.648 -0.027 0.073
-0.016 0.021 0.021 -10.234 0.058 -0.027 12.639 -0.077
0.004 -0.005 -0.054 0.058 -10.337 0.073 -0.077 12.776
0.034 -0.043 12.648 -0.027 0.073 -15.540 0.037 -0.098
0.021 -0.026 -0.027 12.639 -0.077 0.037 -15.528 0.104
-0.005 0.007 0.073 -0.077 12.776 -0.098 0.104 -15.712
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.095 0.057 -0.015 0.038 0.023 -0.006
0.584 0.140 0.087 0.053 -0.013 0.017 0.010 -0.003
0.095 0.087 2.284 -0.046 0.111 0.287 -0.029 0.074
0.057 0.053 -0.046 2.287 -0.115 -0.029 0.281 -0.079
-0.015 -0.013 0.111 -0.115 2.480 0.075 -0.079 0.418
0.038 0.017 0.287 -0.029 0.075 0.041 -0.008 0.021
0.023 0.010 -0.029 0.281 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.418 0.021 -0.022 0.079
------------------------ 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 274.45333 986.71986 -375.59016 -51.21179 -151.06854 -549.60855
Hartree 1016.56166 1383.90479 458.19305 -25.41776 -99.01617 -398.53499
E(xc) -204.34417 -203.36043 -204.46749 -0.12963 -0.13840 -0.32242
Local -1880.00372 -2912.24767 -677.15514 66.55965 243.99595 936.74489
n-local 15.98175 15.90810 15.86234 -0.44590 -0.06307 0.65631
augment 7.96653 6.01563 8.17709 0.69795 0.27629 0.32356
Kinetic 758.50628 712.54504 764.36281 10.04364 5.84235 10.47694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3452754 -2.9816299 -3.0844412 0.0961642 -0.1716008 -0.2642580
in kB -5.3597245 -4.7770998 -4.9418218 0.1540720 -0.2749349 -0.4233882
external PRESSURE = -5.0262154 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.156E+03 0.607E+02 0.486E+02 -.167E+03 -.675E+02 -.159E+01 0.111E+02 0.671E+01 0.101E-02 -.240E-03 -.429E-03
-.491E+02 -.638E+02 0.666E+02 0.354E+02 0.629E+02 -.657E+02 0.137E+02 0.765E+00 -.966E+00 0.584E-03 -.130E-02 0.148E-03
0.648E+02 0.831E+02 -.163E+03 -.636E+02 -.911E+02 0.179E+03 -.127E+01 0.795E+01 -.163E+02 0.514E-03 -.150E-02 -.785E-03
0.723E+02 -.112E+03 0.892E+02 -.525E+02 0.918E+02 -.115E+03 -.197E+02 0.200E+02 0.255E+02 0.494E-03 -.235E-03 -.162E-03
0.854E+02 0.153E+03 0.812E+01 -.874E+02 -.157E+03 -.854E+01 0.209E+01 0.318E+01 0.410E+00 0.696E-03 -.735E-03 -.612E-03
-.156E+03 0.691E+02 0.406E+02 0.160E+03 -.702E+02 -.410E+02 -.356E+01 0.110E+01 0.410E+00 0.675E-04 -.947E-04 -.104E-03
0.642E+02 -.736E+02 -.152E+03 -.654E+02 0.759E+02 0.154E+03 0.113E+01 -.220E+01 -.233E+01 0.111E-03 -.396E-03 0.348E-03
-.482E+02 -.142E+03 0.469E+02 0.489E+02 0.146E+03 -.474E+02 -.759E+00 -.348E+01 0.604E+00 0.121E-03 -.382E-03 -.612E-04
0.200E+01 0.452E+02 -.242E+02 -.159E+01 -.480E+02 0.259E+02 -.414E+00 0.271E+01 -.169E+01 0.754E-04 0.106E-04 -.110E-03
0.390E+02 0.211E+02 0.314E+02 -.413E+02 -.214E+02 -.336E+02 0.229E+01 0.311E+00 0.218E+01 0.143E-03 -.727E-04 0.165E-04
-.268E+02 0.226E+02 0.411E+02 0.278E+02 -.238E+02 -.436E+02 -.106E+01 0.122E+01 0.268E+01 -.589E-04 -.482E-04 0.195E-03
-.421E+02 0.973E+01 -.271E+02 0.441E+02 -.989E+01 0.293E+02 -.215E+01 0.139E+00 -.223E+01 -.157E-03 -.561E-04 -.206E-03
0.426E+02 -.785E+01 -.293E+02 -.455E+02 0.795E+01 0.306E+02 0.291E+01 -.156E+00 -.117E+01 -.161E-03 -.716E-04 0.647E-04
-.197E+02 -.237E+02 -.424E+02 0.218E+02 0.249E+02 0.444E+02 -.213E+01 -.119E+01 -.200E+01 0.150E-03 0.574E-04 0.809E-04
0.171E+02 -.343E+02 0.340E+01 -.196E+02 0.357E+02 -.274E+01 0.261E+01 -.147E+01 -.723E+00 0.197E-03 0.108E-03 -.568E-04
-.138E+02 -.181E+02 0.396E+02 0.145E+02 0.186E+02 -.425E+02 -.752E+00 -.530E+00 0.294E+01 0.357E-05 0.615E-04 0.959E-04
-.318E+02 -.248E+02 -.157E+02 0.340E+02 0.258E+02 0.174E+02 -.228E+01 -.105E+01 -.174E+01 -.156E-03 -.141E-04 -.124E-03
0.543E+02 -.912E+02 0.133E+02 -.583E+02 0.985E+02 -.142E+02 0.397E+01 -.725E+01 0.864E+00 -.234E-03 0.614E-03 -.583E-04
-----------------------------------------------------------------------------------------------
0.701E+01 -.311E+02 -.131E+02 0.639E-13 -.142E-13 0.355E-13 -.701E+01 0.311E+02 0.131E+02 0.340E-02 -.429E-02 -.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65466 2.61166 4.91339 0.074310 -0.004152 -0.032022
5.54555 5.04761 4.25693 0.066630 -0.101693 -0.042343
2.86436 3.47426 6.75982 -0.027500 -0.054802 -0.086825
2.45190 5.81002 5.54969 0.075205 -0.041531 0.017346
3.24850 2.29341 5.68786 0.069132 0.071306 -0.008449
5.96792 3.48149 4.47303 0.074502 0.045854 -0.014609
2.44029 5.03378 7.01326 -0.096363 0.102565 0.013804
5.78187 6.65312 3.99969 -0.066676 0.143621 0.049229
3.43270 1.04490 6.46163 -0.006469 -0.098494 0.072880
2.17497 2.14628 4.67014 -0.034018 0.029601 -0.026445
6.47809 2.90039 3.19220 -0.054020 0.078781 0.106402
7.00735 3.41183 5.55101 -0.112890 -0.023913 -0.082631
1.06422 5.11047 7.57764 -0.021958 -0.059494 0.103743
3.44210 5.60216 7.95630 0.005308 0.047199 0.002021
4.52071 7.38464 4.34223 0.149829 -0.056894 -0.061802
6.14480 6.90426 2.57204 -0.037644 -0.041368 -0.000236
6.90051 7.16102 4.85472 -0.033319 -0.040043 0.012948
1.98036 6.65388 5.47898 -0.024058 0.003458 -0.023011
-----------------------------------------------------------------------------------
total drift: 0.006057 0.000260 -0.006865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3268440472 eV
energy without entropy= -90.3509805143 energy(sigma->0) = -90.33488954
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.986 0.004 4.222
2 1.231 2.982 0.004 4.217
3 1.234 2.980 0.005 4.219
4 1.244 2.948 0.010 4.203
5 0.670 0.958 0.312 1.940
6 0.666 0.952 0.312 1.931
7 0.674 0.963 0.303 1.940
8 0.685 0.975 0.205 1.864
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.76 1.16 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.412
User time (sec): 157.565
System time (sec): 0.848
Elapsed time (sec): 158.589
Maximum memory used (kb): 890116.
Average memory used (kb): N/A
Minor page faults: 119648
Major page faults: 0
Voluntary context switches: 3462