iterations/neb0_image01_iter51_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:51:06
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 0.472- 6 1.64 5 1.64
2 0.551 0.475 0.368- 6 1.64 8 1.64
3 0.334 0.380 0.658- 7 1.64 5 1.64
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.641- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.256 0.326- 6 1.48
12 0.683 0.355 0.551- 6 1.49
13 0.120 0.492 0.746- 7 1.49
14 0.341 0.544 0.847- 7 1.49
15 0.388 0.671 0.346- 8 1.49
16 0.618 0.703 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.346 0.704 0.619- 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)
0.467717790 0.240542430 0.472328440
0.551429010 0.475356110 0.368491100
0.333850880 0.379905410 0.658272160
0.269822760 0.643661640 0.619775820
0.328309210 0.248905780 0.559010480
0.598222870 0.331273560 0.431080230
0.265347260 0.514767340 0.722693630
0.530046460 0.638169620 0.374261380
0.319244510 0.125222160 0.641117650
0.213469860 0.260201490 0.464878810
0.671250290 0.256197500 0.326040860
0.683006610 0.354935810 0.551383680
0.120316340 0.491630540 0.745726750
0.341343270 0.543507610 0.847460520
0.387574030 0.670719810 0.345795180
0.617926010 0.703164690 0.273160510
0.564952460 0.690255230 0.510298910
0.346256520 0.704101220 0.619281870
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)
0.46771779 0.24054243 0.47232844
0.55142901 0.47535611 0.36849110
0.33385088 0.37990541 0.65827216
0.26982276 0.64366164 0.61977582
0.32830921 0.24890578 0.55901048
0.59822287 0.33127356 0.43108023
0.26534726 0.51476734 0.72269363
0.53004646 0.63816962 0.37426138
0.31924451 0.12522216 0.64111765
0.21346986 0.26020149 0.46487881
0.67125029 0.25619750 0.32604086
0.68300661 0.35493581 0.55138368
0.12031634 0.49163054 0.74572675
0.34134327 0.54350761 0.84746052
0.38757403 0.67071981 0.34579518
0.61792601 0.70316469 0.27316051
0.56495246 0.69025523 0.51029891
0.34625652 0.70410122 0.61928187
position of ions in cartesian coordinates (Angst):
4.67717790 2.40542430 4.72328440
5.51429010 4.75356110 3.68491100
3.33850880 3.79905410 6.58272160
2.69822760 6.43661640 6.19775820
3.28309210 2.48905780 5.59010480
5.98222870 3.31273560 4.31080230
2.65347260 5.14767340 7.22693630
5.30046460 6.38169620 3.74261380
3.19244510 1.25222160 6.41117650
2.13469860 2.60201490 4.64878810
6.71250290 2.56197500 3.26040860
6.83006610 3.54935810 5.51383680
1.20316340 4.91630540 7.45726750
3.41343270 5.43507610 8.47460520
3.87574030 6.70719810 3.45795180
6.17926010 7.03164690 2.73160510
5.64952460 6.90255230 5.10298910
3.46256520 7.04101220 6.19281870
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4063 (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) : 0.3666721E+03 (-0.1429773E+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 = 878.69497048
-Hartree energ DENC = -2673.19034702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87737528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00513180
eigenvalues EBANDS = -271.42959578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.67208915 eV
energy without entropy = 366.67722095 energy(sigma->0) = 366.67379975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632234E+03 (-0.3497716E+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 = 878.69497048
-Hartree energ DENC = -2673.19034702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87737528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00217561
eigenvalues EBANDS = -634.66027323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44871910 eV
energy without entropy = 3.44654349 energy(sigma->0) = 3.44799390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9911847E+02 (-0.9877640E+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 = 878.69497048
-Hartree energ DENC = -2673.19034702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87737528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02052613
eigenvalues EBANDS = -733.79709266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66974981 eV
energy without entropy = -95.69027593 energy(sigma->0) = -95.67659185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4527776E+01 (-0.4518144E+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 = 878.69497048
-Hartree energ DENC = -2673.19034702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87737528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02654574
eigenvalues EBANDS = -738.33088790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19752543 eV
energy without entropy = -100.22407117 energy(sigma->0) = -100.20637401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9088879E-01 (-0.9083574E-01)
number of electron 50.0000097 magnetization
augmentation part 2.6716444 magnetization
Broyden mixing:
rms(total) = 0.22226E+01 rms(broyden)= 0.22216E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2673.19034702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87737528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02610763
eigenvalues EBANDS = -738.42133858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28841422 eV
energy without entropy = -100.31452185 energy(sigma->0) = -100.29711676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8612328E+01 (-0.3109601E+01)
number of electron 50.0000080 magnetization
augmentation part 2.1087000 magnetization
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11680E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2776.12822080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63223187
PAW double counting = 3106.59818049 -3045.01275780
entropy T*S EENTRO = 0.01875221
eigenvalues EBANDS = -632.11439368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67608604 eV
energy without entropy = -91.69483825 energy(sigma->0) = -91.68233678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8153284E+00 (-0.1829216E+00)
number of electron 50.0000078 magnetization
augmentation part 2.0222603 magnetization
Broyden mixing:
rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00
rms(prec ) = 0.59029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1382 1.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2802.25560567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71596764
PAW double counting = 4731.93860877 -4670.46459694
entropy T*S EENTRO = 0.01762297
eigenvalues EBANDS = -607.14287612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86075767 eV
energy without entropy = -90.87838064 energy(sigma->0) = -90.86663200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3818007E+00 (-0.5603578E-01)
number of electron 50.0000079 magnetization
augmentation part 2.0453124 magnetization
Broyden mixing:
rms(total) = 0.16770E+00 rms(broyden)= 0.16768E+00
rms(prec ) = 0.22837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2067 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2817.29669504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95702078
PAW double counting = 5449.58103072 -5388.10971176
entropy T*S EENTRO = 0.01706934
eigenvalues EBANDS = -592.95779265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47895693 eV
energy without entropy = -90.49602627 energy(sigma->0) = -90.48464671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8542710E-01 (-0.1374117E-01)
number of electron 50.0000079 magnetization
augmentation part 2.0486649 magnetization
Broyden mixing:
rms(total) = 0.43019E-01 rms(broyden)= 0.42995E-01
rms(prec ) = 0.85431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
2.3627 1.1092 1.1092 1.4672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2833.35674030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98866847
PAW double counting = 5759.29596383 -5697.88039560
entropy T*S EENTRO = 0.01692678
eigenvalues EBANDS = -577.78807468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39352983 eV
energy without entropy = -90.41045661 energy(sigma->0) = -90.39917209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5738710E-02 (-0.4504639E-02)
number of electron 50.0000079 magnetization
augmentation part 2.0377691 magnetization
Broyden mixing:
rms(total) = 0.31542E-01 rms(broyden)= 0.31529E-01
rms(prec ) = 0.54055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
2.2795 2.2795 0.9065 1.1149 1.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2841.98644131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34947099
PAW double counting = 5793.41701540 -5732.01558148
entropy T*S EENTRO = 0.01665954
eigenvalues EBANDS = -569.49903594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38779112 eV
energy without entropy = -90.40445066 energy(sigma->0) = -90.39334430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3792904E-02 (-0.6731768E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0397205 magnetization
Broyden mixing:
rms(total) = 0.14701E-01 rms(broyden)= 0.14700E-01
rms(prec ) = 0.33058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
2.6818 1.9611 1.0878 1.0878 1.2233 1.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2843.20492321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31183916
PAW double counting = 5743.09635792 -5681.66334947
entropy T*S EENTRO = 0.01653819
eigenvalues EBANDS = -568.27816829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39158402 eV
energy without entropy = -90.40812222 energy(sigma->0) = -90.39709675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3431261E-02 (-0.6664142E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0440018 magnetization
Broyden mixing:
rms(total) = 0.12290E-01 rms(broyden)= 0.12279E-01
rms(prec ) = 0.22735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.6887 2.5582 0.9503 1.1302 1.1302 1.1047 1.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2845.57428368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38000651
PAW double counting = 5740.10119338 -5678.65498965
entropy T*S EENTRO = 0.01648487
eigenvalues EBANDS = -565.99354839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39501529 eV
energy without entropy = -90.41150015 energy(sigma->0) = -90.40051024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2862125E-02 (-0.1151903E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0435194 magnetization
Broyden mixing:
rms(total) = 0.78130E-02 rms(broyden)= 0.78124E-02
rms(prec ) = 0.14795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
3.4814 2.5030 2.0593 0.9261 1.0889 1.0889 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2846.45695157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36370777
PAW double counting = 5719.73680939 -5658.28672475
entropy T*S EENTRO = 0.01646516
eigenvalues EBANDS = -565.10130508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39787741 eV
energy without entropy = -90.41434257 energy(sigma->0) = -90.40336580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2943620E-02 (-0.1670506E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0417023 magnetization
Broyden mixing:
rms(total) = 0.61138E-02 rms(broyden)= 0.61098E-02
rms(prec ) = 0.95682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7239
4.3638 2.5519 2.3195 1.1467 1.1467 1.0682 0.9009 1.0087 1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2847.93317446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40092653
PAW double counting = 5732.01546930 -5670.56688209
entropy T*S EENTRO = 0.01641896
eigenvalues EBANDS = -563.66370095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40082103 eV
energy without entropy = -90.41723999 energy(sigma->0) = -90.40629402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2244587E-02 (-0.4876473E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0407574 magnetization
Broyden mixing:
rms(total) = 0.42312E-02 rms(broyden)= 0.42295E-02
rms(prec ) = 0.62261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
5.0728 2.6628 2.3115 1.0586 1.0586 1.3265 1.0869 1.0869 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2848.40954848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41165417
PAW double counting = 5735.55881106 -5674.11287484
entropy T*S EENTRO = 0.01639005
eigenvalues EBANDS = -563.19761925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40306562 eV
energy without entropy = -90.41945567 energy(sigma->0) = -90.40852897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1061552E-02 (-0.5409983E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0422620 magnetization
Broyden mixing:
rms(total) = 0.34424E-02 rms(broyden)= 0.34392E-02
rms(prec ) = 0.48595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
5.5882 2.8933 2.6135 1.6353 1.1283 1.1283 1.0457 1.0457 0.8659 0.9719
0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2848.38293293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40199031
PAW double counting = 5731.49198320 -5670.04248189
entropy T*S EENTRO = 0.01638074
eigenvalues EBANDS = -563.21918827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40412717 eV
energy without entropy = -90.42050791 energy(sigma->0) = -90.40958742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.9421217E-03 (-0.1790299E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0425520 magnetization
Broyden mixing:
rms(total) = 0.21174E-02 rms(broyden)= 0.21167E-02
rms(prec ) = 0.27758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8040
6.2441 2.9631 2.4958 1.9766 0.9700 0.9700 1.1196 1.1196 0.9915 0.9915
0.9564 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2848.45431570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40065306
PAW double counting = 5732.54487009 -5671.09522243
entropy T*S EENTRO = 0.01638077
eigenvalues EBANDS = -563.14755675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40506929 eV
energy without entropy = -90.42145006 energy(sigma->0) = -90.41052955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1897460E-03 (-0.5010838E-05)
number of electron 50.0000079 magnetization
augmentation part 2.0425146 magnetization
Broyden mixing:
rms(total) = 0.14016E-02 rms(broyden)= 0.14011E-02
rms(prec ) = 0.18735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8823
6.6435 3.4377 2.4626 2.3022 1.4771 1.1308 1.1308 1.0795 1.0795 0.9045
0.9045 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2848.40295249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39716343
PAW double counting = 5731.91717275 -5670.46706039
entropy T*S EENTRO = 0.01637885
eigenvalues EBANDS = -563.19608287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40525904 eV
energy without entropy = -90.42163789 energy(sigma->0) = -90.41071866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2580608E-03 (-0.5112733E-05)
number of electron 50.0000079 magnetization
augmentation part 2.0420948 magnetization
Broyden mixing:
rms(total) = 0.43662E-03 rms(broyden)= 0.43548E-03
rms(prec ) = 0.65578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
7.2965 3.9076 2.6331 2.3048 1.6003 0.9578 0.9578 1.1085 1.1085 1.0764
1.0764 0.9869 0.8754 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2848.42019566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39819320
PAW double counting = 5733.66750372 -5672.21786095
entropy T*S EENTRO = 0.01637398
eigenvalues EBANDS = -563.17965306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40551710 eV
energy without entropy = -90.42189108 energy(sigma->0) = -90.41097509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5962551E-04 (-0.4544352E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0420676 magnetization
Broyden mixing:
rms(total) = 0.40059E-03 rms(broyden)= 0.40052E-03
rms(prec ) = 0.53612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9317
7.4961 4.1597 2.6604 2.2638 1.9922 0.9716 0.9716 1.1461 1.1461 1.1815
1.1815 0.9986 0.9986 0.8836 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2848.40715637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39775769
PAW double counting = 5733.68145264 -5672.23188049
entropy T*S EENTRO = 0.01637324
eigenvalues EBANDS = -563.19224510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40557672 eV
energy without entropy = -90.42194996 energy(sigma->0) = -90.41103447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4414318E-04 (-0.5432350E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0420749 magnetization
Broyden mixing:
rms(total) = 0.18728E-03 rms(broyden)= 0.18719E-03
rms(prec ) = 0.24021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9894
7.7403 4.7260 2.7031 2.7031 1.8568 1.8568 0.9680 0.9680 1.1466 1.1466
1.1478 1.1478 0.9536 0.9536 0.9065 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2848.39953914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39766594
PAW double counting = 5733.35597795 -5671.90649180
entropy T*S EENTRO = 0.01637267
eigenvalues EBANDS = -563.19972816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40562087 eV
energy without entropy = -90.42199353 energy(sigma->0) = -90.41107842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1813433E-04 (-0.3497359E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0421397 magnetization
Broyden mixing:
rms(total) = 0.15313E-03 rms(broyden)= 0.15300E-03
rms(prec ) = 0.19647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
7.8066 4.8339 2.7807 2.7807 2.0780 1.7516 0.9746 0.9746 1.1540 1.1540
1.1078 1.1078 0.9852 0.9852 0.9029 0.9029 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2848.38868813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39707873
PAW double counting = 5732.82815674 -5671.37859760
entropy T*S EENTRO = 0.01637108
eigenvalues EBANDS = -563.21008150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40563900 eV
energy without entropy = -90.42201008 energy(sigma->0) = -90.41109603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2222102E-05 (-0.5385112E-07)
number of electron 50.0000079 magnetization
augmentation part 2.0421397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.69497048
-Hartree energ DENC = -2848.39140143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39723869
PAW double counting = 5732.85330354 -5671.40377921
entropy T*S EENTRO = 0.01637076
eigenvalues EBANDS = -563.20749524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40564122 eV
energy without entropy = -90.42201198 energy(sigma->0) = -90.41109814
--------------------------------------------------------------------------------------------------------
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 -79.6577 2 -79.6953 3 -79.6850 4 -79.6350 5 -93.1366
6 -93.0841 7 -92.9844 8 -92.7968 9 -39.6887 10 -39.6674
11 -39.6243 12 -39.6159 13 -39.5979 14 -39.6234 15 -39.6844
16 -39.7348 17 -39.8374 18 -43.9060
E-fermi : -5.7842 XC(G=0): -2.6510 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2083 2.00000
2 -24.0011 2.00000
3 -23.6647 2.00000
4 -23.3390 2.00000
5 -14.0699 2.00000
6 -13.4540 2.00000
7 -12.6124 2.00000
8 -11.5805 2.00000
9 -10.5460 2.00000
10 -9.7931 2.00000
11 -9.4484 2.00000
12 -9.3172 2.00000
13 -8.9856 2.00000
14 -8.5976 2.00000
15 -8.4705 2.00000
16 -8.2011 2.00000
17 -7.8857 2.00000
18 -7.6757 2.00000
19 -7.0975 2.00000
20 -6.9265 2.00000
21 -6.7194 2.00000
22 -6.5298 2.00000
23 -6.3332 2.00072
24 -6.1887 2.01486
25 -5.9467 1.98629
26 0.0050 0.00000
27 0.0287 0.00000
28 0.5566 0.00000
29 0.6444 0.00000
30 0.7161 0.00000
31 1.1464 0.00000
32 1.3765 0.00000
33 1.5248 0.00000
34 1.6354 0.00000
35 1.7180 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0017 2.00000
3 -23.6652 2.00000
4 -23.3395 2.00000
5 -14.0702 2.00000
6 -13.4543 2.00000
7 -12.6129 2.00000
8 -11.5810 2.00000
9 -10.5456 2.00000
10 -9.7930 2.00000
11 -9.4504 2.00000
12 -9.3180 2.00000
13 -8.9856 2.00000
14 -8.5981 2.00000
15 -8.4702 2.00000
16 -8.2011 2.00000
17 -7.8868 2.00000
18 -7.6762 2.00000
19 -7.1000 2.00000
20 -6.9280 2.00000
21 -6.7202 2.00000
22 -6.5309 2.00000
23 -6.3351 2.00069
24 -6.1845 2.01591
25 -5.9507 1.99583
26 0.0288 0.00000
27 0.1458 0.00000
28 0.5612 0.00000
29 0.6698 0.00000
30 0.7609 0.00000
31 0.9512 0.00000
32 1.2875 0.00000
33 1.4527 0.00000
34 1.6728 0.00000
35 1.6940 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0017 2.00000
3 -23.6651 2.00000
4 -23.3395 2.00000
5 -14.0697 2.00000
6 -13.4540 2.00000
7 -12.6146 2.00000
8 -11.5813 2.00000
9 -10.5433 2.00000
10 -9.7931 2.00000
11 -9.4485 2.00000
12 -9.3202 2.00000
13 -8.9852 2.00000
14 -8.5970 2.00000
15 -8.4750 2.00000
16 -8.2028 2.00000
17 -7.8887 2.00000
18 -7.6755 2.00000
19 -7.0964 2.00000
20 -6.9281 2.00000
21 -6.7167 2.00000
22 -6.5347 2.00000
23 -6.3311 2.00076
24 -6.1891 2.01475
25 -5.9411 1.97187
26 -0.0123 0.00000
27 0.0667 0.00000
28 0.5024 0.00000
29 0.6653 0.00000
30 0.9485 0.00000
31 0.9865 0.00000
32 1.1321 0.00000
33 1.5077 0.00000
34 1.5774 0.00000
35 1.7098 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0016 2.00000
3 -23.6652 2.00000
4 -23.3394 2.00000
5 -14.0703 2.00000
6 -13.4541 2.00000
7 -12.6129 2.00000
8 -11.5813 2.00000
9 -10.5458 2.00000
10 -9.7937 2.00000
11 -9.4500 2.00000
12 -9.3176 2.00000
13 -8.9853 2.00000
14 -8.5971 2.00000
15 -8.4709 2.00000
16 -8.2022 2.00000
17 -7.8867 2.00000
18 -7.6764 2.00000
19 -7.0994 2.00000
20 -6.9251 2.00000
21 -6.7195 2.00000
22 -6.5310 2.00000
23 -6.3352 2.00069
24 -6.1896 2.01465
25 -5.9478 1.98910
26 0.0355 0.00000
27 0.1469 0.00000
28 0.4712 0.00000
29 0.7005 0.00000
30 0.7615 0.00000
31 1.0138 0.00000
32 1.2479 0.00000
33 1.4253 0.00000
34 1.6147 0.00000
35 1.7314 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0016 2.00000
3 -23.6652 2.00000
4 -23.3394 2.00000
5 -14.0696 2.00000
6 -13.4540 2.00000
7 -12.6147 2.00000
8 -11.5810 2.00000
9 -10.5425 2.00000
10 -9.7927 2.00000
11 -9.4501 2.00000
12 -9.3205 2.00000
13 -8.9847 2.00000
14 -8.5968 2.00000
15 -8.4744 2.00000
16 -8.2022 2.00000
17 -7.8893 2.00000
18 -7.6753 2.00000
19 -7.0984 2.00000
20 -6.9288 2.00000
21 -6.7167 2.00000
22 -6.5351 2.00000
23 -6.3323 2.00074
24 -6.1840 2.01605
25 -5.9445 1.98074
26 0.0122 0.00000
27 0.1436 0.00000
28 0.5865 0.00000
29 0.7002 0.00000
30 0.8418 0.00000
31 1.0414 0.00000
32 1.2015 0.00000
33 1.3059 0.00000
34 1.5501 0.00000
35 1.5854 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2087 2.00000
2 -24.0016 2.00000
3 -23.6652 2.00000
4 -23.3396 2.00000
5 -14.0697 2.00000
6 -13.4538 2.00000
7 -12.6148 2.00000
8 -11.5814 2.00000
9 -10.5428 2.00000
10 -9.7935 2.00000
11 -9.4496 2.00000
12 -9.3202 2.00000
13 -8.9843 2.00000
14 -8.5959 2.00000
15 -8.4751 2.00000
16 -8.2033 2.00000
17 -7.8892 2.00000
18 -7.6758 2.00000
19 -7.0974 2.00000
20 -6.9261 2.00000
21 -6.7161 2.00000
22 -6.5353 2.00000
23 -6.3323 2.00074
24 -6.1891 2.01476
25 -5.9409 1.97145
26 0.0568 0.00000
27 0.1166 0.00000
28 0.4873 0.00000
29 0.7028 0.00000
30 0.8300 0.00000
31 1.0286 0.00000
32 1.1577 0.00000
33 1.3940 0.00000
34 1.5005 0.00000
35 1.7295 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2087 2.00000
2 -24.0016 2.00000
3 -23.6651 2.00000
4 -23.3395 2.00000
5 -14.0702 2.00000
6 -13.4541 2.00000
7 -12.6130 2.00000
8 -11.5811 2.00000
9 -10.5450 2.00000
10 -9.7932 2.00000
11 -9.4514 2.00000
12 -9.3179 2.00000
13 -8.9848 2.00000
14 -8.5969 2.00000
15 -8.4703 2.00000
16 -8.2016 2.00000
17 -7.8873 2.00000
18 -7.6763 2.00000
19 -7.1013 2.00000
20 -6.9259 2.00000
21 -6.7192 2.00000
22 -6.5316 2.00000
23 -6.3364 2.00067
24 -6.1844 2.01594
25 -5.9510 1.99635
26 0.0436 0.00000
27 0.2414 0.00000
28 0.6027 0.00000
29 0.6652 0.00000
30 0.8348 0.00000
31 0.9727 0.00000
32 1.1995 0.00000
33 1.3048 0.00000
34 1.4518 0.00000
35 1.5965 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2084 2.00000
2 -24.0012 2.00000
3 -23.6647 2.00000
4 -23.3391 2.00000
5 -14.0695 2.00000
6 -13.4536 2.00000
7 -12.6145 2.00000
8 -11.5809 2.00000
9 -10.5418 2.00000
10 -9.7927 2.00000
11 -9.4509 2.00000
12 -9.3202 2.00000
13 -8.9834 2.00000
14 -8.5953 2.00000
15 -8.4740 2.00000
16 -8.2024 2.00000
17 -7.8894 2.00000
18 -7.6750 2.00000
19 -7.0989 2.00000
20 -6.9262 2.00000
21 -6.7153 2.00000
22 -6.5354 2.00000
23 -6.3329 2.00073
24 -6.1834 2.01620
25 -5.9440 1.97949
26 0.0659 0.00000
27 0.1919 0.00000
28 0.5788 0.00000
29 0.6348 0.00000
30 0.9392 0.00000
31 1.1123 0.00000
32 1.1789 0.00000
33 1.3155 0.00000
34 1.5109 0.00000
35 1.5757 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 -16.753 -0.047 -0.022 0.004 0.059 0.027 -0.005
-16.753 20.557 0.060 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.060 -10.245 0.010 -0.036 12.654 -0.014 0.049
-0.022 0.028 0.010 -10.244 0.059 -0.014 12.654 -0.079
0.004 -0.006 -0.036 0.059 -10.340 0.049 -0.079 12.781
0.059 -0.075 12.654 -0.014 0.049 -15.550 0.019 -0.066
0.027 -0.035 -0.014 12.654 -0.079 0.019 -15.549 0.107
-0.005 0.007 0.049 -0.079 12.781 -0.066 0.107 -15.720
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.075 -0.014 0.066 0.030 -0.006
0.572 0.140 0.152 0.071 -0.014 0.030 0.014 -0.003
0.164 0.152 2.272 -0.020 0.072 0.283 -0.014 0.050
0.075 0.071 -0.020 2.285 -0.119 -0.014 0.285 -0.082
-0.014 -0.014 0.072 -0.119 2.459 0.050 -0.082 0.413
0.066 0.030 0.283 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.413 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 -1.98869 1004.13799 -123.45640 -59.21954 -28.14102 -579.08492
Hartree 735.83215 1416.15909 696.41262 -60.85400 -13.70930 -424.22965
E(xc) -204.19680 -203.44972 -204.47131 0.08387 -0.00523 -0.28260
Local -1312.41436 -2970.61083 -1170.01128 128.70159 40.42501 992.81207
n-local 17.26009 16.53509 15.84469 0.39058 -0.60596 -0.13312
augment 7.11923 6.32266 8.31340 -0.65706 0.15313 0.35765
Kinetic 747.82453 720.22950 767.06597 -8.40614 1.78294 10.24439
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0307847 -3.1431679 -2.7692554 0.0393155 -0.1004355 -0.3161931
in kB -4.8558546 -5.0359123 -4.4368382 0.0629904 -0.1609155 -0.5065975
external PRESSURE = -4.7762017 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.187E+03 0.634E+02 0.333E+02 -.206E+03 -.723E+02 -.182E+01 0.191E+02 0.894E+01 0.232E-04 -.470E-03 0.226E-03
-.597E+02 -.435E+02 0.134E+03 0.547E+02 0.392E+02 -.148E+03 0.496E+01 0.424E+01 0.139E+02 0.341E-03 0.194E-03 0.208E-03
0.122E+02 0.477E+02 -.126E+03 0.222E+01 -.483E+02 0.133E+03 -.145E+02 0.528E+00 -.729E+01 -.181E-03 -.274E-03 0.268E-03
0.109E+03 -.153E+03 0.253E+02 -.140E+03 0.154E+03 -.453E+02 0.314E+02 -.759E+00 0.200E+02 -.285E-03 0.658E-03 0.196E-03
0.119E+03 0.131E+03 -.225E+01 -.121E+03 -.134E+03 0.184E+01 0.269E+01 0.220E+01 0.430E+00 -.305E-03 -.495E-03 0.722E-04
-.163E+03 0.630E+02 0.184E+02 0.167E+03 -.641E+02 -.179E+02 -.353E+01 0.112E+01 -.579E+00 0.435E-03 -.465E-03 0.237E-03
0.789E+02 -.253E+02 -.148E+03 -.805E+02 0.267E+02 0.151E+03 0.152E+01 -.139E+01 -.295E+01 -.231E-03 0.578E-03 0.125E-03
-.211E+02 -.145E+03 0.448E+02 0.204E+02 0.148E+03 -.449E+02 0.664E+00 -.338E+01 0.100E+00 -.695E-04 0.783E-03 0.550E-04
0.121E+02 0.426E+02 -.251E+02 -.123E+02 -.452E+02 0.269E+02 0.189E+00 0.264E+01 -.175E+01 -.448E-04 -.870E-04 0.342E-04
0.444E+02 0.123E+02 0.284E+02 -.468E+02 -.120E+02 -.304E+02 0.243E+01 -.235E+00 0.201E+01 -.510E-04 -.554E-04 0.337E-04
-.338E+02 0.269E+02 0.330E+02 0.354E+02 -.285E+02 -.353E+02 -.158E+01 0.163E+01 0.228E+01 0.606E-04 -.924E-04 -.198E-04
-.421E+02 0.155E+01 -.316E+02 0.438E+02 -.105E+01 0.342E+02 -.179E+01 -.489E+00 -.254E+01 0.751E-04 -.353E-04 0.648E-04
0.480E+02 0.303E+01 -.208E+02 -.511E+02 -.355E+01 0.213E+02 0.312E+01 0.459E+00 -.491E+00 -.451E-04 0.106E-04 0.335E-04
-.128E+02 -.118E+02 -.468E+02 0.144E+02 0.125E+02 0.494E+02 -.161E+01 -.591E+00 -.265E+01 0.539E-05 0.461E-04 0.645E-04
0.300E+02 -.234E+02 0.232E+02 -.330E+02 0.240E+02 -.238E+02 0.303E+01 -.673E+00 0.586E+00 0.589E-06 0.108E-03 0.706E-05
-.243E+02 -.266E+02 0.292E+02 0.262E+02 0.280E+02 -.313E+02 -.184E+01 -.137E+01 0.213E+01 -.635E-05 0.994E-04 -.177E-04
-.216E+02 -.291E+02 -.244E+02 0.224E+02 0.302E+02 0.271E+02 -.759E+00 -.105E+01 -.272E+01 -.228E-04 0.999E-04 0.265E-04
-.597E+02 -.746E+02 -.471E+01 0.659E+02 0.796E+02 0.452E+01 -.629E+01 -.523E+01 0.213E+00 -.203E-03 -.634E-04 0.330E-04
-----------------------------------------------------------------------------------------------
-.164E+02 -.168E+02 -.296E+02 0.142E-13 0.142E-13 0.110E-12 0.164E+02 0.168E+02 0.296E+02 -.505E-03 0.541E-03 0.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67718 2.40542 4.72328 -0.049820 -0.008951 0.026114
5.51429 4.75356 3.68491 0.027114 -0.048606 -0.014521
3.33851 3.79905 6.58272 -0.037699 -0.112594 -0.046502
2.69823 6.43662 6.19776 0.128533 0.210311 -0.026548
3.28309 2.48906 5.59010 0.041773 0.061342 0.020397
5.98223 3.31274 4.31080 0.047542 0.044703 -0.040539
2.65347 5.14767 7.22694 -0.053776 0.047602 0.062998
5.30046 6.38170 3.74261 -0.042689 0.007807 -0.027609
3.19245 1.25222 6.41118 -0.007257 0.011594 0.016839
2.13470 2.60201 4.64879 -0.010605 0.010075 0.004488
6.71250 2.56197 3.26041 0.012281 -0.007756 -0.020064
6.83007 3.54936 5.51384 -0.010997 0.015378 0.010495
1.20316 4.91631 7.45727 0.026321 -0.059718 0.018344
3.41343 5.43508 8.47461 -0.018989 0.018374 0.016361
3.87574 6.70720 3.45795 0.011247 -0.001129 -0.035467
6.17926 7.03165 2.73161 0.041228 0.011195 -0.005684
5.64952 6.90255 5.10299 0.012710 0.016849 0.020247
3.46257 7.04101 6.19282 -0.116918 -0.216477 0.020654
-----------------------------------------------------------------------------------
total drift: -0.004066 -0.007006 0.018633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4056412237 eV
energy without entropy= -90.4220119811 energy(sigma->0) = -90.41109814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.005 4.216
4 1.244 2.946 0.010 4.201
5 0.672 0.956 0.305 1.932
6 0.671 0.958 0.309 1.938
7 0.673 0.962 0.302 1.938
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.774
User time (sec): 160.770
System time (sec): 1.004
Elapsed time (sec): 162.227
Maximum memory used (kb): 892460.
Average memory used (kb): N/A
Minor page faults: 174755
Major page faults: 0
Voluntary context switches: 4656