iterations/neb0_image01_iter71_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:47:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.241 0.473- 6 1.64 5 1.64
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.619- 18 0.97 7 1.66
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.319 0.126 0.642- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.490 0.746- 7 1.48
14 0.341 0.546 0.847- 7 1.49
15 0.387 0.670 0.345- 8 1.49
16 0.619 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.348 0.700 0.620- 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)
0.467912680 0.240745110 0.472675530
0.551698440 0.475193320 0.367708960
0.331908400 0.379576840 0.658700900
0.269155510 0.644479790 0.619171170
0.328384430 0.248931000 0.559334790
0.598537830 0.331297660 0.430536370
0.264200040 0.515281380 0.722545650
0.530094020 0.638059250 0.374230810
0.319455730 0.125819330 0.642280890
0.213176680 0.260081770 0.465631710
0.671251670 0.256832410 0.324542750
0.682414730 0.356291420 0.551365550
0.119971450 0.489740180 0.746347200
0.340540710 0.546112620 0.846708260
0.387453310 0.670080500 0.345061750
0.619263070 0.702748680 0.274117520
0.566256250 0.690830850 0.510030820
0.348411190 0.700415850 0.620067370
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)
0.46791268 0.24074511 0.47267553
0.55169844 0.47519332 0.36770896
0.33190840 0.37957684 0.65870090
0.26915551 0.64447979 0.61917117
0.32838443 0.24893100 0.55933479
0.59853783 0.33129766 0.43053637
0.26420004 0.51528138 0.72254565
0.53009402 0.63805925 0.37423081
0.31945573 0.12581933 0.64228089
0.21317668 0.26008177 0.46563171
0.67125167 0.25683241 0.32454275
0.68241473 0.35629142 0.55136555
0.11997145 0.48974018 0.74634720
0.34054071 0.54611262 0.84670826
0.38745331 0.67008050 0.34506175
0.61926307 0.70274868 0.27411752
0.56625625 0.69083085 0.51003082
0.34841119 0.70041585 0.62006737
position of ions in cartesian coordinates (Angst):
4.67912680 2.40745110 4.72675530
5.51698440 4.75193320 3.67708960
3.31908400 3.79576840 6.58700900
2.69155510 6.44479790 6.19171170
3.28384430 2.48931000 5.59334790
5.98537830 3.31297660 4.30536370
2.64200040 5.15281380 7.22545650
5.30094020 6.38059250 3.74230810
3.19455730 1.25819330 6.42280890
2.13176680 2.60081770 4.65631710
6.71251670 2.56832410 3.24542750
6.82414730 3.56291420 5.51365550
1.19971450 4.89740180 7.46347200
3.40540710 5.46112620 8.46708260
3.87453310 6.70080500 3.45061750
6.19263070 7.02748680 2.74117520
5.66256250 6.90830850 5.10030820
3.48411190 7.00415850 6.20067370
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4066 (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) : 0.3665197E+03 (-0.1429715E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2669.07633155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86900240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00563002
eigenvalues EBANDS = -271.39901220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.51974670 eV
energy without entropy = 366.52537672 energy(sigma->0) = 366.52162337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630991E+03 (-0.3496859E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2669.07633155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86900240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00231550
eigenvalues EBANDS = -634.50606138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42064304 eV
energy without entropy = 3.41832754 energy(sigma->0) = 3.41987121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9919446E+02 (-0.9885367E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2669.07633155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86900240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02024769
eigenvalues EBANDS = -733.71845023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.77381363 eV
energy without entropy = -95.79406131 energy(sigma->0) = -95.78056286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4417297E+01 (-0.4408014E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2669.07633155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86900240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02604518
eigenvalues EBANDS = -738.14154457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19111047 eV
energy without entropy = -100.21715566 energy(sigma->0) = -100.19979220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8736347E-01 (-0.8731281E-01)
number of electron 50.0000136 magnetization
augmentation part 2.6710327 magnetization
Broyden mixing:
rms(total) = 0.22201E+01 rms(broyden)= 0.22190E+01
rms(prec ) = 0.27302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2669.07633155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86900240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02560603
eigenvalues EBANDS = -738.22846888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27847394 eV
energy without entropy = -100.30407996 energy(sigma->0) = -100.28700928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8603489E+01 (-0.3117321E+01)
number of electron 50.0000118 magnetization
augmentation part 2.1069812 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2771.96059194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62438318
PAW double counting = 3102.37417927 -3040.78494668
entropy T*S EENTRO = 0.01806769
eigenvalues EBANDS = -631.98812787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67498509 eV
energy without entropy = -91.69305277 energy(sigma->0) = -91.68100765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8105645E+00 (-0.1814332E+00)
number of electron 50.0000116 magnetization
augmentation part 2.0213293 magnetization
Broyden mixing:
rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1362 1.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2797.94257721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69870017
PAW double counting = 4718.66181392 -4657.17981147
entropy T*S EENTRO = 0.01689725
eigenvalues EBANDS = -607.16149453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86442059 eV
energy without entropy = -90.88131784 energy(sigma->0) = -90.87005301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3811868E+00 (-0.5569453E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0440498 magnetization
Broyden mixing:
rms(total) = 0.16777E+00 rms(broyden)= 0.16775E+00
rms(prec ) = 0.22822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2066 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2813.00880342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94241503
PAW double counting = 5434.56594994 -5373.08640308
entropy T*S EENTRO = 0.01637103
eigenvalues EBANDS = -592.95481456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48323378 eV
energy without entropy = -90.49960481 energy(sigma->0) = -90.48869079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8501326E-01 (-0.1370243E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0474980 magnetization
Broyden mixing:
rms(total) = 0.42942E-01 rms(broyden)= 0.42918E-01
rms(prec ) = 0.85184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
2.3666 1.1093 1.1093 1.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2829.03498601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97310350
PAW double counting = 5742.41768573 -5680.99298985
entropy T*S EENTRO = 0.01614317
eigenvalues EBANDS = -577.81922833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39822052 eV
energy without entropy = -90.41436369 energy(sigma->0) = -90.40360158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5619435E-02 (-0.4592298E-02)
number of electron 50.0000116 magnetization
augmentation part 2.0364906 magnetization
Broyden mixing:
rms(total) = 0.31706E-01 rms(broyden)= 0.31693E-01
rms(prec ) = 0.54009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.2730 2.2730 0.8994 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2837.70936831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33661532
PAW double counting = 5776.64622035 -5715.23588024
entropy T*S EENTRO = 0.01589837
eigenvalues EBANDS = -569.48813785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39260108 eV
energy without entropy = -90.40849946 energy(sigma->0) = -90.39790054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3719719E-02 (-0.6674264E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0383015 magnetization
Broyden mixing:
rms(total) = 0.15037E-01 rms(broyden)= 0.15035E-01
rms(prec ) = 0.33342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
2.6819 1.9569 1.0839 1.0839 1.2251 1.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2838.85882899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29806759
PAW double counting = 5727.09140255 -5665.65017435
entropy T*S EENTRO = 0.01576575
eigenvalues EBANDS = -568.33460463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39632080 eV
energy without entropy = -90.41208655 energy(sigma->0) = -90.40157605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3525502E-02 (-0.7193667E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0430105 magnetization
Broyden mixing:
rms(total) = 0.12723E-01 rms(broyden)= 0.12712E-01
rms(prec ) = 0.23050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
2.6284 2.6284 0.9560 1.1328 1.1328 1.0974 1.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2841.18896837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36266392
PAW double counting = 5722.44562472 -5660.98987894
entropy T*S EENTRO = 0.01566361
eigenvalues EBANDS = -566.08700253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39984631 eV
energy without entropy = -90.41550992 energy(sigma->0) = -90.40506751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2844717E-02 (-0.1301779E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0422899 magnetization
Broyden mixing:
rms(total) = 0.78456E-02 rms(broyden)= 0.78449E-02
rms(prec ) = 0.14768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
3.4430 2.5295 2.0279 0.9234 1.0845 1.0845 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2842.09703544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34768899
PAW double counting = 5702.36918403 -5640.91012252
entropy T*S EENTRO = 0.01565836
eigenvalues EBANDS = -565.17011571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40269102 eV
energy without entropy = -90.41834938 energy(sigma->0) = -90.40791048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2860953E-02 (-0.1563512E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0405535 magnetization
Broyden mixing:
rms(total) = 0.60111E-02 rms(broyden)= 0.60074E-02
rms(prec ) = 0.94741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
4.4066 2.5600 2.2803 1.1413 1.1413 1.0824 0.9076 0.9960 0.9960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2843.54155927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38424605
PAW double counting = 5714.45118193 -5652.99355505
entropy T*S EENTRO = 0.01561403
eigenvalues EBANDS = -563.76353095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40555198 eV
energy without entropy = -90.42116601 energy(sigma->0) = -90.41075665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2251121E-02 (-0.4436467E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0395350 magnetization
Broyden mixing:
rms(total) = 0.44557E-02 rms(broyden)= 0.44543E-02
rms(prec ) = 0.64972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
5.0831 2.6560 2.3464 1.0617 1.0617 1.3648 1.0744 1.0744 0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2844.05106986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39653703
PAW double counting = 5718.80984489 -5657.35518579
entropy T*S EENTRO = 0.01557846
eigenvalues EBANDS = -563.26555911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40780310 eV
energy without entropy = -90.42338156 energy(sigma->0) = -90.41299592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1183364E-02 (-0.6314045E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0412073 magnetization
Broyden mixing:
rms(total) = 0.34250E-02 rms(broyden)= 0.34213E-02
rms(prec ) = 0.48111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8369
5.7192 2.9153 2.6595 1.6825 1.0009 1.0009 1.1370 1.1370 1.0423 1.0423
0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2844.03002488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38632674
PAW double counting = 5714.56007686 -5653.10163727
entropy T*S EENTRO = 0.01556381
eigenvalues EBANDS = -563.28134299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40898646 eV
energy without entropy = -90.42455027 energy(sigma->0) = -90.41417440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.8902267E-03 (-0.1905742E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0412836 magnetization
Broyden mixing:
rms(total) = 0.19117E-02 rms(broyden)= 0.19110E-02
rms(prec ) = 0.24861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8280
6.3972 3.0266 2.4893 2.0070 0.9847 0.9847 1.1261 1.1261 1.0130 1.0130
0.9499 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2844.09523426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38518715
PAW double counting = 5715.99598807 -5654.53760008
entropy T*S EENTRO = 0.01557541
eigenvalues EBANDS = -563.21584426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40987669 eV
energy without entropy = -90.42545210 energy(sigma->0) = -90.41506849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1664002E-03 (-0.3741833E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0413398 magnetization
Broyden mixing:
rms(total) = 0.14124E-02 rms(broyden)= 0.14122E-02
rms(prec ) = 0.18694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8793
6.5458 3.2947 2.4627 2.4627 1.5437 0.9766 0.9766 1.1236 1.1236 1.0748
1.0748 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2844.03250432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38109238
PAW double counting = 5714.90220055 -5653.44317294
entropy T*S EENTRO = 0.01557192
eigenvalues EBANDS = -563.27528196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41004309 eV
energy without entropy = -90.42561501 energy(sigma->0) = -90.41523373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2600910E-03 (-0.5538670E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0409201 magnetization
Broyden mixing:
rms(total) = 0.40964E-03 rms(broyden)= 0.40851E-03
rms(prec ) = 0.59970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9173
7.2854 3.9821 2.6377 2.3430 1.6362 0.9696 0.9696 1.1098 1.1098 1.0677
1.0677 0.9407 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2844.04727544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38214404
PAW double counting = 5716.74726632 -5655.28861817
entropy T*S EENTRO = 0.01556785
eigenvalues EBANDS = -563.26143906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41030318 eV
energy without entropy = -90.42587103 energy(sigma->0) = -90.41549246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3663542E-04 (-0.4524622E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0408766 magnetization
Broyden mixing:
rms(total) = 0.47750E-03 rms(broyden)= 0.47740E-03
rms(prec ) = 0.61659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
7.4658 4.1509 2.6764 2.2462 2.0013 0.9914 0.9914 1.1310 1.1310 1.1797
1.1797 1.0000 1.0000 0.9320 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2844.04311919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38209292
PAW double counting = 5716.88063541 -5655.42212804
entropy T*S EENTRO = 0.01556769
eigenvalues EBANDS = -563.26543988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41033982 eV
energy without entropy = -90.42590750 energy(sigma->0) = -90.41552904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4393309E-04 (-0.4763891E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0408597 magnetization
Broyden mixing:
rms(total) = 0.27677E-03 rms(broyden)= 0.27669E-03
rms(prec ) = 0.35574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9768
7.7476 4.7143 2.8120 2.6399 2.0046 1.5450 0.9833 0.9833 1.1441 1.1441
1.1340 1.1340 0.9342 0.9342 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2844.04146605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38237197
PAW double counting = 5716.48588898 -5655.02757748
entropy T*S EENTRO = 0.01556799
eigenvalues EBANDS = -563.26722044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41038375 eV
energy without entropy = -90.42595174 energy(sigma->0) = -90.41557308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1707126E-04 (-0.4047785E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0409436 magnetization
Broyden mixing:
rms(total) = 0.17838E-03 rms(broyden)= 0.17824E-03
rms(prec ) = 0.22652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9303
7.7935 4.7825 2.7675 2.7675 2.1072 1.7643 0.9885 0.9885 1.1078 1.1078
1.0986 1.0986 0.9364 0.9364 0.8954 0.8954 0.7794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2844.02589409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38153117
PAW double counting = 5715.90156999 -5654.44312107
entropy T*S EENTRO = 0.01556702
eigenvalues EBANDS = -563.28210511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41040082 eV
energy without entropy = -90.42596784 energy(sigma->0) = -90.41558983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2639941E-05 (-0.9227021E-07)
number of electron 50.0000116 magnetization
augmentation part 2.0409436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.40690008
-Hartree energ DENC = -2844.02603601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38151435
PAW double counting = 5715.83570161 -5654.37724287
entropy T*S EENTRO = 0.01556584
eigenvalues EBANDS = -563.28195765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41040346 eV
energy without entropy = -90.42596930 energy(sigma->0) = -90.41559207
--------------------------------------------------------------------------------------------------------
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 -79.6574 2 -79.6911 3 -79.6787 4 -79.6463 5 -93.1220
6 -93.0982 7 -93.0030 8 -92.8075 9 -39.6634 10 -39.6453
11 -39.6464 12 -39.6228 13 -39.6369 14 -39.6438 15 -39.7047
16 -39.7218 17 -39.8387 18 -43.9643
E-fermi : -5.7816 XC(G=0): -2.6516 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2162 2.00000
2 -24.0140 2.00000
3 -23.6683 2.00000
4 -23.3374 2.00000
5 -14.0651 2.00000
6 -13.4438 2.00000
7 -12.5818 2.00000
8 -11.5709 2.00000
9 -10.5477 2.00000
10 -9.7869 2.00000
11 -9.4444 2.00000
12 -9.3251 2.00000
13 -8.9882 2.00000
14 -8.6199 2.00000
15 -8.4618 2.00000
16 -8.2091 2.00000
17 -7.8783 2.00000
18 -7.6979 2.00000
19 -7.0998 2.00000
20 -6.9419 2.00000
21 -6.7193 2.00000
22 -6.5305 2.00000
23 -6.3373 2.00061
24 -6.1993 2.01188
25 -5.9455 1.98993
26 0.0078 0.00000
27 0.0272 0.00000
28 0.5612 0.00000
29 0.6364 0.00000
30 0.7199 0.00000
31 1.1412 0.00000
32 1.3791 0.00000
33 1.5085 0.00000
34 1.6249 0.00000
35 1.7121 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2167 2.00000
2 -24.0146 2.00000
3 -23.6687 2.00000
4 -23.3379 2.00000
5 -14.0654 2.00000
6 -13.4441 2.00000
7 -12.5823 2.00000
8 -11.5714 2.00000
9 -10.5472 2.00000
10 -9.7868 2.00000
11 -9.4463 2.00000
12 -9.3259 2.00000
13 -8.9881 2.00000
14 -8.6204 2.00000
15 -8.4616 2.00000
16 -8.2090 2.00000
17 -7.8794 2.00000
18 -7.6984 2.00000
19 -7.1024 2.00000
20 -6.9435 2.00000
21 -6.7200 2.00000
22 -6.5314 2.00000
23 -6.3393 2.00058
24 -6.1953 2.01273
25 -5.9494 1.99872
26 0.0386 0.00000
27 0.1377 0.00000
28 0.5568 0.00000
29 0.6716 0.00000
30 0.7699 0.00000
31 0.9395 0.00000
32 1.2763 0.00000
33 1.4517 0.00000
34 1.6552 0.00000
35 1.6992 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2167 2.00000
2 -24.0146 2.00000
3 -23.6687 2.00000
4 -23.3379 2.00000
5 -14.0649 2.00000
6 -13.4438 2.00000
7 -12.5839 2.00000
8 -11.5717 2.00000
9 -10.5450 2.00000
10 -9.7870 2.00000
11 -9.4443 2.00000
12 -9.3281 2.00000
13 -8.9878 2.00000
14 -8.6192 2.00000
15 -8.4661 2.00000
16 -8.2109 2.00000
17 -7.8814 2.00000
18 -7.6978 2.00000
19 -7.0987 2.00000
20 -6.9437 2.00000
21 -6.7174 2.00000
22 -6.5346 2.00000
23 -6.3352 2.00064
24 -6.1998 2.01178
25 -5.9398 1.97540
26 0.0033 0.00000
27 0.0553 0.00000
28 0.5081 0.00000
29 0.6607 0.00000
30 0.9435 0.00000
31 0.9848 0.00000
32 1.1228 0.00000
33 1.5119 0.00000
34 1.5673 0.00000
35 1.7067 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2167 2.00000
2 -24.0145 2.00000
3 -23.6687 2.00000
4 -23.3378 2.00000
5 -14.0655 2.00000
6 -13.4439 2.00000
7 -12.5823 2.00000
8 -11.5717 2.00000
9 -10.5474 2.00000
10 -9.7876 2.00000
11 -9.4460 2.00000
12 -9.3253 2.00000
13 -8.9877 2.00000
14 -8.6195 2.00000
15 -8.4622 2.00000
16 -8.2100 2.00000
17 -7.8793 2.00000
18 -7.6987 2.00000
19 -7.1018 2.00000
20 -6.9404 2.00000
21 -6.7195 2.00000
22 -6.5317 2.00000
23 -6.3392 2.00058
24 -6.2002 2.01170
25 -5.9467 1.99262
26 0.0421 0.00000
27 0.1388 0.00000
28 0.4808 0.00000
29 0.6934 0.00000
30 0.7627 0.00000
31 1.0168 0.00000
32 1.2335 0.00000
33 1.4369 0.00000
34 1.5841 0.00000
35 1.7220 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2167 2.00000
2 -24.0145 2.00000
3 -23.6688 2.00000
4 -23.3378 2.00000
5 -14.0649 2.00000
6 -13.4438 2.00000
7 -12.5840 2.00000
8 -11.5714 2.00000
9 -10.5443 2.00000
10 -9.7865 2.00000
11 -9.4459 2.00000
12 -9.3284 2.00000
13 -8.9872 2.00000
14 -8.6190 2.00000
15 -8.4656 2.00000
16 -8.2102 2.00000
17 -7.8819 2.00000
18 -7.6977 2.00000
19 -7.1007 2.00000
20 -6.9444 2.00000
21 -6.7173 2.00000
22 -6.5349 2.00000
23 -6.3366 2.00062
24 -6.1948 2.01284
25 -5.9429 1.98356
26 0.0300 0.00000
27 0.1301 0.00000
28 0.5841 0.00000
29 0.7114 0.00000
30 0.8374 0.00000
31 1.0253 0.00000
32 1.1994 0.00000
33 1.3053 0.00000
34 1.5456 0.00000
35 1.5616 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2166 2.00000
2 -24.0145 2.00000
3 -23.6687 2.00000
4 -23.3380 2.00000
5 -14.0650 2.00000
6 -13.4436 2.00000
7 -12.5841 2.00000
8 -11.5718 2.00000
9 -10.5445 2.00000
10 -9.7874 2.00000
11 -9.4455 2.00000
12 -9.3279 2.00000
13 -8.9868 2.00000
14 -8.6182 2.00000
15 -8.4662 2.00000
16 -8.2112 2.00000
17 -7.8819 2.00000
18 -7.6981 2.00000
19 -7.0998 2.00000
20 -6.9414 2.00000
21 -6.7168 2.00000
22 -6.5352 2.00000
23 -6.3364 2.00062
24 -6.1997 2.01180
25 -5.9396 1.97501
26 0.0746 0.00000
27 0.1030 0.00000
28 0.4973 0.00000
29 0.6980 0.00000
30 0.8223 0.00000
31 1.0297 0.00000
32 1.1630 0.00000
33 1.3642 0.00000
34 1.5024 0.00000
35 1.7344 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2166 2.00000
2 -24.0145 2.00000
3 -23.6686 2.00000
4 -23.3379 2.00000
5 -14.0654 2.00000
6 -13.4439 2.00000
7 -12.5825 2.00000
8 -11.5715 2.00000
9 -10.5467 2.00000
10 -9.7871 2.00000
11 -9.4474 2.00000
12 -9.3257 2.00000
13 -8.9872 2.00000
14 -8.6194 2.00000
15 -8.4617 2.00000
16 -8.2093 2.00000
17 -7.8799 2.00000
18 -7.6986 2.00000
19 -7.1036 2.00000
20 -6.9412 2.00000
21 -6.7191 2.00000
22 -6.5322 2.00000
23 -6.3405 2.00056
24 -6.1952 2.01276
25 -5.9496 1.99920
26 0.0521 0.00000
27 0.2321 0.00000
28 0.6039 0.00000
29 0.6743 0.00000
30 0.8286 0.00000
31 0.9722 0.00000
32 1.1966 0.00000
33 1.2964 0.00000
34 1.4373 0.00000
35 1.5979 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2162 2.00000
2 -24.0141 2.00000
3 -23.6683 2.00000
4 -23.3375 2.00000
5 -14.0648 2.00000
6 -13.4434 2.00000
7 -12.5838 2.00000
8 -11.5712 2.00000
9 -10.5436 2.00000
10 -9.7866 2.00000
11 -9.4467 2.00000
12 -9.3280 2.00000
13 -8.9858 2.00000
14 -8.6176 2.00000
15 -8.4652 2.00000
16 -8.2102 2.00000
17 -7.8820 2.00000
18 -7.6974 2.00000
19 -7.1013 2.00000
20 -6.9416 2.00000
21 -6.7160 2.00000
22 -6.5353 2.00000
23 -6.3372 2.00061
24 -6.1942 2.01297
25 -5.9424 1.98226
26 0.0839 0.00000
27 0.1784 0.00000
28 0.5795 0.00000
29 0.6410 0.00000
30 0.9337 0.00000
31 1.1060 0.00000
32 1.1727 0.00000
33 1.3121 0.00000
34 1.5028 0.00000
35 1.5784 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
13.674 -16.754 -0.046 -0.021 0.004 0.058 0.027 -0.006
-16.754 20.557 0.059 0.027 -0.006 -0.075 -0.034 0.007
-0.046 0.059 -10.245 0.010 -0.036 12.654 -0.014 0.048
-0.021 0.027 0.010 -10.245 0.060 -0.014 12.654 -0.080
0.004 -0.006 -0.036 0.060 -10.340 0.048 -0.080 12.781
0.058 -0.075 12.654 -0.014 0.048 -15.550 0.019 -0.065
0.027 -0.034 -0.014 12.654 -0.080 0.019 -15.550 0.107
-0.006 0.007 0.048 -0.080 12.781 -0.065 0.107 -15.721
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.162 0.073 -0.015 0.066 0.030 -0.006
0.571 0.140 0.151 0.069 -0.014 0.030 0.014 -0.003
0.162 0.151 2.270 -0.021 0.071 0.282 -0.014 0.050
0.073 0.069 -0.021 2.285 -0.119 -0.014 0.284 -0.082
-0.015 -0.014 0.071 -0.119 2.457 0.050 -0.082 0.412
0.066 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 3.91741 995.87976 -125.39232 -59.25789 -27.90991 -579.13545
Hartree 737.80401 1412.17409 694.06374 -60.24793 -14.75566 -423.98513
E(xc) -204.15714 -203.44794 -204.44692 0.07282 -0.00300 -0.27935
Local -1318.87093 -2959.61186 -1165.78888 127.78336 41.48615 992.72890
n-local 17.22607 16.48517 15.81264 0.54449 -0.50490 -0.22087
augment 7.03136 6.38228 8.30742 -0.64245 0.13439 0.36278
Kinetic 746.46430 721.48875 766.94637 -8.17476 1.40398 10.27582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0518662 -3.1166974 -2.9648872 0.0776480 -0.1489525 -0.2532922
in kB -4.8896308 -4.9935020 -4.7502751 0.1244059 -0.2386483 -0.4058190
external PRESSURE = -4.8778026 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
-----------------------------------------------------------------------------------------------
-.320E+02 0.186E+03 0.621E+02 0.338E+02 -.205E+03 -.708E+02 -.185E+01 0.190E+02 0.874E+01 0.446E-05 -.347E-03 0.268E-03
-.591E+02 -.433E+02 0.134E+03 0.542E+02 0.391E+02 -.149E+03 0.486E+01 0.422E+01 0.142E+02 0.373E-03 0.292E-03 0.781E-04
0.139E+02 0.476E+02 -.126E+03 -.207E+00 -.484E+02 0.133E+03 -.136E+02 0.766E+00 -.753E+01 -.472E-03 -.374E-03 0.133E-03
0.111E+03 -.154E+03 0.264E+02 -.143E+03 0.156E+03 -.467E+02 0.324E+02 -.238E+01 0.204E+02 -.486E-03 0.600E-03 0.231E-03
0.117E+03 0.132E+03 -.141E+01 -.119E+03 -.134E+03 0.118E+01 0.284E+01 0.214E+01 0.240E+00 -.513E-03 -.647E-03 0.507E-04
-.163E+03 0.640E+02 0.184E+02 0.166E+03 -.648E+02 -.179E+02 -.348E+01 0.833E+00 -.559E+00 0.622E-03 -.466E-03 0.217E-03
0.787E+02 -.264E+02 -.147E+03 -.803E+02 0.277E+02 0.150E+03 0.159E+01 -.133E+01 -.301E+01 -.359E-03 0.818E-03 0.127E-03
-.203E+02 -.144E+03 0.439E+02 0.198E+02 0.148E+03 -.442E+02 0.503E+00 -.335E+01 0.243E+00 -.102E-03 0.890E-03 0.351E-04
0.119E+02 0.426E+02 -.253E+02 -.121E+02 -.452E+02 0.271E+02 0.190E+00 0.263E+01 -.178E+01 -.597E-04 -.710E-04 0.165E-04
0.443E+02 0.124E+02 0.284E+02 -.468E+02 -.122E+02 -.304E+02 0.244E+01 -.235E+00 0.200E+01 -.370E-04 -.620E-04 0.625E-04
-.336E+02 0.268E+02 0.331E+02 0.352E+02 -.284E+02 -.354E+02 -.156E+01 0.160E+01 0.230E+01 0.528E-04 -.723E-04 -.232E-05
-.419E+02 0.124E+01 -.318E+02 0.436E+02 -.741E+00 0.343E+02 -.176E+01 -.522E+00 -.254E+01 0.705E-04 -.368E-04 0.394E-04
0.479E+02 0.337E+01 -.209E+02 -.510E+02 -.390E+01 0.214E+02 0.312E+01 0.536E+00 -.513E+00 -.269E-04 0.217E-04 0.259E-04
-.129E+02 -.123E+02 -.466E+02 0.145E+02 0.129E+02 0.492E+02 -.161E+01 -.640E+00 -.263E+01 -.136E-04 0.553E-04 0.549E-04
0.299E+02 -.232E+02 0.233E+02 -.329E+02 0.239E+02 -.239E+02 0.303E+01 -.657E+00 0.601E+00 0.518E-04 0.889E-04 0.129E-04
-.246E+02 -.266E+02 0.290E+02 0.265E+02 0.280E+02 -.311E+02 -.188E+01 -.136E+01 0.211E+01 -.399E-04 0.728E-04 0.141E-04
-.217E+02 -.290E+02 -.243E+02 0.225E+02 0.301E+02 0.269E+02 -.791E+00 -.106E+01 -.268E+01 -.351E-04 0.791E-04 -.226E-04
-.632E+02 -.716E+02 -.591E+01 0.699E+02 0.765E+02 0.579E+01 -.667E+01 -.496E+01 0.920E-01 -.311E-03 -.112E-03 0.291E-04
-----------------------------------------------------------------------------------------------
-.177E+02 -.152E+02 -.296E+02 0.426E-13 -.284E-13 0.711E-13 0.177E+02 0.153E+02 0.296E+02 -.128E-02 0.731E-03 0.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67913 2.40745 4.72676 -0.023529 0.021956 0.018163
5.51698 4.75193 3.67709 -0.001045 0.004171 -0.003039
3.31908 3.79577 6.58701 0.024626 0.024973 0.011073
2.69156 6.44480 6.19171 -0.034828 -0.074359 0.073640
3.28384 2.48931 5.59335 0.002202 0.009606 0.006123
5.98538 3.31298 4.30536 -0.009724 0.040811 -0.013122
2.64200 5.15281 7.22546 -0.017486 0.017872 -0.010626
5.30094 6.38059 3.74231 0.005700 -0.001510 -0.033287
3.19456 1.25819 6.42281 0.006238 -0.006435 -0.004936
2.13177 2.60082 4.65632 0.006163 -0.009178 -0.018442
6.71252 2.56832 3.24543 0.002280 -0.015763 0.041292
6.82415 3.56291 5.51366 0.008375 -0.020502 -0.024455
1.19971 4.89740 7.46347 -0.026676 0.010491 0.020371
3.40541 5.46113 8.46708 -0.019370 -0.014925 0.006728
3.87453 6.70080 3.45062 0.053549 0.008844 -0.012731
6.19263 7.02749 2.74118 0.015708 0.025557 -0.031773
5.66256 6.90831 5.10031 -0.043936 -0.025373 -0.000191
3.48411 7.00416 6.20067 0.051751 0.003764 -0.024787
-----------------------------------------------------------------------------------
total drift: -0.014170 0.007515 0.011187
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4104034594 eV
energy without entropy= -90.4259692972 energy(sigma->0) = -90.41559207
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.213
2 1.232 2.980 0.005 4.217
3 1.234 2.977 0.004 4.216
4 1.246 2.944 0.011 4.200
5 0.671 0.956 0.306 1.934
6 0.671 0.956 0.308 1.935
7 0.674 0.961 0.300 1.934
8 0.686 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.092
User time (sec): 159.185
System time (sec): 0.908
Elapsed time (sec): 160.348
Maximum memory used (kb): 895980.
Average memory used (kb): N/A
Minor page faults: 165123
Major page faults: 0
Voluntary context switches: 3699