iterations/neb0_image04_iter62_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 23:22:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.227 0.483- 5 1.65 6 1.65
2 0.521 0.479 0.402- 6 1.64 8 1.66
3 0.329 0.366 0.670- 7 1.63 5 1.65
4 0.339 0.609 0.577- 18 0.97 7 1.66
5 0.330 0.233 0.573- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.587 0.333 0.438- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.518 0.701- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.523 0.645 0.405- 16 1.46 17 1.49 15 1.51 2 1.66
9 0.331 0.117 0.665- 5 1.48
10 0.213 0.234 0.481- 5 1.49
11 0.653 0.274 0.318- 6 1.49
12 0.685 0.349 0.551- 6 1.50
13 0.129 0.528 0.702- 7 1.49
14 0.338 0.563 0.829- 7 1.48
15 0.396 0.725 0.395- 8 1.51
16 0.581 0.684 0.276- 8 1.46
17 0.602 0.693 0.521- 8 1.49
18 0.308 0.694 0.543- 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)
0.467862740 0.227462500 0.482557150
0.520793160 0.478631370 0.401581830
0.328698600 0.366402590 0.670105850
0.338555210 0.609294870 0.576959850
0.330481260 0.233295360 0.573332450
0.586557750 0.333262350 0.438144240
0.277834130 0.518369560 0.701299140
0.523036140 0.644746620 0.404563030
0.330889350 0.117105130 0.665081820
0.212809270 0.233638370 0.481261480
0.653067870 0.273609750 0.318314640
0.685044800 0.348927880 0.550767080
0.129321110 0.527850240 0.702265150
0.338381800 0.563393350 0.829006120
0.395937200 0.725239430 0.395149820
0.581230810 0.683900230 0.276060010
0.601973560 0.692951230 0.521117550
0.307611380 0.694437150 0.543490790
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)
0.46786274 0.22746250 0.48255715
0.52079316 0.47863137 0.40158183
0.32869860 0.36640259 0.67010585
0.33855521 0.60929487 0.57695985
0.33048126 0.23329536 0.57333245
0.58655775 0.33326235 0.43814424
0.27783413 0.51836956 0.70129914
0.52303614 0.64474662 0.40456303
0.33088935 0.11710513 0.66508182
0.21280927 0.23363837 0.48126148
0.65306787 0.27360975 0.31831464
0.68504480 0.34892788 0.55076708
0.12932111 0.52785024 0.70226515
0.33838180 0.56339335 0.82900612
0.39593720 0.72523943 0.39514982
0.58123081 0.68390023 0.27606001
0.60197356 0.69295123 0.52111755
0.30761138 0.69443715 0.54349079
position of ions in cartesian coordinates (Angst):
4.67862740 2.27462500 4.82557150
5.20793160 4.78631370 4.01581830
3.28698600 3.66402590 6.70105850
3.38555210 6.09294870 5.76959850
3.30481260 2.33295360 5.73332450
5.86557750 3.33262350 4.38144240
2.77834130 5.18369560 7.01299140
5.23036140 6.44746620 4.04563030
3.30889350 1.17105130 6.65081820
2.12809270 2.33638370 4.81261480
6.53067870 2.73609750 3.18314640
6.85044800 3.48927880 5.50767080
1.29321110 5.27850240 7.02265150
3.38381800 5.63393350 8.29006120
3.95937200 7.25239430 3.95149820
5.81230810 6.83900230 2.76060010
6.01973560 6.92951230 5.21117550
3.07611380 6.94437150 5.43490790
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3708066E+03 (-0.1431435E+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 = 1054.98932874
-Hartree energ DENC = -2847.79249178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26870495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01116484
eigenvalues EBANDS = -269.37254665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.80664841 eV
energy without entropy = 370.81781325 energy(sigma->0) = 370.81037003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3663589E+03 (-0.3538226E+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 = 1054.98932874
-Hartree energ DENC = -2847.79249178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26870495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00326819
eigenvalues EBANDS = -635.74592121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.44770689 eV
energy without entropy = 4.44443870 energy(sigma->0) = 4.44661749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9973153E+02 (-0.9940348E+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 = 1054.98932874
-Hartree energ DENC = -2847.79249178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26870495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02664286
eigenvalues EBANDS = -735.50082506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.28382229 eV
energy without entropy = -95.31046516 energy(sigma->0) = -95.29270325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4421834E+01 (-0.4411931E+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 = 1054.98932874
-Hartree energ DENC = -2847.79249178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26870495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03757761
eigenvalues EBANDS = -739.93359342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.70565591 eV
energy without entropy = -99.74323351 energy(sigma->0) = -99.71818178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8571453E-01 (-0.8567315E-01)
number of electron 50.0000151 magnetization
augmentation part 2.6733194 magnetization
Broyden mixing:
rms(total) = 0.22157E+01 rms(broyden)= 0.22147E+01
rms(prec ) = 0.27237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -2847.79249178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26870495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03715801
eigenvalues EBANDS = -740.01888835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79137043 eV
energy without entropy = -99.82852844 energy(sigma->0) = -99.80375644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8493557E+01 (-0.3002540E+01)
number of electron 50.0000124 magnetization
augmentation part 2.1197654 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.12942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
1.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -2950.04758117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90053444
PAW double counting = 3095.07364639 -3033.47737310
entropy T*S EENTRO = 0.02865455
eigenvalues EBANDS = -634.40017483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29781379 eV
energy without entropy = -91.32646834 energy(sigma->0) = -91.30736531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8444825E+00 (-0.1762425E+00)
number of electron 50.0000120 magnetization
augmentation part 2.0306933 magnetization
Broyden mixing:
rms(total) = 0.47963E+00 rms(broyden)= 0.47957E+00
rms(prec ) = 0.58853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1298 1.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -2976.91234763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99800026
PAW double counting = 4711.16115846 -4649.69141436
entropy T*S EENTRO = 0.02874908
eigenvalues EBANDS = -608.66195699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45333125 eV
energy without entropy = -90.48208033 energy(sigma->0) = -90.46291427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3973652E+00 (-0.5559678E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0526005 magnetization
Broyden mixing:
rms(total) = 0.16586E+00 rms(broyden)= 0.16585E+00
rms(prec ) = 0.23101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.1784 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -2992.39535139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23446901
PAW double counting = 5417.92858292 -5356.46323502
entropy T*S EENTRO = 0.02693333
eigenvalues EBANDS = -594.01184486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05596607 eV
energy without entropy = -90.08289940 energy(sigma->0) = -90.06494385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9537698E-01 (-0.1358900E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0560030 magnetization
Broyden mixing:
rms(total) = 0.44783E-01 rms(broyden)= 0.44758E-01
rms(prec ) = 0.92854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.3778 1.1080 1.1080 1.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3008.67350275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23923377
PAW double counting = 5698.04609054 -5636.63437572
entropy T*S EENTRO = 0.02088868
eigenvalues EBANDS = -578.58340356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96058909 eV
energy without entropy = -89.98147778 energy(sigma->0) = -89.96755199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1050616E-01 (-0.5649861E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0445498 magnetization
Broyden mixing:
rms(total) = 0.34912E-01 rms(broyden)= 0.34895E-01
rms(prec ) = 0.60813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
2.3070 2.3070 0.9485 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3018.09705706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62288286
PAW double counting = 5729.17113905 -5667.77384651
entropy T*S EENTRO = 0.01648495
eigenvalues EBANDS = -569.51416615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95008293 eV
energy without entropy = -89.96656788 energy(sigma->0) = -89.95557792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3683633E-02 (-0.1475114E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0514227 magnetization
Broyden mixing:
rms(total) = 0.14808E-01 rms(broyden)= 0.14801E-01
rms(prec ) = 0.34714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
2.5880 2.1676 0.9514 1.2902 1.1675 1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3019.13868017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53356900
PAW double counting = 5656.60511434 -5595.15968968
entropy T*S EENTRO = 0.01618923
eigenvalues EBANDS = -568.43474923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95376657 eV
energy without entropy = -89.96995580 energy(sigma->0) = -89.95916298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1374324E-02 (-0.4403967E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0515770 magnetization
Broyden mixing:
rms(total) = 0.13350E-01 rms(broyden)= 0.13347E-01
rms(prec ) = 0.24815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
2.7107 2.7107 0.9341 1.2176 1.2176 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3022.20390708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64220604
PAW double counting = 5670.13906877 -5608.69051611
entropy T*S EENTRO = 0.01564552
eigenvalues EBANDS = -565.48211797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95514089 eV
energy without entropy = -89.97078641 energy(sigma->0) = -89.96035607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3773918E-02 (-0.3197485E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0485074 magnetization
Broyden mixing:
rms(total) = 0.76926E-02 rms(broyden)= 0.76889E-02
rms(prec ) = 0.14786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
3.9273 2.5203 2.2603 0.9465 1.0928 1.0928 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3023.77426491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65832390
PAW double counting = 5664.91977073 -5603.46939203
entropy T*S EENTRO = 0.01489825
eigenvalues EBANDS = -563.93273069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95891481 eV
energy without entropy = -89.97381306 energy(sigma->0) = -89.96388089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3601297E-02 (-0.1317669E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0483501 magnetization
Broyden mixing:
rms(total) = 0.65520E-02 rms(broyden)= 0.65503E-02
rms(prec ) = 0.97784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
4.5033 2.5298 2.2896 1.1612 1.1612 1.0692 0.9058 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.04655680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68643022
PAW double counting = 5674.16280371 -5612.70952865
entropy T*S EENTRO = 0.01479149
eigenvalues EBANDS = -562.69493601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96251611 eV
energy without entropy = -89.97730760 energy(sigma->0) = -89.96744660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1755361E-02 (-0.3216005E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0484100 magnetization
Broyden mixing:
rms(total) = 0.31603E-02 rms(broyden)= 0.31596E-02
rms(prec ) = 0.56999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8056
5.4860 2.6868 2.1622 1.4876 1.0822 1.0822 1.1433 1.1433 0.9312 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.23534663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68499519
PAW double counting = 5670.03354458 -5608.58147535
entropy T*S EENTRO = 0.01489338
eigenvalues EBANDS = -562.50536258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96427147 eV
energy without entropy = -89.97916485 energy(sigma->0) = -89.96923593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1967968E-02 (-0.4683462E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0494721 magnetization
Broyden mixing:
rms(total) = 0.27632E-02 rms(broyden)= 0.27608E-02
rms(prec ) = 0.41016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
6.0685 2.9943 2.4856 1.8650 1.0304 1.0304 1.1417 1.1417 1.0881 0.9043
0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.19213623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67159040
PAW double counting = 5666.83359308 -5605.38019145
entropy T*S EENTRO = 0.01499909
eigenvalues EBANDS = -562.53857428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96623944 eV
energy without entropy = -89.98123853 energy(sigma->0) = -89.97123913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9532256E-03 (-0.8032776E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0495413 magnetization
Broyden mixing:
rms(total) = 0.23554E-02 rms(broyden)= 0.23552E-02
rms(prec ) = 0.30489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8966
6.4583 3.1543 2.4408 2.1918 1.1104 1.1104 1.2855 1.1432 1.1432 0.9419
0.9419 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.23888005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67078179
PAW double counting = 5668.02349191 -5606.57072919
entropy T*S EENTRO = 0.01498285
eigenvalues EBANDS = -562.49131991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96719266 eV
energy without entropy = -89.98217551 energy(sigma->0) = -89.97218694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4161768E-03 (-0.1130961E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0492953 magnetization
Broyden mixing:
rms(total) = 0.85009E-03 rms(broyden)= 0.84846E-03
rms(prec ) = 0.11637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9385
6.9980 3.7234 2.4886 2.3295 1.4526 1.1155 1.1155 1.0780 1.0780 1.0235
1.0235 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.22511007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66931684
PAW double counting = 5669.15646037 -5607.70380057
entropy T*S EENTRO = 0.01492829
eigenvalues EBANDS = -562.50388364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96760884 eV
energy without entropy = -89.98253713 energy(sigma->0) = -89.97258493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1319154E-03 (-0.1047551E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0492280 magnetization
Broyden mixing:
rms(total) = 0.54401E-03 rms(broyden)= 0.54388E-03
rms(prec ) = 0.73577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9755
7.5069 3.9168 2.6018 2.3032 1.7730 1.1477 1.1477 1.1406 1.1406 1.0903
1.0903 1.0349 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.22517437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66926331
PAW double counting = 5669.83299302 -5608.38052690
entropy T*S EENTRO = 0.01494067
eigenvalues EBANDS = -562.50371642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96774075 eV
energy without entropy = -89.98268142 energy(sigma->0) = -89.97272098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.8410697E-04 (-0.1253663E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0490905 magnetization
Broyden mixing:
rms(total) = 0.33947E-03 rms(broyden)= 0.33918E-03
rms(prec ) = 0.44859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
7.6975 4.5689 2.7539 2.3606 2.1239 1.1306 1.1306 1.4204 1.0428 1.0428
1.1043 1.1043 0.9039 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.23588567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67023752
PAW double counting = 5670.46400847 -5609.01170113
entropy T*S EENTRO = 0.01494696
eigenvalues EBANDS = -562.49391095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96782486 eV
energy without entropy = -89.98277182 energy(sigma->0) = -89.97280718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3754396E-04 (-0.4358273E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0490961 magnetization
Broyden mixing:
rms(total) = 0.25620E-03 rms(broyden)= 0.25616E-03
rms(prec ) = 0.32003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
7.8053 4.7436 2.8092 2.5827 2.0441 1.6184 1.1547 1.1547 1.1227 1.1227
1.1191 1.1191 0.9147 0.9147 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.22709342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66989813
PAW double counting = 5670.15669120 -5608.70427606
entropy T*S EENTRO = 0.01495055
eigenvalues EBANDS = -562.50251274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96786240 eV
energy without entropy = -89.98281296 energy(sigma->0) = -89.97284592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1202432E-04 (-0.2322112E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0491542 magnetization
Broyden mixing:
rms(total) = 0.91384E-04 rms(broyden)= 0.91245E-04
rms(prec ) = 0.12078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
7.8174 4.8587 2.8888 2.6264 1.9768 1.6426 1.1121 1.1121 1.1078 1.1078
1.2202 1.2202 1.1006 1.0245 0.9821 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.21761709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66937606
PAW double counting = 5669.69500237 -5608.24241496
entropy T*S EENTRO = 0.01495140
eigenvalues EBANDS = -562.51165214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96787443 eV
energy without entropy = -89.98282583 energy(sigma->0) = -89.97285823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2837193E-05 (-0.9061352E-07)
number of electron 50.0000121 magnetization
augmentation part 2.0491542 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.98932874
-Hartree energ DENC = -3025.21441511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66920188
PAW double counting = 5669.55723077 -5608.10457894
entropy T*S EENTRO = 0.01494783
eigenvalues EBANDS = -562.51474363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96787727 eV
energy without entropy = -89.98282509 energy(sigma->0) = -89.97285987
--------------------------------------------------------------------------------------------------------
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 -79.5816 2 -79.4634 3 -79.7768 4 -79.9083 5 -93.1423
6 -93.0144 7 -93.1804 8 -92.5794 9 -39.6824 10 -39.6850
11 -39.5024 12 -39.4624 13 -39.8199 14 -39.7375 15 -39.5083
16 -39.2175 17 -39.5282 18 -44.2313
E-fermi : -5.6054 XC(G=0): -2.6166 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4545 2.00000
2 -23.9770 2.00000
3 -23.6373 2.00000
4 -23.2305 2.00000
5 -14.1952 2.00000
6 -13.3771 2.00000
7 -12.8091 2.00000
8 -11.5193 2.00000
9 -10.4895 2.00000
10 -10.0955 2.00000
11 -9.4130 2.00000
12 -9.2989 2.00000
13 -8.8946 2.00000
14 -8.8470 2.00000
15 -8.3077 2.00000
16 -8.1860 2.00000
17 -7.9295 2.00000
18 -7.2889 2.00000
19 -7.2352 2.00000
20 -6.9652 2.00000
21 -6.8543 2.00000
22 -6.2469 2.00006
23 -6.1991 2.00022
24 -6.0260 2.01131
25 -5.7692 1.98936
26 -0.0087 0.00000
27 0.2551 0.00000
28 0.3680 0.00000
29 0.6517 0.00000
30 0.8756 0.00000
31 1.1968 0.00000
32 1.3156 0.00000
33 1.5124 0.00000
34 1.6042 0.00000
35 1.7121 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4550 2.00000
2 -23.9776 2.00000
3 -23.6377 2.00000
4 -23.2310 2.00000
5 -14.1954 2.00000
6 -13.3775 2.00000
7 -12.8094 2.00000
8 -11.5200 2.00000
9 -10.4883 2.00000
10 -10.0965 2.00000
11 -9.4148 2.00000
12 -9.2991 2.00000
13 -8.8943 2.00000
14 -8.8468 2.00000
15 -8.3080 2.00000
16 -8.1867 2.00000
17 -7.9305 2.00000
18 -7.2894 2.00000
19 -7.2364 2.00000
20 -6.9674 2.00000
21 -6.8553 2.00000
22 -6.2481 2.00005
23 -6.1966 2.00024
24 -6.0275 2.01101
25 -5.7722 1.99634
26 0.1962 0.00000
27 0.2444 0.00000
28 0.3967 0.00000
29 0.6352 0.00000
30 0.7455 0.00000
31 0.9716 0.00000
32 1.2428 0.00000
33 1.4190 0.00000
34 1.5927 0.00000
35 1.7161 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4549 2.00000
2 -23.9775 2.00000
3 -23.6377 2.00000
4 -23.2311 2.00000
5 -14.1947 2.00000
6 -13.3774 2.00000
7 -12.8113 2.00000
8 -11.5197 2.00000
9 -10.4853 2.00000
10 -10.0961 2.00000
11 -9.4132 2.00000
12 -9.3079 2.00000
13 -8.8938 2.00000
14 -8.8460 2.00000
15 -8.3082 2.00000
16 -8.1889 2.00000
17 -7.9300 2.00000
18 -7.2911 2.00000
19 -7.2305 2.00000
20 -6.9645 2.00000
21 -6.8515 2.00000
22 -6.2430 2.00006
23 -6.2005 2.00021
24 -6.0352 2.00959
25 -5.7659 1.98132
26 -0.0083 0.00000
27 0.2986 0.00000
28 0.3423 0.00000
29 0.6607 0.00000
30 0.9799 0.00000
31 1.0242 0.00000
32 1.2050 0.00000
33 1.5531 0.00000
34 1.5969 0.00000
35 1.6481 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4551 2.00000
2 -23.9775 2.00000
3 -23.6377 2.00000
4 -23.2310 2.00000
5 -14.1955 2.00000
6 -13.3773 2.00000
7 -12.8095 2.00000
8 -11.5201 2.00000
9 -10.4892 2.00000
10 -10.0959 2.00000
11 -9.4138 2.00000
12 -9.2990 2.00000
13 -8.8956 2.00000
14 -8.8475 2.00000
15 -8.3074 2.00000
16 -8.1870 2.00000
17 -7.9307 2.00000
18 -7.2891 2.00000
19 -7.2366 2.00000
20 -6.9660 2.00000
21 -6.8541 2.00000
22 -6.2481 2.00005
23 -6.2008 2.00021
24 -6.0254 2.01144
25 -5.7704 1.99229
26 0.1006 0.00000
27 0.2411 0.00000
28 0.3980 0.00000
29 0.6041 0.00000
30 0.8046 0.00000
31 1.1786 0.00000
32 1.2750 0.00000
33 1.4558 0.00000
34 1.5674 0.00000
35 1.7090 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4549 2.00000
2 -23.9777 2.00000
3 -23.6376 2.00000
4 -23.2309 2.00000
5 -14.1947 2.00000
6 -13.3774 2.00000
7 -12.8113 2.00000
8 -11.5198 2.00000
9 -10.4838 2.00000
10 -10.0967 2.00000
11 -9.4146 2.00000
12 -9.3076 2.00000
13 -8.8929 2.00000
14 -8.8451 2.00000
15 -8.3079 2.00000
16 -8.1893 2.00000
17 -7.9306 2.00000
18 -7.2906 2.00000
19 -7.2305 2.00000
20 -6.9662 2.00000
21 -6.8517 2.00000
22 -6.2435 2.00006
23 -6.1974 2.00023
24 -6.0363 2.00942
25 -5.7683 1.98731
26 0.1225 0.00000
27 0.3282 0.00000
28 0.4151 0.00000
29 0.5922 0.00000
30 0.8007 0.00000
31 1.1369 0.00000
32 1.1736 0.00000
33 1.3607 0.00000
34 1.4585 0.00000
35 1.6344 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4549 2.00000
2 -23.9775 2.00000
3 -23.6378 2.00000
4 -23.2310 2.00000
5 -14.1947 2.00000
6 -13.3774 2.00000
7 -12.8114 2.00000
8 -11.5197 2.00000
9 -10.4848 2.00000
10 -10.0962 2.00000
11 -9.4135 2.00000
12 -9.3075 2.00000
13 -8.8944 2.00000
14 -8.8460 2.00000
15 -8.3073 2.00000
16 -8.1896 2.00000
17 -7.9304 2.00000
18 -7.2904 2.00000
19 -7.2308 2.00000
20 -6.9648 2.00000
21 -6.8506 2.00000
22 -6.2434 2.00006
23 -6.2015 2.00021
24 -6.0341 2.00980
25 -5.7665 1.98278
26 0.0335 0.00000
27 0.2584 0.00000
28 0.4514 0.00000
29 0.6845 0.00000
30 0.9103 0.00000
31 1.0561 0.00000
32 1.2788 0.00000
33 1.4001 0.00000
34 1.5191 0.00000
35 1.5577 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4550 2.00000
2 -23.9775 2.00000
3 -23.6376 2.00000
4 -23.2310 2.00000
5 -14.1955 2.00000
6 -13.3774 2.00000
7 -12.8095 2.00000
8 -11.5202 2.00000
9 -10.4878 2.00000
10 -10.0965 2.00000
11 -9.4152 2.00000
12 -9.2988 2.00000
13 -8.8948 2.00000
14 -8.8468 2.00000
15 -8.3073 2.00000
16 -8.1876 2.00000
17 -7.9310 2.00000
18 -7.2888 2.00000
19 -7.2366 2.00000
20 -6.9674 2.00000
21 -6.8543 2.00000
22 -6.2486 2.00005
23 -6.1974 2.00023
24 -6.0263 2.01125
25 -5.7728 1.99769
26 0.2293 0.00000
27 0.2530 0.00000
28 0.4753 0.00000
29 0.6372 0.00000
30 0.8018 0.00000
31 0.9647 0.00000
32 1.2113 0.00000
33 1.3642 0.00000
34 1.5658 0.00000
35 1.6599 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4546 2.00000
2 -23.9771 2.00000
3 -23.6373 2.00000
4 -23.2307 2.00000
5 -14.1945 2.00000
6 -13.3772 2.00000
7 -12.8110 2.00000
8 -11.5196 2.00000
9 -10.4831 2.00000
10 -10.0964 2.00000
11 -9.4146 2.00000
12 -9.3070 2.00000
13 -8.8933 2.00000
14 -8.8449 2.00000
15 -8.3067 2.00000
16 -8.1897 2.00000
17 -7.9306 2.00000
18 -7.2895 2.00000
19 -7.2302 2.00000
20 -6.9655 2.00000
21 -6.8503 2.00000
22 -6.2434 2.00006
23 -6.1977 2.00023
24 -6.0346 2.00970
25 -5.7683 1.98713
26 0.1456 0.00000
27 0.2922 0.00000
28 0.4744 0.00000
29 0.6174 0.00000
30 0.9077 0.00000
31 1.1559 0.00000
32 1.2552 0.00000
33 1.3469 0.00000
34 1.4004 0.00000
35 1.6689 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
13.660 -16.736 -0.051 -0.022 0.010 0.065 0.028 -0.012
-16.736 20.535 0.065 0.029 -0.012 -0.083 -0.036 0.015
-0.051 0.065 -10.241 0.013 -0.039 12.648 -0.017 0.052
-0.022 0.029 0.013 -10.233 0.060 -0.017 12.638 -0.081
0.010 -0.012 -0.039 0.060 -10.313 0.052 -0.081 12.745
0.065 -0.083 12.648 -0.017 0.052 -15.541 0.023 -0.070
0.028 -0.036 -0.017 12.638 -0.081 0.023 -15.527 0.109
-0.012 0.015 0.052 -0.081 12.745 -0.070 0.109 -15.671
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.179 0.076 -0.033 0.073 0.031 -0.013
0.564 0.139 0.169 0.073 -0.031 0.034 0.014 -0.006
0.179 0.169 2.281 -0.030 0.076 0.294 -0.019 0.054
0.076 0.073 -0.030 2.285 -0.114 -0.019 0.287 -0.083
-0.033 -0.031 0.076 -0.114 2.424 0.054 -0.083 0.393
0.073 0.034 0.294 -0.019 0.054 0.043 -0.006 0.015
0.031 0.014 -0.019 0.287 -0.083 -0.006 0.042 -0.023
-0.013 -0.006 0.054 -0.083 0.393 0.015 -0.023 0.072
------------------------ 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 -67.86640 1244.98119 -122.12757 -68.16488 -96.00488 -684.52112
Hartree 708.92956 1621.99186 694.30615 -38.21113 -52.07390 -489.03169
E(xc) -204.47618 -203.48600 -204.54687 -0.06735 -0.22212 -0.50254
Local -1230.12388 -3407.50291 -1167.60675 99.23587 139.42804 1161.48244
n-local 15.04520 15.69781 16.48801 -1.43167 0.32151 0.91664
augment 7.97028 5.91514 8.09128 0.62401 0.44215 0.35267
Kinetic 760.67695 711.33355 766.31143 8.98610 7.12665 9.59926
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3114089 -3.5363090 -1.5512760 0.9709491 -0.9825421 -1.7043369
in kB -3.7032869 -5.6657941 -2.4854193 1.5556326 -1.5742067 -2.7306499
external PRESSURE = -3.9515001 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.202E+03 0.677E+02 0.505E+02 -.223E+03 -.769E+02 -.397E+01 0.212E+02 0.929E+01 -.587E-04 -.427E-03 -.828E-04
-.505E+02 -.368E+02 0.141E+03 0.377E+02 0.340E+02 -.149E+03 0.126E+02 0.303E+01 0.799E+01 0.147E-03 0.185E-03 -.200E-03
0.474E+02 0.701E+02 -.168E+03 -.372E+02 -.751E+02 0.181E+03 -.103E+02 0.497E+01 -.127E+02 -.385E-03 0.748E-04 0.749E-04
0.464E+02 -.136E+03 -.882E+01 -.230E+02 0.118E+03 -.130E+01 -.235E+02 0.177E+02 0.105E+02 -.646E-03 0.827E-03 0.338E-03
0.116E+03 0.142E+03 -.115E+02 -.118E+03 -.145E+03 0.115E+02 0.231E+01 0.263E+01 -.113E+00 -.104E-03 -.321E-03 -.153E-03
-.173E+03 0.605E+02 0.423E+02 0.176E+03 -.611E+02 -.423E+02 -.343E+01 0.570E+00 0.729E-01 0.714E-04 -.865E-04 -.970E-04
0.110E+03 -.652E+02 -.151E+03 -.112E+03 0.669E+02 0.153E+03 0.187E+01 -.157E+01 -.222E+01 -.481E-03 -.368E-04 0.698E-03
-.533E+02 -.144E+03 0.569E+02 0.567E+02 0.149E+03 -.595E+02 -.352E+01 -.572E+01 0.260E+01 0.982E-04 0.287E-03 -.209E-03
0.945E+01 0.423E+02 -.296E+02 -.946E+01 -.449E+02 0.316E+02 -.304E-01 0.250E+01 -.202E+01 -.294E-04 -.592E-04 -.263E-04
0.456E+02 0.162E+02 0.265E+02 -.481E+02 -.162E+02 -.284E+02 0.245E+01 -.533E-03 0.195E+01 -.219E-04 -.311E-04 -.458E-05
-.326E+02 0.220E+02 0.387E+02 0.340E+02 -.231E+02 -.412E+02 -.140E+01 0.126E+01 0.252E+01 0.338E-04 -.383E-04 -.223E-04
-.462E+02 0.382E+01 -.277E+02 0.481E+02 -.350E+01 0.298E+02 -.201E+01 -.309E+00 -.229E+01 0.551E-04 -.816E-05 -.558E-05
0.507E+02 -.882E+01 -.142E+02 -.539E+02 0.898E+01 0.143E+02 0.315E+01 -.202E+00 -.118E-01 0.415E-05 0.152E-04 0.360E-04
-.698E+01 -.187E+02 -.489E+02 0.828E+01 0.196E+02 0.517E+02 -.134E+01 -.992E+00 -.276E+01 -.510E-04 0.310E-04 0.254E-04
0.208E+02 -.372E+02 0.253E+02 -.231E+02 0.386E+02 -.259E+02 0.235E+01 -.163E+01 0.344E+00 0.179E-04 0.105E-03 -.464E-04
-.206E+02 -.233E+02 0.393E+02 0.224E+02 0.242E+02 -.426E+02 -.119E+01 -.883E+00 0.285E+01 0.135E-06 0.513E-04 -.133E-04
-.348E+02 -.288E+02 -.226E+02 0.365E+02 0.298E+02 0.250E+02 -.164E+01 -.101E+01 -.246E+01 -.169E-05 0.590E-04 -.309E-04
0.428E+02 -.952E+02 0.271E+02 -.456E+02 0.103E+03 -.301E+02 0.251E+01 -.745E+01 0.313E+01 -.210E-03 0.612E-03 -.201E-03
-----------------------------------------------------------------------------------------------
0.250E+02 -.340E+02 -.167E+02 0.000E+00 0.853E-13 0.107E-13 -.250E+02 0.341E+02 0.167E+02 -.156E-02 0.124E-02 0.792E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67863 2.27463 4.82557 -0.073340 0.163225 0.114237
5.20793 4.78631 4.01582 -0.121413 0.241216 -0.072671
3.28699 3.66403 6.70106 -0.078707 -0.075468 0.074890
3.38555 6.09295 5.76960 -0.018698 -0.295416 0.417435
3.30481 2.33295 5.73332 0.086700 0.024610 -0.033438
5.86558 3.33262 4.38144 0.133957 0.004938 0.016984
2.77834 5.18370 7.01299 0.054404 0.164497 -0.157701
5.23036 6.44747 4.04563 -0.103689 -0.070672 -0.027568
3.30889 1.17105 6.65082 -0.033930 -0.156845 -0.023001
2.12809 2.33638 4.81261 0.036375 0.013516 0.081026
6.53068 2.73610 3.18315 -0.089711 0.096114 0.077270
6.85045 3.48928 5.50767 -0.159680 0.003839 -0.131896
1.29321 5.27850 7.02265 -0.063852 -0.044454 0.055978
3.38382 5.63393 8.29006 -0.034225 -0.083047 0.106356
3.95937 7.25239 3.95150 0.110991 -0.185043 -0.202890
5.81231 6.83900 2.76060 0.593317 0.079026 -0.416878
6.01974 6.92951 5.21118 0.059551 0.036544 -0.043366
3.07611 6.94437 5.43491 -0.298050 0.083418 0.165232
-----------------------------------------------------------------------------------
total drift: 0.015364 0.022861 -0.006427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9678772659 eV
energy without entropy= -89.9828250918 energy(sigma->0) = -89.97285987
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.963 0.006 4.208
2 1.231 2.974 0.004 4.210
3 1.234 2.981 0.005 4.219
4 1.243 2.968 0.009 4.220
5 0.672 0.954 0.303 1.930
6 0.669 0.950 0.305 1.923
7 0.674 0.964 0.303 1.940
8 0.681 0.962 0.209 1.851
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.156 0.001 0.000 0.156
17 0.151 0.001 0.000 0.152
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 163.162
User time (sec): 162.223
System time (sec): 0.940
Elapsed time (sec): 163.534
Maximum memory used (kb): 888664.
Average memory used (kb): N/A
Minor page faults: 141116
Major page faults: 0
Voluntary context switches: 5040