iterations/neb0_image07_iter189_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:18:30
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 0.472 0.237 0.495- 6 1.63 5 1.64
2 0.598 0.463 0.420- 6 1.64 8 1.64
3 0.305 0.348 0.681- 5 1.65 7 1.65
4 0.353 0.544 0.505- 8 1.65 7 1.65
5 0.333 0.221 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.303 0.451- 12 1.49 11 1.49 1 1.63 2 1.64
7 0.291 0.510 0.654- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.590 0.437- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.346 0.100 0.664- 5 1.48
10 0.222 0.212 0.481- 5 1.49
11 0.664 0.236 0.327- 6 1.49
12 0.712 0.286 0.563- 6 1.49
13 0.147 0.549 0.655- 7 1.49
14 0.369 0.583 0.759- 7 1.49
15 0.346 0.908 0.499- 18 0.75
16 0.466 0.642 0.301- 8 1.48
17 0.558 0.692 0.525- 8 1.48
18 0.317 0.849 0.535- 15 0.75
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)
0.472409860 0.237345640 0.495206190
0.598481540 0.462999980 0.420444230
0.304902210 0.347844830 0.680602230
0.353177780 0.544015910 0.504726180
0.332799700 0.220506530 0.579529060
0.615483570 0.302747870 0.450982010
0.291105970 0.510286260 0.653818130
0.495806780 0.590390130 0.436546820
0.345725600 0.099842750 0.664205150
0.221888350 0.211596550 0.480636610
0.663794730 0.236273790 0.327171440
0.712182340 0.285927900 0.562502290
0.147457440 0.549498010 0.654838940
0.368533290 0.582643250 0.759021710
0.345740050 0.907750960 0.499088850
0.465720560 0.642158180 0.300965400
0.558193770 0.691653010 0.525456090
0.316682410 0.849036270 0.535316480
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)
0.47240986 0.23734564 0.49520619
0.59848154 0.46299998 0.42044423
0.30490221 0.34784483 0.68060223
0.35317778 0.54401591 0.50472618
0.33279970 0.22050653 0.57952906
0.61548357 0.30274787 0.45098201
0.29110597 0.51028626 0.65381813
0.49580678 0.59039013 0.43654682
0.34572560 0.09984275 0.66420515
0.22188835 0.21159655 0.48063661
0.66379473 0.23627379 0.32717144
0.71218234 0.28592790 0.56250229
0.14745744 0.54949801 0.65483894
0.36853329 0.58264325 0.75902171
0.34574005 0.90775096 0.49908885
0.46572056 0.64215818 0.30096540
0.55819377 0.69165301 0.52545609
0.31668241 0.84903627 0.53531648
position of ions in cartesian coordinates (Angst):
4.72409860 2.37345640 4.95206190
5.98481540 4.62999980 4.20444230
3.04902210 3.47844830 6.80602230
3.53177780 5.44015910 5.04726180
3.32799700 2.20506530 5.79529060
6.15483570 3.02747870 4.50982010
2.91105970 5.10286260 6.53818130
4.95806780 5.90390130 4.36546820
3.45725600 0.99842750 6.64205150
2.21888350 2.11596550 4.80636610
6.63794730 2.36273790 3.27171440
7.12182340 2.85927900 5.62502290
1.47457440 5.49498010 6.54838940
3.68533290 5.82643250 7.59021710
3.45740050 9.07750960 4.99088850
4.65720560 6.42158180 3.00965400
5.58193770 6.91653010 5.25456090
3.16682410 8.49036270 5.35316480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
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) : 0.3716741E+03 (-0.1432566E+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 = 1110.37654491
-Hartree energ DENC = -2901.22337379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19814788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00088925
eigenvalues EBANDS = -270.40294026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.67408597 eV
energy without entropy = 371.67319672 energy(sigma->0) = 371.67378956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682916E+03 (-0.3557098E+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 = 1110.37654491
-Hartree energ DENC = -2901.22337379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19814788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00876850
eigenvalues EBANDS = -638.70244016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.38246533 eV
energy without entropy = 3.37369682 energy(sigma->0) = 3.37954249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9986434E+02 (-0.9954262E+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 = 1110.37654491
-Hartree energ DENC = -2901.22337379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19814788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01591133
eigenvalues EBANDS = -738.57392157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48187325 eV
energy without entropy = -96.49778458 energy(sigma->0) = -96.48717703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4609199E+01 (-0.4597282E+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 = 1110.37654491
-Hartree energ DENC = -2901.22337379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19814788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02067749
eigenvalues EBANDS = -743.18788721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09107274 eV
energy without entropy = -101.11175022 energy(sigma->0) = -101.09796523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9418071E-01 (-0.9412180E-01)
number of electron 49.9999944 magnetization
augmentation part 2.6915673 magnetization
Broyden mixing:
rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01
rms(prec ) = 0.27691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -2901.22337379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19814788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02036886
eigenvalues EBANDS = -743.28175929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18525345 eV
energy without entropy = -101.20562230 energy(sigma->0) = -101.19204306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8610713E+01 (-0.3055379E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1258224 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
1.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3002.60851949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00317009
PAW double counting = 3157.19674881 -3095.57592365
entropy T*S EENTRO = 0.02169584
eigenvalues EBANDS = -638.62340831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57454061 eV
energy without entropy = -92.59623644 energy(sigma->0) = -92.58177255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8560883E+00 (-0.1737198E+00)
number of electron 49.9999953 magnetization
augmentation part 2.0389553 magnetization
Broyden mixing:
rms(total) = 0.47909E+00 rms(broyden)= 0.47903E+00
rms(prec ) = 0.58248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1145 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3029.27613280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18406531
PAW double counting = 4880.67079544 -4819.17626456
entropy T*S EENTRO = 0.01884995
eigenvalues EBANDS = -613.15146177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71845233 eV
energy without entropy = -91.73730228 energy(sigma->0) = -91.72473564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3711533E+00 (-0.5281402E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0584604 magnetization
Broyden mixing:
rms(total) = 0.16352E+00 rms(broyden)= 0.16351E+00
rms(prec ) = 0.22230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.1999 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3044.77538233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46667857
PAW double counting = 5646.54804132 -5585.06380188
entropy T*S EENTRO = 0.01602514
eigenvalues EBANDS = -598.55055595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34729904 eV
energy without entropy = -91.36332418 energy(sigma->0) = -91.35264075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8154293E-01 (-0.1314009E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0607058 magnetization
Broyden mixing:
rms(total) = 0.41980E-01 rms(broyden)= 0.41958E-01
rms(prec ) = 0.84642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
2.4321 1.0990 1.0990 1.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3060.54120708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46655396
PAW double counting = 5950.72447572 -5889.29438643
entropy T*S EENTRO = 0.01529873
eigenvalues EBANDS = -583.64818710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26575610 eV
energy without entropy = -91.28105483 energy(sigma->0) = -91.27085568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8393927E-02 (-0.4210620E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0504630 magnetization
Broyden mixing:
rms(total) = 0.29340E-01 rms(broyden)= 0.29329E-01
rms(prec ) = 0.52481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.4941 2.4941 0.9580 1.1671 1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3070.21755775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84313981
PAW double counting = 5965.39210842 -5903.97563220
entropy T*S EENTRO = 0.01567664
eigenvalues EBANDS = -574.32679321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25736218 eV
energy without entropy = -91.27303882 energy(sigma->0) = -91.26258772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4283392E-02 (-0.1177856E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0571174 magnetization
Broyden mixing:
rms(total) = 0.13913E-01 rms(broyden)= 0.13905E-01
rms(prec ) = 0.29413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
2.7541 1.9551 1.7613 0.9636 1.1728 1.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3071.72712904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76273432
PAW double counting = 5886.54783360 -5825.08583614
entropy T*S EENTRO = 0.01583822
eigenvalues EBANDS = -572.78678263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26164557 eV
energy without entropy = -91.27748379 energy(sigma->0) = -91.26692498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2837899E-02 (-0.2443979E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0567806 magnetization
Broyden mixing:
rms(total) = 0.93670E-02 rms(broyden)= 0.93663E-02
rms(prec ) = 0.18648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8056
3.7117 2.5511 2.0823 1.1578 1.1578 0.9633 1.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3074.55822167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86211135
PAW double counting = 5906.72569554 -5845.26330052
entropy T*S EENTRO = 0.01568783
eigenvalues EBANDS = -570.05815209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26448347 eV
energy without entropy = -91.28017130 energy(sigma->0) = -91.26971274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3942847E-02 (-0.1634904E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0553877 magnetization
Broyden mixing:
rms(total) = 0.50574E-02 rms(broyden)= 0.50549E-02
rms(prec ) = 0.93621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7371
3.7813 2.4658 2.1413 0.9373 1.1309 1.1309 1.1545 1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3076.37943601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87667318
PAW double counting = 5901.88042291 -5840.41457064
entropy T*S EENTRO = 0.01568037
eigenvalues EBANDS = -568.25889222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26842632 eV
energy without entropy = -91.28410669 energy(sigma->0) = -91.27365311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2846305E-02 (-0.6461592E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0563349 magnetization
Broyden mixing:
rms(total) = 0.38485E-02 rms(broyden)= 0.38466E-02
rms(prec ) = 0.65449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
5.1149 2.4827 2.4827 1.1337 1.1337 1.2466 1.2466 0.9074 1.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3076.66267052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87208770
PAW double counting = 5903.87385303 -5842.40812691
entropy T*S EENTRO = 0.01592862
eigenvalues EBANDS = -567.97404064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27127262 eV
energy without entropy = -91.28720124 energy(sigma->0) = -91.27658216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1813994E-02 (-0.3872980E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0551186 magnetization
Broyden mixing:
rms(total) = 0.32477E-02 rms(broyden)= 0.32461E-02
rms(prec ) = 0.47911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
5.7751 2.7258 2.1887 1.9286 1.1331 1.1331 0.9401 0.9401 0.9582 0.9582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3077.11920198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88467656
PAW double counting = 5910.72113952 -5849.25975782
entropy T*S EENTRO = 0.01593213
eigenvalues EBANDS = -567.52757113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27308661 eV
energy without entropy = -91.28901875 energy(sigma->0) = -91.27839733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8770725E-03 (-0.1337533E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0552285 magnetization
Broyden mixing:
rms(total) = 0.13093E-02 rms(broyden)= 0.13082E-02
rms(prec ) = 0.23964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0056
6.8443 3.1599 2.5457 1.9338 1.1755 1.1755 1.2366 0.9490 1.0012 1.0202
1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3077.04802738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87528926
PAW double counting = 5907.14115364 -5845.67837363
entropy T*S EENTRO = 0.01585713
eigenvalues EBANDS = -567.59155881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27396369 eV
energy without entropy = -91.28982082 energy(sigma->0) = -91.27924940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8608835E-03 (-0.1213530E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0554771 magnetization
Broyden mixing:
rms(total) = 0.14078E-02 rms(broyden)= 0.14072E-02
rms(prec ) = 0.18720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9780
6.9701 3.3581 2.5263 2.1545 1.5577 1.0182 1.0182 1.1536 1.1536 0.9168
0.9544 0.9544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3077.01704935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87271937
PAW double counting = 5906.75046953 -5845.28674001
entropy T*S EENTRO = 0.01581869
eigenvalues EBANDS = -567.62173890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27482457 eV
energy without entropy = -91.29064326 energy(sigma->0) = -91.28009747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2159019E-03 (-0.1914078E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0554917 magnetization
Broyden mixing:
rms(total) = 0.75398E-03 rms(broyden)= 0.75382E-03
rms(prec ) = 0.99017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
7.1920 3.5937 2.5110 2.5110 1.0935 1.0935 1.3999 1.3999 1.1812 1.1812
1.0693 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3076.98844188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87061928
PAW double counting = 5905.15123946 -5843.68708425
entropy T*S EENTRO = 0.01586487
eigenvalues EBANDS = -567.64893406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27504047 eV
energy without entropy = -91.29090534 energy(sigma->0) = -91.28032876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1283587E-03 (-0.4097234E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0554488 magnetization
Broyden mixing:
rms(total) = 0.90236E-03 rms(broyden)= 0.90168E-03
rms(prec ) = 0.11515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
7.4540 4.1587 2.5075 2.5075 1.7981 1.1188 1.1188 1.1687 1.1687 1.1084
1.1084 0.9264 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3076.97443127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87009120
PAW double counting = 5905.16860372 -5843.70437025
entropy T*S EENTRO = 0.01589257
eigenvalues EBANDS = -567.66265091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27516883 eV
energy without entropy = -91.29106141 energy(sigma->0) = -91.28046636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2359786E-04 (-0.5687110E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0554119 magnetization
Broyden mixing:
rms(total) = 0.38184E-03 rms(broyden)= 0.38170E-03
rms(prec ) = 0.49662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9919
7.7092 4.5516 2.7713 2.4273 1.9624 1.0678 1.0678 1.1637 1.1637 1.0660
1.0660 0.9248 0.9503 0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3076.98272888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87094197
PAW double counting = 5905.58386653 -5844.11974265
entropy T*S EENTRO = 0.01586055
eigenvalues EBANDS = -567.65508605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27519243 eV
energy without entropy = -91.29105298 energy(sigma->0) = -91.28047928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1645643E-04 (-0.5234362E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0553435 magnetization
Broyden mixing:
rms(total) = 0.12995E-03 rms(broyden)= 0.12951E-03
rms(prec ) = 0.19193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0099
7.8551 4.7406 2.7335 2.6381 1.8899 1.8899 1.1133 1.1133 1.1155 1.1155
1.0871 1.0871 0.9287 0.9287 0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3076.99009292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87154214
PAW double counting = 5905.75000309 -5844.28601553
entropy T*S EENTRO = 0.01586046
eigenvalues EBANDS = -567.64820223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27520889 eV
energy without entropy = -91.29106935 energy(sigma->0) = -91.28049571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1692232E-04 (-0.2568703E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0553593 magnetization
Broyden mixing:
rms(total) = 0.11132E-03 rms(broyden)= 0.11120E-03
rms(prec ) = 0.14535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0006
7.9968 4.9631 3.0613 2.5468 2.3226 1.9570 1.0815 1.0815 1.1500 1.1500
0.9562 0.9562 1.0561 1.0561 0.9382 0.9382 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3076.98779343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87142245
PAW double counting = 5905.80257023 -5844.33867607
entropy T*S EENTRO = 0.01585484
eigenvalues EBANDS = -567.65029993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27522581 eV
energy without entropy = -91.29108065 energy(sigma->0) = -91.28051075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1606003E-05 (-0.6400121E-07)
number of electron 49.9999954 magnetization
augmentation part 2.0553593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.37654491
-Hartree energ DENC = -3076.98803801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87143899
PAW double counting = 5905.81502425 -5844.35116010
entropy T*S EENTRO = 0.01585410
eigenvalues EBANDS = -567.65004275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27522741 eV
energy without entropy = -91.29108152 energy(sigma->0) = -91.28051211
--------------------------------------------------------------------------------------------------------
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 -79.7293 2 -79.7062 3 -79.6791 4 -79.7843 5 -93.1155
6 -93.1279 7 -93.2066 8 -93.1549 9 -39.6752 10 -39.6433
11 -39.6825 12 -39.6253 13 -39.7605 14 -39.7644 15 -40.5924
16 -39.7303 17 -39.7112 18 -40.5891
E-fermi : -5.7234 XC(G=0): -2.5769 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3758 2.00000
2 -23.8344 2.00000
3 -23.7904 2.00000
4 -23.2675 2.00000
5 -14.2270 2.00000
6 -13.1288 2.00000
7 -12.9334 2.00000
8 -11.0269 2.00000
9 -10.3966 2.00000
10 -9.6400 2.00000
11 -9.3999 2.00000
12 -9.3222 2.00000
13 -9.2108 2.00000
14 -9.0605 2.00000
15 -8.7461 2.00000
16 -8.6441 2.00000
17 -8.1263 2.00000
18 -7.7022 2.00000
19 -7.5112 2.00000
20 -7.2361 2.00000
21 -7.0056 2.00000
22 -6.9209 2.00000
23 -6.2899 2.00046
24 -6.1335 2.01353
25 -5.8816 1.97533
26 0.1950 0.00000
27 0.3588 0.00000
28 0.5687 0.00000
29 0.5745 0.00000
30 0.6875 0.00000
31 1.1683 0.00000
32 1.3885 0.00000
33 1.5120 0.00000
34 1.5633 0.00000
35 1.7624 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3763 2.00000
2 -23.8350 2.00000
3 -23.7908 2.00000
4 -23.2680 2.00000
5 -14.2272 2.00000
6 -13.1292 2.00000
7 -12.9337 2.00000
8 -11.0274 2.00000
9 -10.3954 2.00000
10 -9.6413 2.00000
11 -9.3997 2.00000
12 -9.3237 2.00000
13 -9.2126 2.00000
14 -9.0606 2.00000
15 -8.7454 2.00000
16 -8.6450 2.00000
17 -8.1265 2.00000
18 -7.7035 2.00000
19 -7.5125 2.00000
20 -7.2360 2.00000
21 -7.0066 2.00000
22 -6.9216 2.00000
23 -6.2898 2.00046
24 -6.1333 2.01359
25 -5.8868 1.98845
26 0.3018 0.00000
27 0.3441 0.00000
28 0.4970 0.00000
29 0.6986 0.00000
30 0.7803 0.00000
31 0.9751 0.00000
32 1.2890 0.00000
33 1.5058 0.00000
34 1.5672 0.00000
35 1.7212 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3762 2.00000
2 -23.8350 2.00000
3 -23.7909 2.00000
4 -23.2680 2.00000
5 -14.2265 2.00000
6 -13.1308 2.00000
7 -12.9350 2.00000
8 -11.0270 2.00000
9 -10.3288 2.00000
10 -9.6965 2.00000
11 -9.5221 2.00000
12 -9.3663 2.00000
13 -9.2416 2.00000
14 -8.8462 2.00000
15 -8.7413 2.00000
16 -8.6408 2.00000
17 -8.1578 2.00000
18 -7.7024 2.00000
19 -7.5105 2.00000
20 -7.2317 2.00000
21 -7.0186 2.00000
22 -6.9268 2.00000
23 -6.2862 2.00051
24 -6.1333 2.01358
25 -5.8842 1.98201
26 0.2631 0.00000
27 0.2949 0.00000
28 0.4975 0.00000
29 0.5751 0.00000
30 0.9438 0.00000
31 0.9870 0.00000
32 1.3417 0.00000
33 1.5930 0.00000
34 1.7263 0.00000
35 1.8245 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3762 2.00000
2 -23.8350 2.00000
3 -23.7907 2.00000
4 -23.2681 2.00000
5 -14.2272 2.00000
6 -13.1291 2.00000
7 -12.9336 2.00000
8 -11.0275 2.00000
9 -10.3967 2.00000
10 -9.6406 2.00000
11 -9.4004 2.00000
12 -9.3228 2.00000
13 -9.2115 2.00000
14 -9.0612 2.00000
15 -8.7469 2.00000
16 -8.6438 2.00000
17 -8.1270 2.00000
18 -7.7031 2.00000
19 -7.5120 2.00000
20 -7.2371 2.00000
21 -7.0048 2.00000
22 -6.9218 2.00000
23 -6.2922 2.00044
24 -6.1336 2.01352
25 -5.8831 1.97918
26 0.2390 0.00000
27 0.4592 0.00000
28 0.5261 0.00000
29 0.6859 0.00000
30 0.6983 0.00000
31 0.8047 0.00000
32 1.3474 0.00000
33 1.4579 0.00000
34 1.7215 0.00000
35 1.7709 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3761 2.00000
2 -23.8350 2.00000
3 -23.7908 2.00000
4 -23.2680 2.00000
5 -14.2265 2.00000
6 -13.1310 2.00000
7 -12.9349 2.00000
8 -11.0269 2.00000
9 -10.3272 2.00000
10 -9.6967 2.00000
11 -9.5225 2.00000
12 -9.3670 2.00000
13 -9.2431 2.00000
14 -8.8453 2.00000
15 -8.7403 2.00000
16 -8.6414 2.00000
17 -8.1574 2.00000
18 -7.7026 2.00000
19 -7.5109 2.00000
20 -7.2309 2.00000
21 -7.0190 2.00000
22 -6.9264 2.00000
23 -6.2854 2.00052
24 -6.1326 2.01374
25 -5.8887 1.99301
26 0.2884 0.00000
27 0.3505 0.00000
28 0.4878 0.00000
29 0.6732 0.00000
30 0.9438 0.00000
31 1.0422 0.00000
32 1.3998 0.00000
33 1.4184 0.00000
34 1.5334 0.00000
35 1.6586 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3762 2.00000
2 -23.8349 2.00000
3 -23.7908 2.00000
4 -23.2680 2.00000
5 -14.2265 2.00000
6 -13.1308 2.00000
7 -12.9350 2.00000
8 -11.0269 2.00000
9 -10.3285 2.00000
10 -9.6965 2.00000
11 -9.5223 2.00000
12 -9.3663 2.00000
13 -9.2419 2.00000
14 -8.8462 2.00000
15 -8.7413 2.00000
16 -8.6402 2.00000
17 -8.1581 2.00000
18 -7.7024 2.00000
19 -7.5106 2.00000
20 -7.2317 2.00000
21 -7.0174 2.00000
22 -6.9266 2.00000
23 -6.2878 2.00049
24 -6.1327 2.01373
25 -5.8849 1.98373
26 0.2136 0.00000
27 0.3438 0.00000
28 0.5733 0.00000
29 0.6453 0.00000
30 0.9200 0.00000
31 1.1185 0.00000
32 1.2675 0.00000
33 1.4351 0.00000
34 1.4927 0.00000
35 1.7584 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3762 2.00000
2 -23.8349 2.00000
3 -23.7907 2.00000
4 -23.2681 2.00000
5 -14.2272 2.00000
6 -13.1292 2.00000
7 -12.9337 2.00000
8 -11.0274 2.00000
9 -10.3951 2.00000
10 -9.6414 2.00000
11 -9.3998 2.00000
12 -9.3237 2.00000
13 -9.2127 2.00000
14 -9.0609 2.00000
15 -8.7453 2.00000
16 -8.6443 2.00000
17 -8.1270 2.00000
18 -7.7031 2.00000
19 -7.5125 2.00000
20 -7.2361 2.00000
21 -7.0054 2.00000
22 -6.9216 2.00000
23 -6.2913 2.00045
24 -6.1324 2.01379
25 -5.8880 1.99127
26 0.2664 0.00000
27 0.4272 0.00000
28 0.4998 0.00000
29 0.7152 0.00000
30 0.9301 0.00000
31 0.9735 0.00000
32 1.2029 0.00000
33 1.3496 0.00000
34 1.6490 0.00000
35 1.6924 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3757 2.00000
2 -23.8346 2.00000
3 -23.7904 2.00000
4 -23.2677 2.00000
5 -14.2264 2.00000
6 -13.1307 2.00000
7 -12.9347 2.00000
8 -11.0265 2.00000
9 -10.3268 2.00000
10 -9.6964 2.00000
11 -9.5224 2.00000
12 -9.3666 2.00000
13 -9.2432 2.00000
14 -8.8448 2.00000
15 -8.7400 2.00000
16 -8.6404 2.00000
17 -8.1575 2.00000
18 -7.7020 2.00000
19 -7.5105 2.00000
20 -7.2301 2.00000
21 -7.0172 2.00000
22 -6.9257 2.00000
23 -6.2864 2.00051
24 -6.1312 2.01407
25 -5.8890 1.99363
26 0.2282 0.00000
27 0.3797 0.00000
28 0.5363 0.00000
29 0.6974 0.00000
30 1.0829 0.00000
31 1.1844 0.00000
32 1.3808 0.00000
33 1.4346 0.00000
34 1.5122 0.00000
35 1.6575 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
13.689 -16.774 -0.024 -0.019 -0.003 0.030 0.024 0.004
-16.774 20.583 0.031 0.024 0.004 -0.039 -0.031 -0.004
-0.024 0.031 -10.245 0.013 -0.040 12.654 -0.017 0.053
-0.019 0.024 0.013 -10.255 0.063 -0.017 12.669 -0.084
-0.003 0.004 -0.040 0.063 -10.363 0.053 -0.084 12.812
0.030 -0.039 12.654 -0.017 0.053 -15.550 0.023 -0.072
0.024 -0.031 -0.017 12.669 -0.084 0.023 -15.569 0.113
0.004 -0.004 0.053 -0.084 12.812 -0.072 0.113 -15.762
total augmentation occupancy for first ion, spin component: 1
3.031 0.585 0.085 0.066 0.009 0.034 0.027 0.004
0.585 0.141 0.078 0.062 0.008 0.015 0.012 0.002
0.085 0.078 2.256 -0.034 0.082 0.268 -0.019 0.054
0.066 0.062 -0.034 2.294 -0.122 -0.019 0.286 -0.085
0.009 0.008 0.082 -0.122 2.502 0.055 -0.085 0.431
0.034 0.015 0.268 -0.019 0.055 0.036 -0.006 0.016
0.027 0.012 -0.019 0.286 -0.085 -0.006 0.042 -0.024
0.004 0.002 0.054 -0.085 0.431 0.016 -0.024 0.083
------------------------ 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 341.33092 1119.08810 -350.04462 -62.59227 -133.55591 -709.32754
Hartree 992.93060 1599.65822 484.39773 -48.39630 -88.43612 -459.62666
E(xc) -204.50921 -204.12432 -204.89832 0.06204 -0.16982 -0.63317
Local -1908.94864 -3280.32504 -724.40639 113.10338 215.55977 1144.87849
n-local 14.97683 14.88325 15.72777 -1.15318 0.81214 0.79785
augment 7.38907 7.01747 7.85950 0.08305 0.08071 0.76852
Kinetic 746.57496 734.55842 760.85096 -0.85379 5.51610 23.08833
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7224175 -1.7108425 -2.9803015 0.2529256 -0.1931209 -0.0541752
in kB -4.3617956 -2.7410730 -4.7749715 0.4052317 -0.3094140 -0.0867983
external PRESSURE = -3.9592800 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.174E+03 0.596E+02 0.331E+02 -.184E+03 -.674E+02 0.108E+01 0.973E+01 0.778E+01 0.884E-04 -.120E-03 -.916E-04
-.188E+03 -.697E+02 0.109E+03 0.205E+03 0.762E+02 -.118E+03 -.164E+02 -.637E+01 0.920E+01 0.336E-03 0.203E-03 -.272E-03
0.997E+02 0.603E+02 -.213E+03 -.102E+03 -.671E+02 0.237E+03 0.244E+01 0.699E+01 -.241E+02 -.297E-03 0.179E-03 -.213E-03
0.128E+03 -.120E+03 0.812E+02 -.143E+03 0.117E+03 -.968E+02 0.155E+02 0.221E+01 0.156E+02 -.197E-03 0.182E-03 -.152E-03
0.103E+03 0.151E+03 -.135E+02 -.105E+03 -.154E+03 0.135E+02 0.236E+01 0.274E+01 0.453E-03 -.223E-03 -.439E-03 -.139E-03
-.165E+03 0.937E+02 0.389E+02 0.168E+03 -.953E+02 -.387E+02 -.290E+01 0.149E+01 -.188E+00 0.223E-03 0.753E-03 -.238E-03
0.993E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.870E+00 -.209E+01 -.171E+01 0.176E-04 0.590E-03 -.267E-03
-.508E+02 -.163E+03 0.739E+02 0.514E+02 0.166E+03 -.745E+02 -.468E+00 -.331E+01 0.466E+00 0.151E-03 -.508E-03 -.377E-05
0.520E+01 0.422E+02 -.300E+02 -.497E+01 -.449E+02 0.319E+02 -.300E+00 0.265E+01 -.186E+01 -.183E-04 -.695E-04 -.471E-06
0.438E+02 0.193E+02 0.290E+02 -.462E+02 -.196E+02 -.311E+02 0.235E+01 0.180E+00 0.211E+01 -.163E-04 -.173E-04 -.190E-05
-.276E+02 0.266E+02 0.405E+02 0.286E+02 -.281E+02 -.432E+02 -.105E+01 0.142E+01 0.267E+01 0.947E-05 0.352E-04 -.145E-04
-.434E+02 0.139E+02 -.292E+02 0.455E+02 -.142E+02 0.316E+02 -.207E+01 0.361E+00 -.239E+01 0.115E-04 0.440E-04 -.181E-04
0.489E+02 -.202E+02 -.121E+02 -.519E+02 0.210E+02 0.121E+02 0.308E+01 -.836E+00 -.248E-01 0.218E-04 0.220E-04 0.635E-05
-.114E+02 -.295E+02 -.454E+02 0.130E+02 0.309E+02 0.476E+02 -.162E+01 -.152E+01 -.223E+01 -.877E-05 0.544E-04 0.116E-04
-.129E+01 -.142E+02 0.135E+02 0.329E+01 0.182E+02 -.160E+02 -.197E+01 -.398E+01 0.245E+01 -.476E-05 -.288E-04 0.386E-04
0.398E+01 -.279E+02 0.479E+02 -.465E+01 0.290E+02 -.509E+02 0.659E+00 -.112E+01 0.296E+01 0.244E-04 -.194E-04 0.934E-05
-.277E+02 -.412E+02 -.186E+02 0.292E+02 0.434E+02 0.205E+02 -.133E+01 -.218E+01 -.192E+01 -.289E-04 -.237E-04 -.205E-04
0.169E+02 0.572E+01 -.101E+02 -.189E+02 -.974E+01 0.126E+02 0.198E+01 0.396E+01 -.247E+01 0.286E-04 0.315E-04 0.595E-05
-----------------------------------------------------------------------------------------------
-.223E+01 -.103E+02 -.637E+01 0.426E-13 -.119E-12 0.462E-13 0.222E+01 0.103E+02 0.637E+01 0.119E-03 0.868E-03 -.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72410 2.37346 4.95206 -0.063739 -0.121580 -0.030781
5.98482 4.63000 4.20444 -0.066029 0.134937 0.015903
3.04902 3.47845 6.80602 0.038636 0.177440 -0.036185
3.53178 5.44016 5.04726 -0.094550 0.095505 0.072676
3.32800 2.20507 5.79529 0.036529 -0.053347 0.000222
6.15484 3.02748 4.50982 0.085225 -0.035794 0.025052
2.91106 5.10286 6.53818 -0.039498 -0.052844 0.060365
4.95807 5.90390 4.36547 0.052414 -0.023169 -0.075960
3.45726 0.99843 6.64205 -0.065337 -0.035567 0.063808
2.21888 2.11597 4.80637 -0.008082 -0.064807 0.005968
6.63795 2.36274 3.27171 -0.051882 -0.016463 -0.005966
7.12182 2.85928 5.62502 0.068252 -0.002214 0.043433
1.47457 5.49498 6.54839 0.054340 -0.025870 -0.025828
3.68533 5.82643 7.59022 -0.028890 -0.051441 -0.037180
3.45740 9.07751 4.99089 0.027915 0.025585 -0.050162
4.65721 6.42158 3.00965 -0.008018 0.059385 -0.022640
5.58194 6.91653 5.25456 0.109397 0.047218 -0.013515
3.16682 8.49036 5.35316 -0.046683 -0.056975 0.010790
-----------------------------------------------------------------------------------
total drift: -0.010098 0.011048 -0.006958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2752274135 eV
energy without entropy= -91.2910815153 energy(sigma->0) = -91.28051211
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.987 0.004 4.223
2 1.236 2.975 0.005 4.216
3 1.241 2.960 0.006 4.207
4 1.239 2.966 0.005 4.211
5 0.674 0.957 0.306 1.937
6 0.672 0.960 0.313 1.945
7 0.675 0.956 0.298 1.929
8 0.675 0.958 0.305 1.938
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.247
User time (sec): 162.327
System time (sec): 0.920
Elapsed time (sec): 163.735
Maximum memory used (kb): 887412.
Average memory used (kb): N/A
Minor page faults: 180733
Major page faults: 0
Voluntary context switches: 4957