./iterations/neb0_image03_iter230_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 07:13:56
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 0.456 0.267 0.490- 6 1.63 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.351 0.700- 5 1.64 7 1.65
4 0.315 0.618 0.632- 18 0.99 7 1.67
5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.256 0.504 0.738- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.565 0.657 0.361- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.341 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.642 0.270 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.49
13 0.107 0.510 0.738- 7 1.49
14 0.317 0.536 0.870- 7 1.48
15 0.437 0.724 0.326- 8 1.49
16 0.666 0.684 0.255- 8 1.49
17 0.616 0.709 0.491- 8 1.49
18 0.259 0.635 0.552- 4 0.99
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)
0.456444880 0.267446520 0.490233250
0.533587070 0.494977460 0.368395420
0.304384320 0.351070620 0.700057760
0.314989740 0.617747810 0.631777320
0.323778010 0.238373790 0.582183390
0.582722810 0.351450390 0.429718090
0.256287800 0.503901010 0.738497280
0.564667670 0.656744500 0.361392010
0.340855460 0.106380860 0.649189280
0.206375230 0.239860530 0.489930650
0.641676760 0.270181280 0.320852210
0.682729480 0.376366330 0.537009400
0.107499910 0.509585940 0.737874730
0.316608490 0.536263060 0.869596830
0.437133030 0.724187840 0.326147810
0.665721580 0.683954620 0.255153460
0.615799790 0.708608420 0.490936270
0.258824180 0.635417100 0.552112520
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)
0.45644488 0.26744652 0.49023325
0.53358707 0.49497746 0.36839542
0.30438432 0.35107062 0.70005776
0.31498974 0.61774781 0.63177732
0.32377801 0.23837379 0.58218339
0.58272281 0.35145039 0.42971809
0.25628780 0.50390101 0.73849728
0.56466767 0.65674450 0.36139201
0.34085546 0.10638086 0.64918928
0.20637523 0.23986053 0.48993065
0.64167676 0.27018128 0.32085221
0.68272948 0.37636633 0.53700940
0.10749991 0.50958594 0.73787473
0.31660849 0.53626306 0.86959683
0.43713303 0.72418784 0.32614781
0.66572158 0.68395462 0.25515346
0.61579979 0.70860842 0.49093627
0.25882418 0.63541710 0.55211252
position of ions in cartesian coordinates (Angst):
4.56444880 2.67446520 4.90233250
5.33587070 4.94977460 3.68395420
3.04384320 3.51070620 7.00057760
3.14989740 6.17747810 6.31777320
3.23778010 2.38373790 5.82183390
5.82722810 3.51450390 4.29718090
2.56287800 5.03901010 7.38497280
5.64667670 6.56744500 3.61392010
3.40855460 1.06380860 6.49189280
2.06375230 2.39860530 4.89930650
6.41676760 2.70181280 3.20852210
6.82729480 3.76366330 5.37009400
1.07499910 5.09585940 7.37874730
3.16608490 5.36263060 8.69596830
4.37133030 7.24187840 3.26147810
6.65721580 6.83954620 2.55153460
6.15799790 7.08608420 4.90936270
2.58824180 6.35417100 5.52112520
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3628371E+03 (-0.1432072E+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 = 846.08410438
-Hartree energ DENC = -2641.67541743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75310546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00952321
eigenvalues EBANDS = -274.05906088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.83707272 eV
energy without entropy = 362.82754951 energy(sigma->0) = 362.83389832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3624496E+03 (-0.3517108E+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 = 846.08410438
-Hartree energ DENC = -2641.67541743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75310546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00331460
eigenvalues EBANDS = -636.50243904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.38748596 eV
energy without entropy = 0.38417136 energy(sigma->0) = 0.38638109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9641351E+02 (-0.9609534E+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 = 846.08410438
-Hartree energ DENC = -2641.67541743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75310546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02193936
eigenvalues EBANDS = -732.93456966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02601990 eV
energy without entropy = -96.04795926 energy(sigma->0) = -96.03333302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4221866E+01 (-0.4211139E+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 = 846.08410438
-Hartree energ DENC = -2641.67541743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75310546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02578076
eigenvalues EBANDS = -737.16027712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24788596 eV
energy without entropy = -100.27366672 energy(sigma->0) = -100.25647955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8395384E-01 (-0.8392174E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6648769 magnetization
Broyden mixing:
rms(total) = 0.22201E+01 rms(broyden)= 0.22191E+01
rms(prec ) = 0.27318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2641.67541743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75310546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02547520
eigenvalues EBANDS = -737.24392540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33183980 eV
energy without entropy = -100.35731501 energy(sigma->0) = -100.34033154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8611497E+01 (-0.3099591E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1020574 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.13052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2744.84274038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50779991
PAW double counting = 3103.79850113 -3042.20481830
entropy T*S EENTRO = 0.02754864
eigenvalues EBANDS = -630.72588930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72034274 eV
energy without entropy = -91.74789137 energy(sigma->0) = -91.72952561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8453203E+00 (-0.1794364E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0162330 magnetization
Broyden mixing:
rms(total) = 0.48511E+00 rms(broyden)= 0.48505E+00
rms(prec ) = 0.59365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1332 1.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2771.14755672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.59906069
PAW double counting = 4724.28337045 -4662.79488167
entropy T*S EENTRO = 0.02432314
eigenvalues EBANDS = -605.55859393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87502246 eV
energy without entropy = -90.89934561 energy(sigma->0) = -90.88313018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3965854E+00 (-0.5757241E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0392596 magnetization
Broyden mixing:
rms(total) = 0.16812E+00 rms(broyden)= 0.16810E+00
rms(prec ) = 0.23150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1915 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2786.45424816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85582495
PAW double counting = 5443.82806992 -5382.34146743
entropy T*S EENTRO = 0.02323812
eigenvalues EBANDS = -591.10911001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47843703 eV
energy without entropy = -90.50167515 energy(sigma->0) = -90.48618307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9202944E-01 (-0.1341417E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0426089 magnetization
Broyden mixing:
rms(total) = 0.43989E-01 rms(broyden)= 0.43968E-01
rms(prec ) = 0.89549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
2.3881 1.1080 1.1080 1.4955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2802.63502181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88862341
PAW double counting = 5744.33338016 -5682.90193731
entropy T*S EENTRO = 0.02237260
eigenvalues EBANDS = -575.81308021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38640759 eV
energy without entropy = -90.40878020 energy(sigma->0) = -90.39386513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7202434E-02 (-0.5225829E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0314238 magnetization
Broyden mixing:
rms(total) = 0.34479E-01 rms(broyden)= 0.34463E-01
rms(prec ) = 0.58524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
2.2203 2.2203 0.9086 1.1152 1.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2811.66302641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27268298
PAW double counting = 5784.72824915 -5723.31139292
entropy T*S EENTRO = 0.02111515
eigenvalues EBANDS = -567.14608868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37920516 eV
energy without entropy = -90.40032031 energy(sigma->0) = -90.38624354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3977878E-02 (-0.8108525E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0346334 magnetization
Broyden mixing:
rms(total) = 0.13126E-01 rms(broyden)= 0.13124E-01
rms(prec ) = 0.34134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
2.6511 2.0478 1.0590 1.0905 1.1947 1.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2812.38136968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20428036
PAW double counting = 5727.82898911 -5666.37703909
entropy T*S EENTRO = 0.02124803
eigenvalues EBANDS = -566.39854734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38318304 eV
energy without entropy = -90.40443107 energy(sigma->0) = -90.39026571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3886511E-02 (-0.7654579E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0383593 magnetization
Broyden mixing:
rms(total) = 0.14303E-01 rms(broyden)= 0.14293E-01
rms(prec ) = 0.25172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.7032 2.7032 1.1677 1.1677 0.9779 1.0479 1.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2815.13079267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28474974
PAW double counting = 5727.03517909 -5665.56984413
entropy T*S EENTRO = 0.02104692
eigenvalues EBANDS = -563.74666406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38706955 eV
energy without entropy = -90.40811647 energy(sigma->0) = -90.39408519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.3175634E-02 (-0.2112505E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0366578 magnetization
Broyden mixing:
rms(total) = 0.88258E-02 rms(broyden)= 0.88234E-02
rms(prec ) = 0.15838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
3.4226 2.5179 1.9830 0.9197 1.0807 1.0807 1.0624 1.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2816.15884569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27602675
PAW double counting = 5709.20697432 -5647.73824212
entropy T*S EENTRO = 0.02056391
eigenvalues EBANDS = -562.71597791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39024518 eV
energy without entropy = -90.41080909 energy(sigma->0) = -90.39709982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3288200E-02 (-0.1490636E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0351307 magnetization
Broyden mixing:
rms(total) = 0.69578E-02 rms(broyden)= 0.69553E-02
rms(prec ) = 0.10416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
4.2325 2.4339 2.4339 1.1467 1.1467 1.0594 0.8713 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2817.61553261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31957126
PAW double counting = 5723.30881937 -5661.84092488
entropy T*S EENTRO = 0.02021725
eigenvalues EBANDS = -561.30493934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39353338 eV
energy without entropy = -90.41375063 energy(sigma->0) = -90.40027247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2188972E-02 (-0.3523751E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0345953 magnetization
Broyden mixing:
rms(total) = 0.49730E-02 rms(broyden)= 0.49724E-02
rms(prec ) = 0.73143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7659
5.1375 2.5704 2.4678 1.0484 1.0484 1.3103 1.0846 1.0846 0.9537 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2818.08018949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32964596
PAW double counting = 5725.19078827 -5663.72486775
entropy T*S EENTRO = 0.02018974
eigenvalues EBANDS = -560.85054466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39572236 eV
energy without entropy = -90.41591210 energy(sigma->0) = -90.40245227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1489199E-02 (-0.7020865E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0364080 magnetization
Broyden mixing:
rms(total) = 0.27788E-02 rms(broyden)= 0.27736E-02
rms(prec ) = 0.41906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
5.8847 2.7526 2.5013 1.7100 1.0311 1.0311 1.1278 1.1278 0.9634 0.9634
0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2817.99457021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31378139
PAW double counting = 5719.55801065 -5658.08863113
entropy T*S EENTRO = 0.02031147
eigenvalues EBANDS = -560.92536929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39721156 eV
energy without entropy = -90.41752303 energy(sigma->0) = -90.40398205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7993203E-03 (-0.9029797E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0363271 magnetization
Broyden mixing:
rms(total) = 0.25030E-02 rms(broyden)= 0.25028E-02
rms(prec ) = 0.32730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8619
6.2391 2.9216 2.3511 2.3511 1.0679 1.0679 1.1549 1.1549 1.1628 0.9787
0.9787 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2818.02213111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31173939
PAW double counting = 5720.85476148 -5659.38635936
entropy T*S EENTRO = 0.02025117
eigenvalues EBANDS = -560.89552802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39801088 eV
energy without entropy = -90.41826204 energy(sigma->0) = -90.40476126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.5355450E-03 (-0.1580301E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0360407 magnetization
Broyden mixing:
rms(total) = 0.76846E-03 rms(broyden)= 0.76560E-03
rms(prec ) = 0.11156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
6.8687 3.7029 2.5555 2.1440 1.5858 1.0710 1.0710 1.1101 1.1101 1.0024
1.0024 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2817.99167993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30833905
PAW double counting = 5722.68546104 -5661.21700857
entropy T*S EENTRO = 0.02015004
eigenvalues EBANDS = -560.92306362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39854642 eV
energy without entropy = -90.41869646 energy(sigma->0) = -90.40526310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1045970E-03 (-0.1419825E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0359385 magnetization
Broyden mixing:
rms(total) = 0.66091E-03 rms(broyden)= 0.66079E-03
rms(prec ) = 0.87694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
7.2098 3.8446 2.4486 2.4486 1.7218 1.1010 1.1010 1.1561 1.1561 1.0771
1.0771 0.9274 0.9274 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2818.00961225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30989765
PAW double counting = 5723.67159244 -5662.20350860
entropy T*S EENTRO = 0.02017014
eigenvalues EBANDS = -560.90644596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39865102 eV
energy without entropy = -90.41882116 energy(sigma->0) = -90.40537440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.7401170E-04 (-0.1221568E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0357832 magnetization
Broyden mixing:
rms(total) = 0.50773E-03 rms(broyden)= 0.50750E-03
rms(prec ) = 0.65449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9834
7.6054 4.3262 2.5793 2.5793 1.8482 1.5590 1.0998 1.0998 1.0716 1.0716
1.0979 1.0979 0.9302 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2818.01119736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31025946
PAW double counting = 5723.32956340 -5661.86157051
entropy T*S EENTRO = 0.02019367
eigenvalues EBANDS = -560.90522926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39872503 eV
energy without entropy = -90.41891870 energy(sigma->0) = -90.40545625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4212028E-04 (-0.6961448E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0358321 magnetization
Broyden mixing:
rms(total) = 0.24374E-03 rms(broyden)= 0.24362E-03
rms(prec ) = 0.31448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
7.7385 4.6039 2.7367 2.7367 2.0950 1.7265 1.1241 1.1241 1.1159 1.1159
1.0937 1.0937 0.9080 0.9080 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2817.98860260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30924622
PAW double counting = 5722.53461891 -5661.06623844
entropy T*S EENTRO = 0.02019550
eigenvalues EBANDS = -560.92724230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39876715 eV
energy without entropy = -90.41896265 energy(sigma->0) = -90.40549898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1132615E-04 (-0.4948204E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0359368 magnetization
Broyden mixing:
rms(total) = 0.29460E-03 rms(broyden)= 0.29439E-03
rms(prec ) = 0.37339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9427
7.7012 4.9390 2.7884 2.7067 2.0684 1.5902 1.1507 1.1507 1.0984 1.0984
1.1029 1.1029 0.8972 0.8972 0.9429 0.9429 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2817.98168492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30880974
PAW double counting = 5722.11903932 -5660.65040969
entropy T*S EENTRO = 0.02018688
eigenvalues EBANDS = -560.93397537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39877848 eV
energy without entropy = -90.41896535 energy(sigma->0) = -90.40550743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1293876E-05 (-0.9385712E-07)
number of electron 49.9999979 magnetization
augmentation part 2.0359368 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.08410438
-Hartree energ DENC = -2817.98601717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30903787
PAW double counting = 5722.27217800 -5660.80362197
entropy T*S EENTRO = 0.02018107
eigenvalues EBANDS = -560.92979315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39877977 eV
energy without entropy = -90.41896084 energy(sigma->0) = -90.40550679
--------------------------------------------------------------------------------------------------------
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 -79.6833 2 -79.6234 3 -79.6253 4 -79.6324 5 -93.1057
6 -93.0398 7 -92.9985 8 -92.6703 9 -39.6105 10 -39.5989
11 -39.5891 12 -39.5951 13 -39.6523 14 -39.6732 15 -39.6973
16 -39.6107 17 -39.6380 18 -43.7573
E-fermi : -5.7624 XC(G=0): -2.6713 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1473 2.00000
2 -23.9348 2.00000
3 -23.6171 2.00000
4 -23.3149 2.00000
5 -14.0913 2.00000
6 -13.3041 2.00000
7 -12.4906 2.00000
8 -11.5041 2.00000
9 -10.4673 2.00000
10 -9.8476 2.00000
11 -9.4454 2.00000
12 -9.1592 2.00000
13 -8.9902 2.00000
14 -8.7472 2.00000
15 -8.2793 2.00000
16 -8.0598 2.00000
17 -7.8688 2.00000
18 -7.6415 2.00000
19 -7.2282 2.00000
20 -6.7852 2.00000
21 -6.6524 2.00000
22 -6.4316 2.00002
23 -6.4176 2.00004
24 -6.1101 2.03382
25 -5.9158 1.96215
26 -0.1432 0.00000
27 0.1917 0.00000
28 0.6016 0.00000
29 0.6414 0.00000
30 0.6660 0.00000
31 1.1034 0.00000
32 1.4919 0.00000
33 1.5561 0.00000
34 1.6470 0.00000
35 1.6695 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1477 2.00000
2 -23.9354 2.00000
3 -23.6175 2.00000
4 -23.3154 2.00000
5 -14.0915 2.00000
6 -13.3045 2.00000
7 -12.4910 2.00000
8 -11.5048 2.00000
9 -10.4662 2.00000
10 -9.8487 2.00000
11 -9.4472 2.00000
12 -9.1587 2.00000
13 -8.9900 2.00000
14 -8.7481 2.00000
15 -8.2800 2.00000
16 -8.0601 2.00000
17 -7.8695 2.00000
18 -7.6415 2.00000
19 -7.2296 2.00000
20 -6.7867 2.00000
21 -6.6531 2.00000
22 -6.4351 2.00002
23 -6.4175 2.00004
24 -6.1050 2.03598
25 -5.9219 1.97875
26 -0.0224 0.00000
27 0.2630 0.00000
28 0.5215 0.00000
29 0.6148 0.00000
30 0.7226 0.00000
31 0.9544 0.00000
32 1.2249 0.00000
33 1.4847 0.00000
34 1.6902 0.00000
35 1.7744 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9354 2.00000
3 -23.6175 2.00000
4 -23.3153 2.00000
5 -14.0912 2.00000
6 -13.3044 2.00000
7 -12.4916 2.00000
8 -11.5046 2.00000
9 -10.4651 2.00000
10 -9.8492 2.00000
11 -9.4485 2.00000
12 -9.1593 2.00000
13 -8.9892 2.00000
14 -8.7447 2.00000
15 -8.2801 2.00000
16 -8.0648 2.00000
17 -7.8712 2.00000
18 -7.6437 2.00000
19 -7.2279 2.00000
20 -6.7856 2.00000
21 -6.6532 2.00000
22 -6.4284 2.00003
23 -6.4190 2.00004
24 -6.1118 2.03310
25 -5.9127 1.95303
26 -0.1209 0.00000
27 0.2677 0.00000
28 0.5273 0.00000
29 0.6291 0.00000
30 0.8992 0.00000
31 1.0270 0.00000
32 1.1004 0.00000
33 1.5637 0.00000
34 1.6378 0.00000
35 1.6653 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1479 2.00000
2 -23.9354 2.00000
3 -23.6175 2.00000
4 -23.3152 2.00000
5 -14.0916 2.00000
6 -13.3042 2.00000
7 -12.4913 2.00000
8 -11.5046 2.00000
9 -10.4674 2.00000
10 -9.8480 2.00000
11 -9.4461 2.00000
12 -9.1607 2.00000
13 -8.9893 2.00000
14 -8.7486 2.00000
15 -8.2778 2.00000
16 -8.0610 2.00000
17 -7.8691 2.00000
18 -7.6434 2.00000
19 -7.2304 2.00000
20 -6.7836 2.00000
21 -6.6528 2.00000
22 -6.4330 2.00002
23 -6.4182 2.00004
24 -6.1114 2.03329
25 -5.9164 1.96388
26 -0.1271 0.00000
27 0.2189 0.00000
28 0.5347 0.00000
29 0.6528 0.00000
30 0.8111 0.00000
31 1.0684 0.00000
32 1.2904 0.00000
33 1.4814 0.00000
34 1.5327 0.00000
35 1.7503 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9353 2.00000
3 -23.6174 2.00000
4 -23.3153 2.00000
5 -14.0912 2.00000
6 -13.3043 2.00000
7 -12.4918 2.00000
8 -11.5048 2.00000
9 -10.4638 2.00000
10 -9.8499 2.00000
11 -9.4499 2.00000
12 -9.1583 2.00000
13 -8.9885 2.00000
14 -8.7454 2.00000
15 -8.2803 2.00000
16 -8.0645 2.00000
17 -7.8714 2.00000
18 -7.6429 2.00000
19 -7.2286 2.00000
20 -6.7864 2.00000
21 -6.6529 2.00000
22 -6.4305 2.00002
23 -6.4188 2.00004
24 -6.1059 2.03558
25 -5.9181 1.96854
26 -0.0109 0.00000
27 0.3091 0.00000
28 0.5172 0.00000
29 0.6750 0.00000
30 0.8089 0.00000
31 1.0139 0.00000
32 1.1739 0.00000
33 1.3215 0.00000
34 1.4149 0.00000
35 1.7114 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9353 2.00000
3 -23.6175 2.00000
4 -23.3153 2.00000
5 -14.0913 2.00000
6 -13.3041 2.00000
7 -12.4920 2.00000
8 -11.5045 2.00000
9 -10.4648 2.00000
10 -9.8491 2.00000
11 -9.4488 2.00000
12 -9.1603 2.00000
13 -8.9875 2.00000
14 -8.7458 2.00000
15 -8.2781 2.00000
16 -8.0654 2.00000
17 -7.8708 2.00000
18 -7.6449 2.00000
19 -7.2295 2.00000
20 -6.7835 2.00000
21 -6.6529 2.00000
22 -6.4290 2.00003
23 -6.4192 2.00004
24 -6.1123 2.03288
25 -5.9124 1.95213
26 -0.1271 0.00000
27 0.2685 0.00000
28 0.6310 0.00000
29 0.6598 0.00000
30 0.8337 0.00000
31 1.0285 0.00000
32 1.2640 0.00000
33 1.3855 0.00000
34 1.5347 0.00000
35 1.6521 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9353 2.00000
3 -23.6175 2.00000
4 -23.3153 2.00000
5 -14.0916 2.00000
6 -13.3042 2.00000
7 -12.4914 2.00000
8 -11.5046 2.00000
9 -10.4661 2.00000
10 -9.8485 2.00000
11 -9.4473 2.00000
12 -9.1595 2.00000
13 -8.9886 2.00000
14 -8.7491 2.00000
15 -8.2781 2.00000
16 -8.0607 2.00000
17 -7.8692 2.00000
18 -7.6425 2.00000
19 -7.2310 2.00000
20 -6.7846 2.00000
21 -6.6526 2.00000
22 -6.4357 2.00002
23 -6.4177 2.00004
24 -6.1054 2.03580
25 -5.9218 1.97858
26 -0.0324 0.00000
27 0.2589 0.00000
28 0.5938 0.00000
29 0.6469 0.00000
30 0.7992 0.00000
31 1.0513 0.00000
32 1.2192 0.00000
33 1.3577 0.00000
34 1.4807 0.00000
35 1.7107 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1474 2.00000
2 -23.9350 2.00000
3 -23.6171 2.00000
4 -23.3149 2.00000
5 -14.0912 2.00000
6 -13.3039 2.00000
7 -12.4918 2.00000
8 -11.5042 2.00000
9 -10.4633 2.00000
10 -9.8495 2.00000
11 -9.4498 2.00000
12 -9.1589 2.00000
13 -8.9867 2.00000
14 -8.7459 2.00000
15 -8.2779 2.00000
16 -8.0646 2.00000
17 -7.8707 2.00000
18 -7.6437 2.00000
19 -7.2295 2.00000
20 -6.7839 2.00000
21 -6.6520 2.00000
22 -6.4306 2.00002
23 -6.4186 2.00004
24 -6.1058 2.03565
25 -5.9173 1.96636
26 -0.0263 0.00000
27 0.2956 0.00000
28 0.5557 0.00000
29 0.7206 0.00000
30 0.9077 0.00000
31 1.0910 0.00000
32 1.1944 0.00000
33 1.3357 0.00000
34 1.3806 0.00000
35 1.6876 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
13.682 -16.764 -0.028 -0.015 0.002 0.035 0.019 -0.002
-16.764 20.571 0.035 0.019 -0.003 -0.045 -0.024 0.003
-0.028 0.035 -10.246 0.027 -0.050 12.655 -0.036 0.066
-0.015 0.019 0.027 -10.258 0.068 -0.036 12.672 -0.091
0.002 -0.003 -0.050 0.068 -10.332 0.066 -0.091 12.770
0.035 -0.045 12.655 -0.036 0.066 -15.551 0.048 -0.089
0.019 -0.024 -0.036 12.672 -0.091 0.048 -15.573 0.122
-0.002 0.003 0.066 -0.091 12.770 -0.089 0.122 -15.705
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.096 0.050 -0.006 0.038 0.020 -0.003
0.583 0.140 0.089 0.049 -0.007 0.017 0.009 -0.001
0.096 0.089 2.280 -0.054 0.101 0.283 -0.036 0.068
0.050 0.049 -0.054 2.310 -0.138 -0.036 0.300 -0.094
-0.006 -0.007 0.101 -0.138 2.455 0.068 -0.094 0.400
0.038 0.017 0.283 -0.036 0.068 0.040 -0.010 0.019
0.020 0.009 -0.036 0.300 -0.094 -0.010 0.045 -0.026
-0.003 -0.001 0.068 -0.094 0.400 0.019 -0.026 0.074
------------------------ 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 -93.58815 872.78387 66.88628 59.14517 -132.79658 -594.51518
Hartree 671.94622 1335.54023 810.51511 26.50546 -67.48504 -445.63336
E(xc) -204.21431 -203.55700 -204.13772 0.09516 -0.20400 -0.20960
Local -1164.15589 -2770.01124 -1456.33466 -82.87673 190.84490 1036.76389
n-local 16.27345 16.56090 17.41617 -0.25753 -0.17960 0.76587
augment 7.67240 6.93647 7.03200 -0.05255 0.47996 -0.22574
Kinetic 755.35792 731.25235 747.51789 -2.63510 9.60481 2.82004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1752927 -2.9613651 -3.5718620 -0.0761193 0.2644628 -0.2340986
in kB -5.0873820 -4.7446321 -5.7227563 -0.1219565 0.4237163 -0.3750675
external PRESSURE = -5.1849235 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.151E+03 0.544E+02 0.351E+02 -.163E+03 -.606E+02 -.870E+00 0.113E+02 0.628E+01 0.120E-03 -.203E-03 0.139E-03
-.141E+02 -.422E+02 0.127E+03 -.178E+01 0.389E+02 -.138E+03 0.158E+02 0.328E+01 0.109E+02 0.962E-03 0.422E-03 0.544E-03
0.464E+02 0.824E+02 -.153E+03 -.406E+02 -.898E+02 0.169E+03 -.585E+01 0.744E+01 -.160E+02 -.365E-03 -.424E-04 0.104E-03
-.826E+01 -.174E+03 -.181E+02 0.411E+02 0.190E+03 0.293E+02 -.334E+02 -.151E+02 -.118E+02 0.386E-05 0.589E-03 0.211E-03
0.941E+02 0.145E+03 0.498E+01 -.966E+02 -.148E+03 -.550E+01 0.255E+01 0.259E+01 0.471E+00 -.208E-03 -.222E-03 0.148E-03
-.154E+03 0.657E+02 0.304E+02 0.158E+03 -.664E+02 -.305E+02 -.409E+01 0.747E+00 0.130E+00 0.614E-03 -.101E-02 0.437E-03
0.953E+02 -.492E+02 -.134E+03 -.974E+02 0.510E+02 0.136E+03 0.216E+01 -.169E+01 -.221E+01 -.159E-03 0.374E-03 0.439E-04
-.502E+02 -.141E+03 0.443E+02 0.509E+02 0.145E+03 -.444E+02 -.793E+00 -.338E+01 -.736E-02 0.175E-03 0.130E-02 0.297E-04
0.307E+01 0.455E+02 -.204E+02 -.270E+01 -.482E+02 0.218E+02 -.369E+00 0.282E+01 -.144E+01 -.661E-04 -.869E-04 0.191E-04
0.436E+02 0.158E+02 0.276E+02 -.461E+02 -.158E+02 -.294E+02 0.244E+01 -.181E-01 0.195E+01 -.642E-04 -.276E-04 0.216E-04
-.297E+02 0.290E+02 0.350E+02 0.310E+02 -.309E+02 -.374E+02 -.128E+01 0.177E+01 0.236E+01 0.584E-04 -.693E-04 0.396E-04
-.444E+02 0.140E+01 -.271E+02 0.466E+02 -.872E+00 0.295E+02 -.212E+01 -.517E+00 -.227E+01 0.555E-04 -.361E-04 0.986E-05
0.493E+02 -.675E+01 -.131E+02 -.525E+02 0.683E+01 0.131E+02 0.314E+01 -.126E+00 0.132E-02 -.222E-04 0.289E-04 0.279E-04
-.739E+01 -.141E+02 -.470E+02 0.873E+01 0.148E+02 0.499E+02 -.134E+01 -.714E+00 -.288E+01 -.452E-04 0.544E-04 0.160E-04
0.243E+02 -.301E+02 0.198E+02 -.270E+02 0.316E+02 -.206E+02 0.268E+01 -.143E+01 0.758E+00 0.436E-06 0.983E-04 0.248E-04
-.291E+02 -.186E+02 0.298E+02 0.312E+02 0.192E+02 -.321E+02 -.210E+01 -.573E+00 0.221E+01 -.806E-05 0.763E-04 -.453E-05
-.237E+02 -.277E+02 -.241E+02 0.248E+02 0.288E+02 0.269E+02 -.106E+01 -.111E+01 -.275E+01 -.407E-04 0.642E-04 -.205E-04
0.592E+02 -.358E+02 0.715E+02 -.629E+02 0.372E+02 -.770E+02 0.421E+01 -.156E+01 0.627E+01 0.621E-04 0.404E-04 0.163E-03
-----------------------------------------------------------------------------------------------
0.203E+02 -.376E+01 0.803E+01 0.711E-14 -.711E-14 -.142E-13 -.203E+02 0.376E+01 -.803E+01 0.107E-02 0.135E-02 0.195E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56445 2.67447 4.90233 -0.066878 -0.021589 0.086263
5.33587 4.94977 3.68395 -0.009958 -0.019773 -0.019630
3.04384 3.51071 7.00058 -0.012338 0.023149 -0.049170
3.14990 6.17748 6.31777 -0.585990 0.006717 -0.608328
3.23778 2.38374 5.82183 0.016701 -0.025189 -0.044627
5.82723 3.51450 4.29718 0.081085 -0.048451 0.046651
2.56288 5.03901 7.38497 0.133198 0.108438 -0.233223
5.64668 6.56745 3.61392 -0.030298 0.019184 -0.062321
3.40855 1.06381 6.49189 -0.004273 0.083182 -0.047826
2.06375 2.39861 4.89931 -0.006940 -0.004571 0.065126
6.41677 2.70181 3.20852 0.004366 -0.056757 -0.096020
6.82729 3.76366 5.37009 0.026632 0.012015 0.097475
1.07500 5.09586 7.37875 -0.050890 -0.041858 0.041114
3.16608 5.36263 8.69597 0.001290 0.020895 0.053882
4.37133 7.24188 3.26148 -0.085216 0.084621 -0.010330
6.65722 6.83955 2.55153 0.019004 0.000783 -0.037384
6.15800 7.08608 4.90936 0.035284 -0.001761 0.097281
2.58824 6.35417 5.52113 0.535219 -0.139037 0.721065
-----------------------------------------------------------------------------------
total drift: 0.002439 -0.002932 -0.000043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3987797695 eV
energy without entropy= -90.4189608426 energy(sigma->0) = -90.40550679
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.004 4.221
2 1.235 2.975 0.005 4.215
3 1.236 2.972 0.005 4.214
4 1.247 2.926 0.010 4.183
5 0.669 0.953 0.308 1.930
6 0.670 0.965 0.316 1.950
7 0.675 0.958 0.294 1.927
8 0.688 0.982 0.204 1.874
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.149 0.005 0.000 0.154
--------------------------------------------------
tot 9.17 15.73 1.15 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): 161.309
User time (sec): 160.481
System time (sec): 0.828
Elapsed time (sec): 161.495
Maximum memory used (kb): 891908.
Average memory used (kb): N/A
Minor page faults: 178130
Major page faults: 0
Voluntary context switches: 2738