iterations/neb0_image01_iter139_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 02:58:02
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 0.467 0.248 0.476- 6 1.64 5 1.64
2 0.555 0.476 0.360- 6 1.64 8 1.64
3 0.329 0.379 0.665- 5 1.64 7 1.65
4 0.268 0.644 0.626- 18 0.97 7 1.65
5 0.328 0.250 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.334 0.429- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.259 0.515 0.728- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.534 0.639 0.368- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.323 0.125 0.644- 5 1.49
10 0.212 0.260 0.470- 5 1.49
11 0.669 0.253 0.326- 6 1.49
12 0.683 0.362 0.548- 6 1.49
13 0.114 0.492 0.749- 7 1.49
14 0.333 0.541 0.855- 7 1.49
15 0.394 0.673 0.332- 8 1.49
16 0.629 0.706 0.275- 8 1.49
17 0.562 0.688 0.508- 8 1.50
18 0.353 0.688 0.611- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466593450 0.247885720 0.475506430
0.554597120 0.476170150 0.359515800
0.328525100 0.378849520 0.665217050
0.267863520 0.643670650 0.626006580
0.327584750 0.250213100 0.563066800
0.598421100 0.333743370 0.428516360
0.259437740 0.514570000 0.728328340
0.534450320 0.639118340 0.368143910
0.322824200 0.125186850 0.643679140
0.211785350 0.259910200 0.469601260
0.669217010 0.252912530 0.325774890
0.683429080 0.362332870 0.547701290
0.113687160 0.492149410 0.749474330
0.333494900 0.540907420 0.854929890
0.393939640 0.672716860 0.332237640
0.629434080 0.705966500 0.274570930
0.562063050 0.688296800 0.507628290
0.352738470 0.687917650 0.611159030
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)
0.46659345 0.24788572 0.47550643
0.55459712 0.47617015 0.35951580
0.32852510 0.37884952 0.66521705
0.26786352 0.64367065 0.62600658
0.32758475 0.25021310 0.56306680
0.59842110 0.33374337 0.42851636
0.25943774 0.51457000 0.72832834
0.53445032 0.63911834 0.36814391
0.32282420 0.12518685 0.64367914
0.21178535 0.25991020 0.46960126
0.66921701 0.25291253 0.32577489
0.68342908 0.36233287 0.54770129
0.11368716 0.49214941 0.74947433
0.33349490 0.54090742 0.85492989
0.39393964 0.67271686 0.33223764
0.62943408 0.70596650 0.27457093
0.56206305 0.68829680 0.50762829
0.35273847 0.68791765 0.61115903
position of ions in cartesian coordinates (Angst):
4.66593450 2.47885720 4.75506430
5.54597120 4.76170150 3.59515800
3.28525100 3.78849520 6.65217050
2.67863520 6.43670650 6.26006580
3.27584750 2.50213100 5.63066800
5.98421100 3.33743370 4.28516360
2.59437740 5.14570000 7.28328340
5.34450320 6.39118340 3.68143910
3.22824200 1.25186850 6.43679140
2.11785350 2.59910200 4.69601260
6.69217010 2.52912530 3.25774890
6.83429080 3.62332870 5.47701290
1.13687160 4.92149410 7.49474330
3.33494900 5.40907420 8.54929890
3.93939640 6.72716860 3.32237640
6.29434080 7.05966500 2.74570930
5.62063050 6.88296800 5.07628290
3.52738470 6.87917650 6.11159030
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658224E+03 (-0.1429687E+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 = 852.47744872
-Hartree energ DENC = -2647.30206023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84194034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00282964
eigenvalues EBANDS = -271.91688163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.82243555 eV
energy without entropy = 365.82526519 energy(sigma->0) = 365.82337876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3625490E+03 (-0.3495131E+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 = 852.47744872
-Hartree energ DENC = -2647.30206023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84194034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00322727
eigenvalues EBANDS = -634.47194781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27342628 eV
energy without entropy = 3.27019901 energy(sigma->0) = 3.27235052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9891205E+02 (-0.9856517E+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 = 852.47744872
-Hartree energ DENC = -2647.30206023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84194034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02119524
eigenvalues EBANDS = -733.40196350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63862144 eV
energy without entropy = -95.65981668 energy(sigma->0) = -95.64568652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4565571E+01 (-0.4554993E+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 = 852.47744872
-Hartree energ DENC = -2647.30206023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84194034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02868790
eigenvalues EBANDS = -737.97502736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20419265 eV
energy without entropy = -100.23288054 energy(sigma->0) = -100.21375528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9085393E-01 (-0.9080458E-01)
number of electron 49.9999892 magnetization
augmentation part 2.6736558 magnetization
Broyden mixing:
rms(total) = 0.22189E+01 rms(broyden)= 0.22179E+01
rms(prec ) = 0.27292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2647.30206023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84194034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02824455
eigenvalues EBANDS = -738.06543795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29504658 eV
energy without entropy = -100.32329113 energy(sigma->0) = -100.30446143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8619914E+01 (-0.3116519E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1091106 magnetization
Broyden mixing:
rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01
rms(prec ) = 0.12966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2750.24971511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60669719
PAW double counting = 3100.53063102 -3038.94371299
entropy T*S EENTRO = 0.02077191
eigenvalues EBANDS = -631.75240419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67513226 eV
energy without entropy = -91.69590417 energy(sigma->0) = -91.68205623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7981666E+00 (-0.1823044E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0231969 magnetization
Broyden mixing:
rms(total) = 0.48370E+00 rms(broyden)= 0.48364E+00
rms(prec ) = 0.58907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
1.1401 1.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2776.14841925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67914496
PAW double counting = 4712.19768428 -4650.71793358
entropy T*S EENTRO = 0.01910011
eigenvalues EBANDS = -607.01914210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87696566 eV
energy without entropy = -90.89606577 energy(sigma->0) = -90.88333237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3762735E+00 (-0.5513458E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0461070 magnetization
Broyden mixing:
rms(total) = 0.16740E+00 rms(broyden)= 0.16738E+00
rms(prec ) = 0.22697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2063 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2791.05753994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91812199
PAW double counting = 5425.87060508 -5364.39274763
entropy T*S EENTRO = 0.01817668
eigenvalues EBANDS = -592.96990824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50069215 eV
energy without entropy = -90.51886883 energy(sigma->0) = -90.50675104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8317147E-01 (-0.1351449E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0492738 magnetization
Broyden mixing:
rms(total) = 0.42381E-01 rms(broyden)= 0.42359E-01
rms(prec ) = 0.83646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.3850 1.1062 1.1062 1.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2806.95948574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94736842
PAW double counting = 5733.37940133 -5671.95743381
entropy T*S EENTRO = 0.01770400
eigenvalues EBANDS = -577.95767480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41752068 eV
energy without entropy = -90.43522468 energy(sigma->0) = -90.42342201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4822017E-02 (-0.4655357E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0382721 magnetization
Broyden mixing:
rms(total) = 0.31809E-01 rms(broyden)= 0.31796E-01
rms(prec ) = 0.53331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
2.2871 2.2871 0.9146 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2815.70975039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31760524
PAW double counting = 5768.44975893 -5707.04250079
entropy T*S EENTRO = 0.01732756
eigenvalues EBANDS = -569.55773913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41269866 eV
energy without entropy = -90.43002622 energy(sigma->0) = -90.41847452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3895496E-02 (-0.6903227E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0408617 magnetization
Broyden mixing:
rms(total) = 0.13164E-01 rms(broyden)= 0.13162E-01
rms(prec ) = 0.31370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
2.6775 1.9354 1.0199 1.2028 1.2387 1.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2816.48000007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25833545
PAW double counting = 5714.80523386 -5653.36486705
entropy T*S EENTRO = 0.01714628
eigenvalues EBANDS = -568.76504254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41659416 eV
energy without entropy = -90.43374044 energy(sigma->0) = -90.42230959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3636575E-02 (-0.7181381E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0454780 magnetization
Broyden mixing:
rms(total) = 0.13415E-01 rms(broyden)= 0.13405E-01
rms(prec ) = 0.23179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
2.6059 2.6059 0.9539 1.1227 1.1227 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2818.86892092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32894781
PAW double counting = 5713.59308534 -5652.13960640
entropy T*S EENTRO = 0.01689912
eigenvalues EBANDS = -566.46323561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42023073 eV
energy without entropy = -90.43712986 energy(sigma->0) = -90.42586378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2487845E-02 (-0.1691550E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0437117 magnetization
Broyden mixing:
rms(total) = 0.74697E-02 rms(broyden)= 0.74681E-02
rms(prec ) = 0.14461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
3.2965 2.5661 1.9723 0.9257 1.0854 1.0854 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2819.76688139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32096834
PAW double counting = 5696.95755791 -5635.50317475
entropy T*S EENTRO = 0.01689218
eigenvalues EBANDS = -565.56068079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42271858 eV
energy without entropy = -90.43961076 energy(sigma->0) = -90.42834931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2985678E-02 (-0.1410853E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0423020 magnetization
Broyden mixing:
rms(total) = 0.64387E-02 rms(broyden)= 0.64354E-02
rms(prec ) = 0.97597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7092
4.3743 2.4684 2.3623 1.1433 1.1433 1.0675 0.8937 0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.16777599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35477630
PAW double counting = 5705.96235240 -5644.50858645
entropy T*S EENTRO = 0.01678495
eigenvalues EBANDS = -564.19585539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42570426 eV
energy without entropy = -90.44248921 energy(sigma->0) = -90.43129924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1852865E-02 (-0.3574277E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0412787 magnetization
Broyden mixing:
rms(total) = 0.51631E-02 rms(broyden)= 0.51620E-02
rms(prec ) = 0.73908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
4.9838 2.6082 2.4134 1.0692 1.0692 1.3249 1.0611 1.0611 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.70829888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37040552
PAW double counting = 5710.84458209 -5649.39351680
entropy T*S EENTRO = 0.01670749
eigenvalues EBANDS = -563.67003645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42755712 eV
energy without entropy = -90.44426461 energy(sigma->0) = -90.43312629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1370382E-02 (-0.9735047E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0435041 magnetization
Broyden mixing:
rms(total) = 0.37455E-02 rms(broyden)= 0.37402E-02
rms(prec ) = 0.52037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8654
5.9871 2.9940 2.5826 1.8130 1.0114 1.0114 1.1271 1.1271 1.0376 0.9694
0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.61671416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35478810
PAW double counting = 5704.74386126 -5643.28792342
entropy T*S EENTRO = 0.01668678
eigenvalues EBANDS = -563.75222599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42892750 eV
energy without entropy = -90.44561429 energy(sigma->0) = -90.43448977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7879283E-03 (-0.1374521E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0434782 magnetization
Broyden mixing:
rms(total) = 0.30128E-02 rms(broyden)= 0.30125E-02
rms(prec ) = 0.37741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
6.4373 3.0229 2.3562 2.2953 1.0267 1.0267 1.1386 1.1386 1.0181 1.0181
0.8714 0.9963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.67944141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35365701
PAW double counting = 5706.14480306 -5644.68936664
entropy T*S EENTRO = 0.01670012
eigenvalues EBANDS = -563.68866749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42971543 eV
energy without entropy = -90.44641555 energy(sigma->0) = -90.43528214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2705220E-03 (-0.1001586E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0432488 magnetization
Broyden mixing:
rms(total) = 0.12304E-02 rms(broyden)= 0.12291E-02
rms(prec ) = 0.16154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
6.9391 3.4664 2.4399 2.4399 1.6413 1.0516 1.0516 1.1475 1.1475 1.0129
1.0129 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.63378657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35029379
PAW double counting = 5706.57366012 -5645.11780170
entropy T*S EENTRO = 0.01669015
eigenvalues EBANDS = -563.73164166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42998596 eV
energy without entropy = -90.44667611 energy(sigma->0) = -90.43554934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1698982E-03 (-0.4658127E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0427013 magnetization
Broyden mixing:
rms(total) = 0.67850E-03 rms(broyden)= 0.67740E-03
rms(prec ) = 0.86387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9268
7.2234 4.0252 2.6485 2.2346 1.7754 1.0310 1.0310 1.1122 1.1122 1.0829
1.0829 0.9668 0.8243 0.8243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.67737504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35349227
PAW double counting = 5709.31010052 -5647.85508955
entropy T*S EENTRO = 0.01667570
eigenvalues EBANDS = -563.69055967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43015585 eV
energy without entropy = -90.44683156 energy(sigma->0) = -90.43571442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3198793E-04 (-0.4384874E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0426639 magnetization
Broyden mixing:
rms(total) = 0.82999E-03 rms(broyden)= 0.82987E-03
rms(prec ) = 0.10136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
7.5419 4.0725 2.5903 2.0905 2.0905 1.0675 1.0675 1.1831 1.1831 1.2183
1.2183 1.0499 0.8755 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.67997138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35365484
PAW double counting = 5709.24047876 -5647.78555432
entropy T*S EENTRO = 0.01668406
eigenvalues EBANDS = -563.68807972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43018784 eV
energy without entropy = -90.44687190 energy(sigma->0) = -90.43574919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3817044E-04 (-0.6566882E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0427026 magnetization
Broyden mixing:
rms(total) = 0.57016E-03 rms(broyden)= 0.57008E-03
rms(prec ) = 0.72490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9448
7.6270 4.4328 2.7542 2.7542 2.1881 1.4611 1.0480 1.0480 1.0811 1.0811
1.1025 1.1025 0.9039 0.8696 0.8696 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.67150862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35352039
PAW double counting = 5708.08007633 -5646.62519700
entropy T*S EENTRO = 0.01669105
eigenvalues EBANDS = -563.69640807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43022601 eV
energy without entropy = -90.44691706 energy(sigma->0) = -90.43578969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1304733E-04 (-0.5423682E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0427858 magnetization
Broyden mixing:
rms(total) = 0.25787E-03 rms(broyden)= 0.25765E-03
rms(prec ) = 0.32205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9203
7.6636 4.6251 2.7827 2.7827 2.1212 1.6285 1.0758 1.0758 1.0568 1.0568
1.1115 1.1115 0.9869 0.9869 0.8921 0.8921 0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.65856123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35285615
PAW double counting = 5707.58394677 -5646.12887954
entropy T*S EENTRO = 0.01668468
eigenvalues EBANDS = -563.70888581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43023906 eV
energy without entropy = -90.44692374 energy(sigma->0) = -90.43580062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1756981E-05 (-0.2592015E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0427858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.47744872
-Hartree energ DENC = -2821.65451296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35253891
PAW double counting = 5707.64248165 -5646.18733773
entropy T*S EENTRO = 0.01667985
eigenvalues EBANDS = -563.71269044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43024082 eV
energy without entropy = -90.44692066 energy(sigma->0) = -90.43580076
--------------------------------------------------------------------------------------------------------
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 -79.6739 2 -79.7318 3 -79.6459 4 -79.6281 5 -93.1247
6 -93.1275 7 -92.9736 8 -92.8870 9 -39.6568 10 -39.6537
11 -39.6628 12 -39.6388 13 -39.6081 14 -39.5577 15 -39.7929
16 -39.8067 17 -39.9173 18 -43.9518
E-fermi : -5.7994 XC(G=0): -2.6570 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2040 2.00000
2 -24.0203 2.00000
3 -23.6733 2.00000
4 -23.3301 2.00000
5 -14.0969 2.00000
6 -13.4333 2.00000
7 -12.6544 2.00000
8 -11.6083 2.00000
9 -10.5894 2.00000
10 -9.7415 2.00000
11 -9.4505 2.00000
12 -9.2623 2.00000
13 -9.0175 2.00000
14 -8.5968 2.00000
15 -8.4577 2.00000
16 -8.2211 2.00000
17 -7.9192 2.00000
18 -7.7383 2.00000
19 -7.1212 2.00000
20 -6.9169 2.00000
21 -6.7347 2.00000
22 -6.5625 2.00000
23 -6.3327 2.00107
24 -6.2009 2.01561
25 -5.9609 1.98387
26 -0.0112 0.00000
27 0.0356 0.00000
28 0.5377 0.00000
29 0.6471 0.00000
30 0.7208 0.00000
31 1.1002 0.00000
32 1.3713 0.00000
33 1.4891 0.00000
34 1.6275 0.00000
35 1.6560 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2045 2.00000
2 -24.0209 2.00000
3 -23.6737 2.00000
4 -23.3306 2.00000
5 -14.0971 2.00000
6 -13.4336 2.00000
7 -12.6549 2.00000
8 -11.6087 2.00000
9 -10.5890 2.00000
10 -9.7413 2.00000
11 -9.4530 2.00000
12 -9.2629 2.00000
13 -9.0174 2.00000
14 -8.5973 2.00000
15 -8.4576 2.00000
16 -8.2209 2.00000
17 -7.9204 2.00000
18 -7.7389 2.00000
19 -7.1236 2.00000
20 -6.9187 2.00000
21 -6.7353 2.00000
22 -6.5634 2.00000
23 -6.3350 2.00101
24 -6.1959 2.01693
25 -5.9658 1.99538
26 0.0113 0.00000
27 0.1519 0.00000
28 0.5736 0.00000
29 0.6642 0.00000
30 0.7619 0.00000
31 0.9233 0.00000
32 1.2493 0.00000
33 1.4260 0.00000
34 1.6333 0.00000
35 1.6897 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2045 2.00000
2 -24.0209 2.00000
3 -23.6737 2.00000
4 -23.3306 2.00000
5 -14.0968 2.00000
6 -13.4334 2.00000
7 -12.6560 2.00000
8 -11.6090 2.00000
9 -10.5872 2.00000
10 -9.7422 2.00000
11 -9.4511 2.00000
12 -9.2637 2.00000
13 -9.0173 2.00000
14 -8.5958 2.00000
15 -8.4615 2.00000
16 -8.2231 2.00000
17 -7.9230 2.00000
18 -7.7382 2.00000
19 -7.1205 2.00000
20 -6.9188 2.00000
21 -6.7377 2.00000
22 -6.5626 2.00000
23 -6.3292 2.00116
24 -6.2015 2.01546
25 -5.9559 1.97081
26 0.0123 0.00000
27 0.0486 0.00000
28 0.4946 0.00000
29 0.6624 0.00000
30 0.9472 0.00000
31 0.9739 0.00000
32 1.0939 0.00000
33 1.4380 0.00000
34 1.5528 0.00000
35 1.6992 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2046 2.00000
2 -24.0209 2.00000
3 -23.6737 2.00000
4 -23.3305 2.00000
5 -14.0973 2.00000
6 -13.4334 2.00000
7 -12.6548 2.00000
8 -11.6091 2.00000
9 -10.5892 2.00000
10 -9.7421 2.00000
11 -9.4518 2.00000
12 -9.2637 2.00000
13 -9.0163 2.00000
14 -8.5959 2.00000
15 -8.4583 2.00000
16 -8.2225 2.00000
17 -7.9204 2.00000
18 -7.7389 2.00000
19 -7.1226 2.00000
20 -6.9159 2.00000
21 -6.7355 2.00000
22 -6.5626 2.00000
23 -6.3347 2.00102
24 -6.2026 2.01518
25 -5.9619 1.98615
26 0.0089 0.00000
27 0.1648 0.00000
28 0.4632 0.00000
29 0.6865 0.00000
30 0.7758 0.00000
31 1.0001 0.00000
32 1.1895 0.00000
33 1.4155 0.00000
34 1.5684 0.00000
35 1.6728 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2045 2.00000
2 -24.0209 2.00000
3 -23.6738 2.00000
4 -23.3305 2.00000
5 -14.0967 2.00000
6 -13.4334 2.00000
7 -12.6562 2.00000
8 -11.6087 2.00000
9 -10.5865 2.00000
10 -9.7415 2.00000
11 -9.4531 2.00000
12 -9.2638 2.00000
13 -9.0166 2.00000
14 -8.5957 2.00000
15 -8.4611 2.00000
16 -8.2223 2.00000
17 -7.9234 2.00000
18 -7.7382 2.00000
19 -7.1224 2.00000
20 -6.9195 2.00000
21 -6.7373 2.00000
22 -6.5628 2.00000
23 -6.3308 2.00112
24 -6.1956 2.01699
25 -5.9600 1.98144
26 0.0285 0.00000
27 0.1298 0.00000
28 0.5830 0.00000
29 0.7114 0.00000
30 0.8413 0.00000
31 1.0222 0.00000
32 1.1954 0.00000
33 1.2678 0.00000
34 1.4919 0.00000
35 1.5424 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2044 2.00000
2 -24.0208 2.00000
3 -23.6737 2.00000
4 -23.3307 2.00000
5 -14.0969 2.00000
6 -13.4331 2.00000
7 -12.6563 2.00000
8 -11.6090 2.00000
9 -10.5867 2.00000
10 -9.7424 2.00000
11 -9.4519 2.00000
12 -9.2647 2.00000
13 -9.0156 2.00000
14 -8.5944 2.00000
15 -8.4617 2.00000
16 -8.2240 2.00000
17 -7.9235 2.00000
18 -7.7384 2.00000
19 -7.1211 2.00000
20 -6.9168 2.00000
21 -6.7376 2.00000
22 -6.5620 2.00000
23 -6.3305 2.00112
24 -6.2024 2.01524
25 -5.9557 1.97014
26 0.0520 0.00000
27 0.1218 0.00000
28 0.5043 0.00000
29 0.6946 0.00000
30 0.8238 0.00000
31 1.0165 0.00000
32 1.1258 0.00000
33 1.2997 0.00000
34 1.4638 0.00000
35 1.7342 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2043 2.00000
2 -24.0209 2.00000
3 -23.6736 2.00000
4 -23.3307 2.00000
5 -14.0972 2.00000
6 -13.4333 2.00000
7 -12.6550 2.00000
8 -11.6088 2.00000
9 -10.5885 2.00000
10 -9.7414 2.00000
11 -9.4536 2.00000
12 -9.2639 2.00000
13 -9.0158 2.00000
14 -8.5957 2.00000
15 -8.4579 2.00000
16 -8.2217 2.00000
17 -7.9209 2.00000
18 -7.7390 2.00000
19 -7.1244 2.00000
20 -6.9168 2.00000
21 -6.7350 2.00000
22 -6.5629 2.00000
23 -6.3363 2.00098
24 -6.1967 2.01670
25 -5.9656 1.99509
26 0.0223 0.00000
27 0.2530 0.00000
28 0.6057 0.00000
29 0.6699 0.00000
30 0.8105 0.00000
31 0.9765 0.00000
32 1.1967 0.00000
33 1.2670 0.00000
34 1.4083 0.00000
35 1.5603 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2041 2.00000
2 -24.0205 2.00000
3 -23.6733 2.00000
4 -23.3302 2.00000
5 -14.0967 2.00000
6 -13.4329 2.00000
7 -12.6560 2.00000
8 -11.6085 2.00000
9 -10.5858 2.00000
10 -9.7414 2.00000
11 -9.4535 2.00000
12 -9.2644 2.00000
13 -9.0146 2.00000
14 -8.5937 2.00000
15 -8.4609 2.00000
16 -8.2228 2.00000
17 -7.9236 2.00000
18 -7.7379 2.00000
19 -7.1225 2.00000
20 -6.9170 2.00000
21 -6.7367 2.00000
22 -6.5620 2.00000
23 -6.3315 2.00110
24 -6.1960 2.01690
25 -5.9592 1.97952
26 0.0655 0.00000
27 0.1942 0.00000
28 0.5757 0.00000
29 0.6552 0.00000
30 0.9383 0.00000
31 1.0896 0.00000
32 1.1516 0.00000
33 1.2876 0.00000
34 1.4547 0.00000
35 1.5458 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
13.677 -16.759 -0.042 -0.019 0.004 0.053 0.024 -0.004
-16.759 20.564 0.053 0.025 -0.004 -0.068 -0.031 0.006
-0.042 0.053 -10.244 0.013 -0.037 12.654 -0.018 0.050
-0.019 0.025 0.013 -10.249 0.062 -0.018 12.660 -0.083
0.004 -0.004 -0.037 0.062 -10.343 0.050 -0.083 12.786
0.053 -0.068 12.654 -0.018 0.050 -15.549 0.024 -0.067
0.024 -0.031 -0.018 12.660 -0.083 0.024 -15.558 0.112
-0.004 0.006 0.050 -0.083 12.786 -0.067 0.112 -15.726
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.147 0.067 -0.011 0.059 0.027 -0.004
0.574 0.140 0.137 0.063 -0.011 0.027 0.012 -0.002
0.147 0.137 2.267 -0.025 0.074 0.278 -0.018 0.051
0.067 0.063 -0.025 2.291 -0.125 -0.018 0.288 -0.086
-0.011 -0.011 0.074 -0.125 2.463 0.051 -0.086 0.413
0.059 0.027 0.278 -0.018 0.051 0.038 -0.005 0.015
0.027 0.012 -0.018 0.288 -0.086 -0.005 0.042 -0.024
-0.004 -0.002 0.051 -0.086 0.413 0.015 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 3.87843 930.10406 -81.50705 -56.56906 -47.87545 -595.04139
Hartree 730.59489 1366.07134 724.99882 -56.67792 -22.62968 -425.10469
E(xc) -204.07290 -203.49007 -204.38861 0.05588 -0.04175 -0.35249
Local -1308.80658 -2851.88656 -1239.06337 120.22489 66.71919 1005.29451
n-local 16.97342 16.33964 15.85126 0.50912 -0.71279 -0.21388
augment 6.90609 6.63974 8.25127 -0.54870 0.29030 0.61101
Kinetic 743.75100 725.49459 765.10876 -6.96330 4.11340 14.72477
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2425818 -3.1942081 -3.2158680 0.0309046 -0.1367665 -0.0821719
in kB -5.1951910 -5.1176879 -5.1523907 0.0495146 -0.2191241 -0.1316539
external PRESSURE = -5.1550899 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
-----------------------------------------------------------------------------------------------
-.304E+02 0.177E+03 0.580E+02 0.318E+02 -.194E+03 -.659E+02 -.145E+01 0.172E+02 0.792E+01 -.280E-03 -.458E-03 0.305E-03
-.567E+02 -.393E+02 0.138E+03 0.522E+02 0.345E+02 -.154E+03 0.453E+01 0.477E+01 0.157E+02 0.250E-03 0.167E-03 -.431E-03
0.131E+02 0.498E+02 -.126E+03 0.472E+00 -.508E+02 0.134E+03 -.136E+02 0.926E+00 -.837E+01 -.296E-03 -.282E-03 0.160E-03
0.108E+03 -.161E+03 0.199E+02 -.142E+03 0.168E+03 -.339E+02 0.342E+02 -.723E+01 0.141E+02 -.955E-03 0.731E-03 0.154E-03
0.114E+03 0.133E+03 -.319E+00 -.116E+03 -.135E+03 0.128E+00 0.278E+01 0.221E+01 0.233E+00 -.414E-03 -.384E-03 0.270E-03
-.159E+03 0.647E+02 0.175E+02 0.163E+03 -.656E+02 -.168E+02 -.357E+01 0.958E+00 -.738E+00 0.499E-03 -.401E-03 0.171E-03
0.814E+02 -.255E+02 -.145E+03 -.828E+02 0.268E+02 0.148E+03 0.133E+01 -.139E+01 -.279E+01 -.272E-03 0.785E-03 -.114E-03
-.199E+02 -.145E+03 0.413E+02 0.193E+02 0.148E+03 -.414E+02 0.666E+00 -.312E+01 0.160E+00 -.801E-04 0.783E-03 -.735E-04
0.105E+02 0.432E+02 -.245E+02 -.106E+02 -.458E+02 0.262E+02 0.994E-01 0.267E+01 -.173E+01 -.594E-04 -.812E-04 0.479E-04
0.440E+02 0.128E+02 0.281E+02 -.464E+02 -.126E+02 -.301E+02 0.244E+01 -.202E+00 0.198E+01 -.455E-04 -.422E-04 0.682E-04
-.328E+02 0.285E+02 0.320E+02 0.343E+02 -.302E+02 -.342E+02 -.152E+01 0.174E+01 0.222E+01 0.699E-04 -.912E-04 -.597E-04
-.417E+02 0.330E+00 -.313E+02 0.435E+02 0.251E+00 0.338E+02 -.179E+01 -.594E+00 -.251E+01 0.910E-04 -.126E-04 0.909E-04
0.478E+02 0.276E+01 -.198E+02 -.508E+02 -.320E+01 0.202E+02 0.311E+01 0.462E+00 -.455E+00 -.288E-04 0.400E-04 0.228E-04
-.119E+02 -.114E+02 -.464E+02 0.134E+02 0.120E+02 0.491E+02 -.156E+01 -.541E+00 -.268E+01 -.149E-04 0.607E-04 0.556E-04
0.299E+02 -.232E+02 0.230E+02 -.329E+02 0.239E+02 -.237E+02 0.299E+01 -.695E+00 0.759E+00 -.140E-04 0.834E-04 -.171E-04
-.257E+02 -.269E+02 0.270E+02 0.277E+02 0.283E+02 -.289E+02 -.199E+01 -.140E+01 0.196E+01 -.848E-06 0.820E-04 -.509E-04
-.198E+02 -.286E+02 -.246E+02 0.204E+02 0.296E+02 0.273E+02 -.627E+00 -.984E+00 -.273E+01 -.191E-04 0.955E-04 0.508E-04
-.682E+02 -.620E+02 0.826E+01 0.755E+02 0.660E+02 -.968E+01 -.719E+01 -.399E+01 0.144E+01 -.499E-03 -.132E-03 0.119E-03
-----------------------------------------------------------------------------------------------
-.188E+02 -.108E+02 -.244E+02 0.426E-13 -.142E-13 0.639E-13 0.188E+02 0.108E+02 0.244E+02 -.207E-02 0.944E-03 0.769E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66593 2.47886 4.75506 -0.021376 0.003047 -0.017123
5.54597 4.76170 3.59516 0.024671 -0.047624 0.004281
3.28525 3.78850 6.65217 -0.045390 -0.014779 -0.021306
2.67864 6.43671 6.26007 -0.153571 -0.021387 -0.023066
3.27585 2.50213 5.63067 0.029216 0.069064 0.041611
5.98421 3.33743 4.28516 -0.011107 0.019774 -0.012109
2.59438 5.14570 7.28328 0.015066 -0.104219 0.062318
5.34450 6.39118 3.68144 0.036066 0.013300 -0.003759
3.22824 1.25187 6.43679 -0.001286 0.015960 -0.022119
2.11785 2.59910 4.69601 0.020916 -0.006353 0.012250
6.69217 2.52913 3.25775 -0.017414 0.019566 0.042483
6.83429 3.62333 5.47701 0.009017 -0.013449 -0.017223
1.13687 4.92149 7.49474 0.073374 0.020182 -0.019943
3.33495 5.40907 8.54930 -0.034877 0.023383 -0.004655
3.93940 6.72717 3.32238 -0.002280 0.022977 -0.019139
6.29434 7.05967 2.74571 -0.017804 -0.003577 0.020632
5.62063 6.88297 5.07628 -0.035706 -0.027078 -0.038422
3.52738 6.87918 6.11159 0.132484 0.031213 0.015290
-----------------------------------------------------------------------------------
total drift: 0.001408 0.006600 0.013671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4302408160 eV
energy without entropy= -90.4469206626 energy(sigma->0) = -90.43580076
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.215
2 1.233 2.977 0.005 4.214
3 1.235 2.975 0.004 4.214
4 1.245 2.949 0.010 4.204
5 0.671 0.955 0.306 1.931
6 0.670 0.955 0.307 1.933
7 0.674 0.959 0.300 1.933
8 0.686 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.066
User time (sec): 160.707
System time (sec): 1.360
Elapsed time (sec): 162.359
Maximum memory used (kb): 891560.
Average memory used (kb): N/A
Minor page faults: 178167
Major page faults: 0
Voluntary context switches: 3892