./iterations/neb0_image01_iter81_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 00:15:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.241 0.473- 6 1.64 5 1.64
2 0.552 0.475 0.367- 6 1.64 8 1.64
3 0.331 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.645 0.620- 18 0.97 7 1.66
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.531 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.489 0.747- 7 1.48
14 0.340 0.547 0.847- 7 1.49
15 0.388 0.670 0.345- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.566 0.690 0.510- 8 1.50
18 0.349 0.698 0.620- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467854090 0.241413090 0.473078890
0.551502420 0.475425830 0.367274480
0.331399420 0.379776430 0.659115670
0.269044060 0.644691010 0.619556360
0.328353850 0.249069790 0.559675680
0.598354590 0.331636140 0.430218250
0.263567280 0.515318290 0.722705310
0.530515820 0.638271790 0.373706870
0.319649590 0.126033610 0.642616950
0.213338270 0.259771240 0.465770720
0.671337700 0.256667120 0.324762240
0.682344970 0.356297170 0.550895770
0.119587160 0.489184340 0.746851700
0.339786060 0.546808350 0.846632380
0.388255450 0.670149280 0.344609250
0.620023710 0.703077460 0.273730300
0.565873180 0.690469840 0.510007020
0.349298550 0.698457150 0.619850170
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)
0.46785409 0.24141309 0.47307889
0.55150242 0.47542583 0.36727448
0.33139942 0.37977643 0.65911567
0.26904406 0.64469101 0.61955636
0.32835385 0.24906979 0.55967568
0.59835459 0.33163614 0.43021825
0.26356728 0.51531829 0.72270531
0.53051582 0.63827179 0.37370687
0.31964959 0.12603361 0.64261695
0.21333827 0.25977124 0.46577072
0.67133770 0.25666712 0.32476224
0.68234497 0.35629717 0.55089577
0.11958716 0.48918434 0.74685170
0.33978606 0.54680835 0.84663238
0.38825545 0.67014928 0.34460925
0.62002371 0.70307746 0.27373030
0.56587318 0.69046984 0.51000702
0.34929855 0.69845715 0.61985017
position of ions in cartesian coordinates (Angst):
4.67854090 2.41413090 4.73078890
5.51502420 4.75425830 3.67274480
3.31399420 3.79776430 6.59115670
2.69044060 6.44691010 6.19556360
3.28353850 2.49069790 5.59675680
5.98354590 3.31636140 4.30218250
2.63567280 5.15318290 7.22705310
5.30515820 6.38271790 3.73706870
3.19649590 1.26033610 6.42616950
2.13338270 2.59771240 4.65770720
6.71337700 2.56667120 3.24762240
6.82344970 3.56297170 5.50895770
1.19587160 4.89184340 7.46851700
3.39786060 5.46808350 8.46632380
3.88255450 6.70149280 3.44609250
6.20023710 7.03077460 2.73730300
5.65873180 6.90469840 5.10007020
3.49298550 6.98457150 6.19850170
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4061 (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) : 0.3667683E+03 (-0.1429952E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2668.91014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89073802
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00607667
eigenvalues EBANDS = -271.65588350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.76830156 eV
energy without entropy = 366.77437823 energy(sigma->0) = 366.77032711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3633187E+03 (-0.3499117E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2668.91014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89073802
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00246776
eigenvalues EBANDS = -634.98310379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44962569 eV
energy without entropy = 3.44715793 energy(sigma->0) = 3.44880311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9924374E+02 (-0.9890392E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2668.91014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89073802
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02016833
eigenvalues EBANDS = -734.24454179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.79411174 eV
energy without entropy = -95.81428006 energy(sigma->0) = -95.80083451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4415411E+01 (-0.4406150E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2668.91014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89073802
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02581610
eigenvalues EBANDS = -738.66560068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20952286 eV
energy without entropy = -100.23533896 energy(sigma->0) = -100.21812823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8715212E-01 (-0.8710160E-01)
number of electron 50.0000141 magnetization
augmentation part 2.6724845 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2668.91014935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89073802
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02538444
eigenvalues EBANDS = -738.75232114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29667498 eV
energy without entropy = -100.32205942 energy(sigma->0) = -100.30513646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8618014E+01 (-0.3118344E+01)
number of electron 50.0000123 magnetization
augmentation part 2.1087379 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11680E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2771.88454312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65348830
PAW double counting = 3105.78756114 -3044.20164533
entropy T*S EENTRO = 0.01804076
eigenvalues EBANDS = -632.41156921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67866118 eV
energy without entropy = -91.69670194 energy(sigma->0) = -91.68467477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8131681E+00 (-0.1816753E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0227000 magnetization
Broyden mixing:
rms(total) = 0.48408E+00 rms(broyden)= 0.48401E+00
rms(prec ) = 0.59026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
1.1365 1.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2797.99110343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73688240
PAW double counting = 4729.09052778 -4667.61430150
entropy T*S EENTRO = 0.01688750
eigenvalues EBANDS = -607.46439211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86549309 eV
energy without entropy = -90.88238059 energy(sigma->0) = -90.87112225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3810739E+00 (-0.5560476E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0454438 magnetization
Broyden mixing:
rms(total) = 0.16783E+00 rms(broyden)= 0.16782E+00
rms(prec ) = 0.22820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2068 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2813.06292970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98138189
PAW double counting = 5446.92244706 -5385.44937472
entropy T*S EENTRO = 0.01645121
eigenvalues EBANDS = -593.25240119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48441918 eV
energy without entropy = -90.50087039 energy(sigma->0) = -90.48990292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8496043E-01 (-0.1368960E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0489171 magnetization
Broyden mixing:
rms(total) = 0.42876E-01 rms(broyden)= 0.42853E-01
rms(prec ) = 0.85039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.3701 1.1092 1.1092 1.4858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2829.08943289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01272358
PAW double counting = 5756.03625159 -5694.61846262
entropy T*S EENTRO = 0.01622450
eigenvalues EBANDS = -578.11676918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39945875 eV
energy without entropy = -90.41568325 energy(sigma->0) = -90.40486691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5513161E-02 (-0.4635920E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0378580 magnetization
Broyden mixing:
rms(total) = 0.31806E-01 rms(broyden)= 0.31792E-01
rms(prec ) = 0.53958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
2.2797 2.2797 0.9036 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2837.83059413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37908601
PAW double counting = 5790.73224155 -5729.32898651
entropy T*S EENTRO = 0.01595495
eigenvalues EBANDS = -569.72165372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39394558 eV
energy without entropy = -90.40990053 energy(sigma->0) = -90.39926390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3763215E-02 (-0.6751470E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0398221 magnetization
Broyden mixing:
rms(total) = 0.14657E-01 rms(broyden)= 0.14655E-01
rms(prec ) = 0.32939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
2.6849 1.9473 1.0480 1.1359 1.2324 1.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2838.90079346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33563029
PAW double counting = 5740.16949774 -5678.73469982
entropy T*S EENTRO = 0.01582865
eigenvalues EBANDS = -568.64317848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39770880 eV
energy without entropy = -90.41353745 energy(sigma->0) = -90.40298502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3571961E-02 (-0.7260809E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0445398 magnetization
Broyden mixing:
rms(total) = 0.12914E-01 rms(broyden)= 0.12903E-01
rms(prec ) = 0.23102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.6260 2.6260 0.9560 1.1325 1.1325 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2841.25178947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40170666
PAW double counting = 5736.26233724 -5674.81319543
entropy T*S EENTRO = 0.01572496
eigenvalues EBANDS = -566.37607099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40128076 eV
energy without entropy = -90.41700572 energy(sigma->0) = -90.40652241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2770910E-02 (-0.1441015E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0435382 magnetization
Broyden mixing:
rms(total) = 0.77618E-02 rms(broyden)= 0.77608E-02
rms(prec ) = 0.14698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
3.3904 2.5467 2.0341 0.9254 1.0853 1.0853 1.0926 1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2842.14523468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38714013
PAW double counting = 5716.57029334 -5655.11832186
entropy T*S EENTRO = 0.01571529
eigenvalues EBANDS = -565.47365016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40405167 eV
energy without entropy = -90.41976696 energy(sigma->0) = -90.40929010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2862375E-02 (-0.1395675E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0420453 magnetization
Broyden mixing:
rms(total) = 0.58461E-02 rms(broyden)= 0.58428E-02
rms(prec ) = 0.92841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
4.4176 2.5118 2.3241 1.1413 1.1413 1.0733 0.9015 0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2843.57484414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42290669
PAW double counting = 5727.86599871 -5666.41517876
entropy T*S EENTRO = 0.01566372
eigenvalues EBANDS = -564.08146654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40691405 eV
energy without entropy = -90.42257777 energy(sigma->0) = -90.41213529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2182584E-02 (-0.4210903E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0409286 magnetization
Broyden mixing:
rms(total) = 0.46071E-02 rms(broyden)= 0.46057E-02
rms(prec ) = 0.67063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
5.0869 2.6458 2.3715 1.0703 1.0703 1.3934 1.0636 1.0636 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2844.12141497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43766810
PAW double counting = 5733.09729585 -5671.64971601
entropy T*S EENTRO = 0.01563082
eigenvalues EBANDS = -563.54856668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40909663 eV
energy without entropy = -90.42472745 energy(sigma->0) = -90.41430690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1315902E-02 (-0.7202517E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0427808 magnetization
Broyden mixing:
rms(total) = 0.34327E-02 rms(broyden)= 0.34287E-02
rms(prec ) = 0.48073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
5.8533 2.9962 2.6377 1.7506 1.0193 1.0193 1.1463 1.1463 1.1120 0.9683
0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2844.06635992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42457452
PAW double counting = 5727.83844797 -5666.38655360
entropy T*S EENTRO = 0.01561649
eigenvalues EBANDS = -563.59614425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41041253 eV
energy without entropy = -90.42602902 energy(sigma->0) = -90.41561803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.8311147E-03 (-0.1700541E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0427962 magnetization
Broyden mixing:
rms(total) = 0.20711E-02 rms(broyden)= 0.20706E-02
rms(prec ) = 0.26531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
6.4704 3.0505 2.4695 2.0860 1.0067 1.0067 1.1298 1.1298 1.0178 1.0178
0.9676 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2844.12532736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42354272
PAW double counting = 5729.53657309 -5668.08487118
entropy T*S EENTRO = 0.01562508
eigenvalues EBANDS = -563.53679226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41124365 eV
energy without entropy = -90.42686873 energy(sigma->0) = -90.41645201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1705450E-03 (-0.4211972E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0427547 magnetization
Broyden mixing:
rms(total) = 0.13229E-02 rms(broyden)= 0.13225E-02
rms(prec ) = 0.17536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9049
6.6085 3.2566 2.5106 2.5106 1.6175 1.0233 1.0233 1.1544 1.1544 1.0698
1.0698 0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2844.07278524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42015358
PAW double counting = 5728.80512951 -5667.35299502
entropy T*S EENTRO = 0.01562162
eigenvalues EBANDS = -563.58654490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41141419 eV
energy without entropy = -90.42703581 energy(sigma->0) = -90.41662140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2462594E-03 (-0.5753036E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0422886 magnetization
Broyden mixing:
rms(total) = 0.51882E-03 rms(broyden)= 0.51774E-03
rms(prec ) = 0.70662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
7.2843 4.0518 2.6468 2.3326 1.6809 1.0015 1.0015 1.1138 1.1138 1.0731
1.0731 0.9491 0.8538 0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2844.09136508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42159344
PAW double counting = 5730.86230909 -5669.41065189
entropy T*S EENTRO = 0.01561449
eigenvalues EBANDS = -563.56916677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41166045 eV
energy without entropy = -90.42727494 energy(sigma->0) = -90.41686528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2438614E-04 (-0.4603093E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0422518 magnetization
Broyden mixing:
rms(total) = 0.56509E-03 rms(broyden)= 0.56496E-03
rms(prec ) = 0.70819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9137
7.4235 4.0897 2.6402 2.2018 1.9751 1.0559 1.0559 1.1054 1.1054 1.1581
1.1581 0.9655 0.9655 0.9455 0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2844.09018317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42159992
PAW double counting = 5730.95517776 -5669.50363528
entropy T*S EENTRO = 0.01561612
eigenvalues EBANDS = -563.57026645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41168484 eV
energy without entropy = -90.42730096 energy(sigma->0) = -90.41689021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3491525E-04 (-0.5427998E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0422669 magnetization
Broyden mixing:
rms(total) = 0.43764E-03 rms(broyden)= 0.43752E-03
rms(prec ) = 0.55446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9753
7.7392 4.6333 2.7988 2.6668 2.0455 1.5123 1.0268 1.0268 1.1406 1.1406
1.1271 1.1271 0.9287 0.9287 0.8960 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2844.09156145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42198923
PAW double counting = 5730.41837996 -5668.96699817
entropy T*S EENTRO = 0.01561871
eigenvalues EBANDS = -563.56915430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41171975 eV
energy without entropy = -90.42733846 energy(sigma->0) = -90.41692599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2097968E-04 (-0.3983468E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0423109 magnetization
Broyden mixing:
rms(total) = 0.27197E-03 rms(broyden)= 0.27191E-03
rms(prec ) = 0.34314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
7.7854 4.6523 2.7785 2.7785 2.1345 1.7899 1.0247 1.0247 1.0828 1.0828
1.0892 1.0892 0.9631 0.9631 0.8842 0.8842 0.7426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2844.07557283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42117870
PAW double counting = 5729.70766879 -5668.25617019
entropy T*S EENTRO = 0.01561736
eigenvalues EBANDS = -563.58446882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41174073 eV
energy without entropy = -90.42735809 energy(sigma->0) = -90.41694652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2630620E-05 (-0.3543470E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0423109 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.72485507
-Hartree energ DENC = -2844.07005604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42081445
PAW double counting = 5729.54824227 -5668.09663407
entropy T*S EENTRO = 0.01561494
eigenvalues EBANDS = -563.58973117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41174336 eV
energy without entropy = -90.42735830 energy(sigma->0) = -90.41694834
--------------------------------------------------------------------------------------------------------
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 -79.6627 2 -79.7037 3 -79.6791 4 -79.6404 5 -93.1229
6 -93.0987 7 -92.9919 8 -92.8129 9 -39.6680 10 -39.6476
11 -39.6501 12 -39.6188 13 -39.6445 14 -39.6312 15 -39.7228
16 -39.7346 17 -39.8419 18 -44.0096
E-fermi : -5.7850 XC(G=0): -2.6511 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2289 2.00000
2 -24.0291 2.00000
3 -23.6797 2.00000
4 -23.3458 2.00000
5 -14.0748 2.00000
6 -13.4471 2.00000
7 -12.5876 2.00000
8 -11.5763 2.00000
9 -10.5538 2.00000
10 -9.7889 2.00000
11 -9.4495 2.00000
12 -9.3303 2.00000
13 -8.9943 2.00000
14 -8.6285 2.00000
15 -8.4675 2.00000
16 -8.2171 2.00000
17 -7.8892 2.00000
18 -7.7104 2.00000
19 -7.0993 2.00000
20 -6.9438 2.00000
21 -6.7136 2.00000
22 -6.5397 2.00000
23 -6.3384 2.00065
24 -6.2020 2.01202
25 -5.9488 1.98954
26 0.0093 0.00000
27 0.0311 0.00000
28 0.5611 0.00000
29 0.6414 0.00000
30 0.7217 0.00000
31 1.1370 0.00000
32 1.3870 0.00000
33 1.5155 0.00000
34 1.6297 0.00000
35 1.7009 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0297 2.00000
3 -23.6801 2.00000
4 -23.3463 2.00000
5 -14.0750 2.00000
6 -13.4473 2.00000
7 -12.5881 2.00000
8 -11.5767 2.00000
9 -10.5533 2.00000
10 -9.7888 2.00000
11 -9.4515 2.00000
12 -9.3311 2.00000
13 -8.9942 2.00000
14 -8.6291 2.00000
15 -8.4673 2.00000
16 -8.2170 2.00000
17 -7.8903 2.00000
18 -7.7109 2.00000
19 -7.1018 2.00000
20 -6.9454 2.00000
21 -6.7144 2.00000
22 -6.5406 2.00000
23 -6.3404 2.00061
24 -6.1980 2.01288
25 -5.9526 1.99842
26 0.0407 0.00000
27 0.1421 0.00000
28 0.5591 0.00000
29 0.6718 0.00000
30 0.7703 0.00000
31 0.9414 0.00000
32 1.2785 0.00000
33 1.4535 0.00000
34 1.6606 0.00000
35 1.7063 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2294 2.00000
2 -24.0297 2.00000
3 -23.6801 2.00000
4 -23.3463 2.00000
5 -14.0746 2.00000
6 -13.4471 2.00000
7 -12.5896 2.00000
8 -11.5770 2.00000
9 -10.5512 2.00000
10 -9.7891 2.00000
11 -9.4495 2.00000
12 -9.3331 2.00000
13 -8.9939 2.00000
14 -8.6277 2.00000
15 -8.4717 2.00000
16 -8.2190 2.00000
17 -7.8924 2.00000
18 -7.7103 2.00000
19 -7.0982 2.00000
20 -6.9456 2.00000
21 -6.7123 2.00000
22 -6.5434 2.00000
23 -6.3360 2.00069
24 -6.2025 2.01192
25 -5.9431 1.97534
26 0.0144 0.00000
27 0.0509 0.00000
28 0.5096 0.00000
29 0.6626 0.00000
30 0.9480 0.00000
31 0.9837 0.00000
32 1.1217 0.00000
33 1.5123 0.00000
34 1.5709 0.00000
35 1.7109 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0296 2.00000
3 -23.6801 2.00000
4 -23.3462 2.00000
5 -14.0751 2.00000
6 -13.4471 2.00000
7 -12.5880 2.00000
8 -11.5770 2.00000
9 -10.5536 2.00000
10 -9.7896 2.00000
11 -9.4511 2.00000
12 -9.3307 2.00000
13 -8.9938 2.00000
14 -8.6282 2.00000
15 -8.4679 2.00000
16 -8.2180 2.00000
17 -7.8902 2.00000
18 -7.7112 2.00000
19 -7.1012 2.00000
20 -6.9423 2.00000
21 -6.7139 2.00000
22 -6.5409 2.00000
23 -6.3403 2.00062
24 -6.2029 2.01184
25 -5.9499 1.99226
26 0.0420 0.00000
27 0.1462 0.00000
28 0.4806 0.00000
29 0.6937 0.00000
30 0.7697 0.00000
31 1.0157 0.00000
32 1.2348 0.00000
33 1.4350 0.00000
34 1.5917 0.00000
35 1.7178 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0296 2.00000
3 -23.6802 2.00000
4 -23.3462 2.00000
5 -14.0745 2.00000
6 -13.4470 2.00000
7 -12.5897 2.00000
8 -11.5767 2.00000
9 -10.5505 2.00000
10 -9.7886 2.00000
11 -9.4512 2.00000
12 -9.3334 2.00000
13 -8.9933 2.00000
14 -8.6275 2.00000
15 -8.4712 2.00000
16 -8.2183 2.00000
17 -7.8929 2.00000
18 -7.7102 2.00000
19 -7.1001 2.00000
20 -6.9464 2.00000
21 -6.7121 2.00000
22 -6.5436 2.00000
23 -6.3375 2.00066
24 -6.1975 2.01298
25 -5.9464 1.98359
26 0.0384 0.00000
27 0.1289 0.00000
28 0.5842 0.00000
29 0.7144 0.00000
30 0.8375 0.00000
31 1.0304 0.00000
32 1.2008 0.00000
33 1.3014 0.00000
34 1.5442 0.00000
35 1.5645 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2293 2.00000
2 -24.0295 2.00000
3 -23.6801 2.00000
4 -23.3464 2.00000
5 -14.0746 2.00000
6 -13.4468 2.00000
7 -12.5898 2.00000
8 -11.5771 2.00000
9 -10.5507 2.00000
10 -9.7895 2.00000
11 -9.4506 2.00000
12 -9.3331 2.00000
13 -8.9929 2.00000
14 -8.6268 2.00000
15 -8.4717 2.00000
16 -8.2193 2.00000
17 -7.8928 2.00000
18 -7.7106 2.00000
19 -7.0992 2.00000
20 -6.9434 2.00000
21 -6.7118 2.00000
22 -6.5439 2.00000
23 -6.3373 2.00067
24 -6.2025 2.01192
25 -5.9430 1.97499
26 0.0862 0.00000
27 0.0985 0.00000
28 0.5028 0.00000
29 0.6993 0.00000
30 0.8230 0.00000
31 1.0293 0.00000
32 1.1593 0.00000
33 1.3697 0.00000
34 1.4976 0.00000
35 1.7358 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2293 2.00000
2 -24.0296 2.00000
3 -23.6800 2.00000
4 -23.3463 2.00000
5 -14.0751 2.00000
6 -13.4471 2.00000
7 -12.5882 2.00000
8 -11.5768 2.00000
9 -10.5528 2.00000
10 -9.7891 2.00000
11 -9.4525 2.00000
12 -9.3310 2.00000
13 -8.9932 2.00000
14 -8.6280 2.00000
15 -8.4674 2.00000
16 -8.2173 2.00000
17 -7.8908 2.00000
18 -7.7111 2.00000
19 -7.1030 2.00000
20 -6.9432 2.00000
21 -6.7135 2.00000
22 -6.5413 2.00000
23 -6.3417 2.00059
24 -6.1979 2.01290
25 -5.9528 1.99888
26 0.0535 0.00000
27 0.2393 0.00000
28 0.6049 0.00000
29 0.6755 0.00000
30 0.8270 0.00000
31 0.9749 0.00000
32 1.1990 0.00000
33 1.2977 0.00000
34 1.4383 0.00000
35 1.5932 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2290 2.00000
2 -24.0292 2.00000
3 -23.6797 2.00000
4 -23.3459 2.00000
5 -14.0744 2.00000
6 -13.4467 2.00000
7 -12.5895 2.00000
8 -11.5765 2.00000
9 -10.5498 2.00000
10 -9.7887 2.00000
11 -9.4519 2.00000
12 -9.3330 2.00000
13 -8.9919 2.00000
14 -8.6262 2.00000
15 -8.4708 2.00000
16 -8.2183 2.00000
17 -7.8930 2.00000
18 -7.7099 2.00000
19 -7.1007 2.00000
20 -6.9436 2.00000
21 -6.7109 2.00000
22 -6.5440 2.00000
23 -6.3381 2.00065
24 -6.1970 2.01311
25 -5.9458 1.98226
26 0.0899 0.00000
27 0.1809 0.00000
28 0.5791 0.00000
29 0.6464 0.00000
30 0.9357 0.00000
31 1.1086 0.00000
32 1.1709 0.00000
33 1.3075 0.00000
34 1.5019 0.00000
35 1.5697 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.755 -0.046 -0.021 0.005 0.058 0.026 -0.006
-16.755 20.559 0.059 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.059 -10.245 0.011 -0.036 12.655 -0.015 0.048
-0.021 0.027 0.011 -10.246 0.060 -0.015 12.656 -0.081
0.005 -0.006 -0.036 0.060 -10.341 0.048 -0.081 12.783
0.058 -0.074 12.655 -0.015 0.048 -15.551 0.020 -0.065
0.026 -0.034 -0.015 12.656 -0.081 0.020 -15.552 0.108
-0.006 0.007 0.048 -0.081 12.783 -0.065 0.108 -15.722
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.161 0.072 -0.015 0.065 0.029 -0.006
0.572 0.140 0.150 0.068 -0.014 0.030 0.013 -0.003
0.161 0.150 2.271 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.286 -0.119 -0.015 0.285 -0.083
-0.015 -0.014 0.072 -0.119 2.459 0.050 -0.083 0.412
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 6.09845 992.15652 -123.53216 -58.92441 -29.87696 -581.37031
Hartree 738.05774 1410.05830 695.97912 -60.11225 -15.59891 -424.68270
E(xc) -204.19772 -203.50494 -204.49253 0.07121 -0.00536 -0.28360
Local -1320.59504 -2954.30574 -1169.67838 127.24779 44.12212 995.40125
n-local 17.22196 16.49840 15.78326 0.55022 -0.54565 -0.27165
augment 6.99854 6.41878 8.31770 -0.63881 0.14692 0.38003
Kinetic 746.17274 722.24171 767.16798 -8.10126 1.62336 10.65289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7102642 -2.9039028 -2.9219563 0.0924893 -0.1344869 -0.1740694
in kB -4.3423239 -4.6525673 -4.6814921 0.1481842 -0.2154718 -0.2788900
external PRESSURE = -4.5587944 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.185E+03 0.614E+02 0.340E+02 -.204E+03 -.700E+02 -.187E+01 0.189E+02 0.856E+01 -.779E-04 -.717E-04 0.328E-03
-.585E+02 -.430E+02 0.135E+03 0.535E+02 0.387E+02 -.149E+03 0.505E+01 0.423E+01 0.142E+02 0.542E-03 0.379E-03 0.293E-03
0.139E+02 0.480E+02 -.126E+03 -.299E+00 -.489E+02 0.133E+03 -.136E+02 0.809E+00 -.754E+01 -.671E-03 -.369E-03 0.222E-04
0.112E+03 -.155E+03 0.262E+02 -.145E+03 0.158E+03 -.462E+02 0.328E+02 -.314E+01 0.200E+02 -.639E-03 0.613E-03 0.258E-03
0.116E+03 0.132E+03 -.164E+01 -.119E+03 -.134E+03 0.137E+01 0.284E+01 0.221E+01 0.289E+00 -.757E-03 -.778E-03 0.580E-04
-.163E+03 0.640E+02 0.191E+02 0.166E+03 -.648E+02 -.184E+02 -.351E+01 0.858E+00 -.658E+00 0.963E-03 -.811E-03 0.394E-03
0.796E+02 -.265E+02 -.146E+03 -.811E+02 0.278E+02 0.149E+03 0.149E+01 -.127E+01 -.300E+01 -.488E-03 0.111E-02 0.876E-04
-.210E+02 -.145E+03 0.440E+02 0.204E+02 0.148E+03 -.442E+02 0.712E+00 -.324E+01 0.208E+00 -.174E-03 0.143E-02 0.580E-04
0.118E+02 0.426E+02 -.253E+02 -.120E+02 -.453E+02 0.271E+02 0.187E+00 0.263E+01 -.178E+01 -.761E-04 -.634E-04 0.645E-05
0.443E+02 0.125E+02 0.284E+02 -.467E+02 -.123E+02 -.304E+02 0.244E+01 -.225E+00 0.200E+01 -.270E-04 -.658E-04 0.820E-04
-.336E+02 0.269E+02 0.330E+02 0.352E+02 -.285E+02 -.352E+02 -.157E+01 0.161E+01 0.228E+01 0.566E-04 -.635E-04 0.471E-05
-.419E+02 0.129E+01 -.318E+02 0.437E+02 -.777E+00 0.343E+02 -.177E+01 -.512E+00 -.255E+01 0.677E-04 -.322E-04 0.283E-04
0.479E+02 0.348E+01 -.209E+02 -.510E+02 -.400E+01 0.215E+02 0.312E+01 0.556E+00 -.525E+00 -.105E-04 0.404E-04 0.191E-04
-.129E+02 -.124E+02 -.466E+02 0.145E+02 0.131E+02 0.493E+02 -.161E+01 -.660E+00 -.263E+01 -.360E-04 0.694E-04 0.421E-04
0.300E+02 -.233E+02 0.232E+02 -.331E+02 0.240E+02 -.238E+02 0.305E+01 -.658E+00 0.604E+00 0.637E-04 0.746E-04 0.170E-04
-.246E+02 -.266E+02 0.289E+02 0.265E+02 0.280E+02 -.310E+02 -.188E+01 -.136E+01 0.210E+01 -.497E-04 0.598E-04 0.232E-04
-.216E+02 -.290E+02 -.243E+02 0.223E+02 0.300E+02 0.270E+02 -.772E+00 -.105E+01 -.269E+01 -.339E-04 0.633E-04 -.335E-04
-.648E+02 -.704E+02 -.537E+01 0.719E+02 0.754E+02 0.520E+01 -.689E+01 -.486E+01 0.143E+00 -.457E-03 -.187E-03 0.325E-04
-----------------------------------------------------------------------------------------------
-.182E+02 -.148E+02 -.290E+02 -.568E-13 0.284E-13 0.109E-12 0.182E+02 0.148E+02 0.290E+02 -.181E-02 0.139E-02 0.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67854 2.41413 4.73079 -0.029851 0.003918 0.004015
5.51502 4.75426 3.67274 0.018985 -0.031420 -0.018634
3.31399 3.79776 6.59116 0.046190 -0.038154 -0.026547
2.69044 6.44691 6.19556 -0.219664 -0.206674 0.065472
3.28354 2.49070 5.59676 -0.003057 0.036183 0.021489
5.98355 3.31636 4.30218 0.012527 0.022179 -0.000406
2.63567 5.15318 7.22705 -0.014538 0.049966 0.006782
5.30516 6.38272 3.73707 0.051331 0.024840 -0.009097
3.19650 1.26034 6.42617 0.008654 -0.016672 0.002451
2.13338 2.59771 4.65771 -0.004991 -0.004942 -0.018923
6.71338 2.56667 3.24762 -0.012457 -0.010393 0.027208
6.82345 3.56297 5.50896 0.020636 -0.000600 -0.009311
1.19587 4.89184 7.46852 -0.045559 0.029096 0.011049
3.39786 5.46808 8.46632 -0.008433 -0.025654 0.032349
3.88255 6.70149 3.44609 -0.012261 0.033366 -0.035672
6.20024 7.03077 2.73730 0.002240 0.012069 -0.005391
5.65873 6.90470 5.10007 -0.030630 -0.018973 -0.014352
3.49299 6.98457 6.19850 0.220878 0.141867 -0.032485
-----------------------------------------------------------------------------------
total drift: -0.011068 0.019202 0.003828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4117433627 eV
energy without entropy= -90.4273582981 energy(sigma->0) = -90.41694834
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.234 2.978 0.004 4.217
4 1.246 2.946 0.011 4.203
5 0.671 0.957 0.306 1.934
6 0.671 0.957 0.309 1.937
7 0.674 0.962 0.301 1.937
8 0.687 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.392
User time (sec): 161.560
System time (sec): 0.832
Elapsed time (sec): 162.565
Maximum memory used (kb): 894632.
Average memory used (kb): N/A
Minor page faults: 175323
Major page faults: 0
Voluntary context switches: 4241