./iterations/neb0_image01_iter60_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:16:32
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 0.240 0.472- 5 1.64 6 1.64
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.333 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.619- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.642- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.683 0.356 0.551- 6 1.49
13 0.120 0.491 0.746- 7 1.49
14 0.341 0.545 0.847- 7 1.49
15 0.388 0.670 0.346- 8 1.49
16 0.618 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.347 0.703 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)
0.467784740 0.240407950 0.472387420
0.551633650 0.475182840 0.368241920
0.333201290 0.379694520 0.658352870
0.269702050 0.644022440 0.619393180
0.328416360 0.248907900 0.559104000
0.598434910 0.331290820 0.430870880
0.264840990 0.515101630 0.722658250
0.529640940 0.637979100 0.374297760
0.319331700 0.125340240 0.641682890
0.213170180 0.260197700 0.465122810
0.671147680 0.256638520 0.325253590
0.682748470 0.355666680 0.551462070
0.120094670 0.490916510 0.745915090
0.341143070 0.544684250 0.846998510
0.387545110 0.670271200 0.345635140
0.618489940 0.702897070 0.273739180
0.565771880 0.690666010 0.510235160
0.346988550 0.702652580 0.619707260
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)
0.46778474 0.24040795 0.47238742
0.55163365 0.47518284 0.36824192
0.33320129 0.37969452 0.65835287
0.26970205 0.64402244 0.61939318
0.32841636 0.24890790 0.55910400
0.59843491 0.33129082 0.43087088
0.26484099 0.51510163 0.72265825
0.52964094 0.63797910 0.37429776
0.31933170 0.12534024 0.64168289
0.21317018 0.26019770 0.46512281
0.67114768 0.25663852 0.32525359
0.68274847 0.35566668 0.55146207
0.12009467 0.49091651 0.74591509
0.34114307 0.54468425 0.84699851
0.38754511 0.67027120 0.34563514
0.61848994 0.70289707 0.27373918
0.56577188 0.69066601 0.51023516
0.34698855 0.70265258 0.61970726
position of ions in cartesian coordinates (Angst):
4.67784740 2.40407950 4.72387420
5.51633650 4.75182840 3.68241920
3.33201290 3.79694520 6.58352870
2.69702050 6.44022440 6.19393180
3.28416360 2.48907900 5.59104000
5.98434910 3.31290820 4.30870880
2.64840990 5.15101630 7.22658250
5.29640940 6.37979100 3.74297760
3.19331700 1.25340240 6.41682890
2.13170180 2.60197700 4.65122810
6.71147680 2.56638520 3.25253590
6.82748470 3.55666680 5.51462070
1.20094670 4.90916510 7.45915090
3.41143070 5.44684250 8.46998510
3.87545110 6.70271200 3.45635140
6.18489940 7.02897070 2.73739180
5.65771880 6.90666010 5.10235160
3.46988550 7.02652580 6.19707260
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4062 (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) : 0.3665993E+03 (-0.1429728E+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 = 876.88051142
-Hartree energ DENC = -2671.48184710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87126992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00547575
eigenvalues EBANDS = -271.38995839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.59931810 eV
energy without entropy = 366.60479385 energy(sigma->0) = 366.60114335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631580E+03 (-0.3497255E+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 = 876.88051142
-Hartree energ DENC = -2671.48184710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87126992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00225755
eigenvalues EBANDS = -634.55568965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44132013 eV
energy without entropy = 3.43906258 energy(sigma->0) = 3.44056761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9917268E+02 (-0.9883181E+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 = 876.88051142
-Hartree energ DENC = -2671.48184710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87126992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02005704
eigenvalues EBANDS = -733.74617230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.73136303 eV
energy without entropy = -95.75142007 energy(sigma->0) = -95.73804871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4464228E+01 (-0.4454975E+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 = 876.88051142
-Hartree energ DENC = -2671.48184710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87126992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02545964
eigenvalues EBANDS = -738.21580255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19559068 eV
energy without entropy = -100.22105032 energy(sigma->0) = -100.20407723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8830192E-01 (-0.8824967E-01)
number of electron 50.0000101 magnetization
augmentation part 2.6719224 magnetization
Broyden mixing:
rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2671.48184710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87126992
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02504387
eigenvalues EBANDS = -738.30368870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28389260 eV
energy without entropy = -100.30893647 energy(sigma->0) = -100.29224056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8608766E+01 (-0.3117431E+01)
number of electron 50.0000086 magnetization
augmentation part 2.1081646 magnetization
Broyden mixing:
rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2774.41663544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62701669
PAW double counting = 3103.01124256 -3041.42431333
entropy T*S EENTRO = 0.01769439
eigenvalues EBANDS = -632.00579413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67512663 eV
energy without entropy = -91.69282102 energy(sigma->0) = -91.68102476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8117086E+00 (-0.1820211E+00)
number of electron 50.0000084 magnetization
augmentation part 2.0221997 magnetization
Broyden mixing:
rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00
rms(prec ) = 0.59028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1368 1.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2800.44448128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70382231
PAW double counting = 4721.37593192 -4659.89777613
entropy T*S EENTRO = 0.01663273
eigenvalues EBANDS = -607.13321025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86341808 eV
energy without entropy = -90.88005081 energy(sigma->0) = -90.86896232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3814518E+00 (-0.5574754E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0449818 magnetization
Broyden mixing:
rms(total) = 0.16791E+00 rms(broyden)= 0.16789E+00
rms(prec ) = 0.22850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2068 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2815.50439686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94615975
PAW double counting = 5437.04910070 -5375.57359270
entropy T*S EENTRO = 0.01612845
eigenvalues EBANDS = -592.93102822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48196626 eV
energy without entropy = -90.49809471 energy(sigma->0) = -90.48734241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8541340E-01 (-0.1372986E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0484293 magnetization
Broyden mixing:
rms(total) = 0.42969E-01 rms(broyden)= 0.42945E-01
rms(prec ) = 0.85313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
2.3660 1.1088 1.1088 1.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2831.55801725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97806473
PAW double counting = 5745.78620403 -5684.36584628
entropy T*S EENTRO = 0.01594430
eigenvalues EBANDS = -577.76856501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39655286 eV
energy without entropy = -90.41249716 energy(sigma->0) = -90.40186763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5693335E-02 (-0.4571500E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0374552 magnetization
Broyden mixing:
rms(total) = 0.31678E-01 rms(broyden)= 0.31665E-01
rms(prec ) = 0.54046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
2.2776 2.2776 0.9038 1.1135 1.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2840.23593807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34119915
PAW double counting = 5779.65821954 -5718.25226980
entropy T*S EENTRO = 0.01571703
eigenvalues EBANDS = -569.43345001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39085952 eV
energy without entropy = -90.40657656 energy(sigma->0) = -90.39609853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3761878E-02 (-0.6802719E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0393918 magnetization
Broyden mixing:
rms(total) = 0.14814E-01 rms(broyden)= 0.14813E-01
rms(prec ) = 0.33132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
2.6829 1.9526 1.0875 1.0875 1.2255 1.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2841.39816517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30168978
PAW double counting = 5729.40619486 -5667.96885398
entropy T*S EENTRO = 0.01559092
eigenvalues EBANDS = -568.26674043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39462140 eV
energy without entropy = -90.41021233 energy(sigma->0) = -90.39981838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3447366E-02 (-0.6859209E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0438094 magnetization
Broyden mixing:
rms(total) = 0.12441E-01 rms(broyden)= 0.12431E-01
rms(prec ) = 0.22850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.6792 2.5727 0.9524 1.1316 1.1316 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2843.75249368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36890425
PAW double counting = 5726.07629387 -5664.62533487
entropy T*S EENTRO = 0.01551165
eigenvalues EBANDS = -565.99661259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39806877 eV
energy without entropy = -90.41358042 energy(sigma->0) = -90.40323932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2858793E-02 (-0.1185211E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0433023 magnetization
Broyden mixing:
rms(total) = 0.79141E-02 rms(broyden)= 0.79134E-02
rms(prec ) = 0.14851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
3.4602 2.5073 2.0508 0.9260 1.0873 1.0873 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2844.63949126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35257850
PAW double counting = 5705.66452885 -5644.20972715
entropy T*S EENTRO = 0.01550729
eigenvalues EBANDS = -565.09998642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40092756 eV
energy without entropy = -90.41643486 energy(sigma->0) = -90.40609666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2918672E-02 (-0.1706010E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0414177 magnetization
Broyden mixing:
rms(total) = 0.62332E-02 rms(broyden)= 0.62291E-02
rms(prec ) = 0.96894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
4.3799 2.5643 2.2923 1.1452 1.1452 1.0774 0.9046 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.11458077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39023413
PAW double counting = 5718.30941771 -5656.85622360
entropy T*S EENTRO = 0.01546962
eigenvalues EBANDS = -563.66382595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40384623 eV
energy without entropy = -90.41931585 energy(sigma->0) = -90.40900277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2222760E-02 (-0.4805810E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0405149 magnetization
Broyden mixing:
rms(total) = 0.43091E-02 rms(broyden)= 0.43075E-02
rms(prec ) = 0.63248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7418
5.0499 2.6544 2.3251 1.0553 1.0553 1.3126 1.0838 1.0838 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.59106112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40090137
PAW double counting = 5721.74211260 -5660.29152645
entropy T*S EENTRO = 0.01543533
eigenvalues EBANDS = -563.19759334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40606899 eV
energy without entropy = -90.42150433 energy(sigma->0) = -90.41121411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1085223E-02 (-0.5688990E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0420428 magnetization
Broyden mixing:
rms(total) = 0.34642E-02 rms(broyden)= 0.34609E-02
rms(prec ) = 0.48837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
5.6008 2.8882 2.6186 1.6374 1.1235 1.1235 1.0440 1.0440 0.8679 0.9709
0.9709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.57379841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39171974
PAW double counting = 5717.85908388 -5656.40501088
entropy T*S EENTRO = 0.01542366
eigenvalues EBANDS = -563.21023483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40715422 eV
energy without entropy = -90.42257788 energy(sigma->0) = -90.41229544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.9403563E-03 (-0.1761925E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0423108 magnetization
Broyden mixing:
rms(total) = 0.21852E-02 rms(broyden)= 0.21846E-02
rms(prec ) = 0.28432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8029
6.2427 2.9576 2.4966 1.9707 0.9697 0.9697 1.1207 1.1207 0.9937 0.9937
0.9545 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.64146279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39009894
PAW double counting = 5718.78118873 -5657.32699836
entropy T*S EENTRO = 0.01542956
eigenvalues EBANDS = -563.14201327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40809457 eV
energy without entropy = -90.42352413 energy(sigma->0) = -90.41323776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1896157E-03 (-0.4971487E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0422879 magnetization
Broyden mixing:
rms(total) = 0.14352E-02 rms(broyden)= 0.14347E-02
rms(prec ) = 0.19120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
6.6341 3.4038 2.4662 2.2932 1.4594 1.1270 1.1270 1.0791 1.0791 0.9017
0.9017 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.58804744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38648463
PAW double counting = 5718.12970907 -5656.67500620
entropy T*S EENTRO = 0.01542944
eigenvalues EBANDS = -563.19251632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40828419 eV
energy without entropy = -90.42371363 energy(sigma->0) = -90.41342734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.2578705E-03 (-0.5012253E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0418759 magnetization
Broyden mixing:
rms(total) = 0.36340E-03 rms(broyden)= 0.36207E-03
rms(prec ) = 0.58170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
7.3063 3.9236 2.6384 2.3079 1.6017 0.9613 0.9613 1.1122 1.1122 1.0736
1.0736 0.9799 0.8728 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.60567376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38753748
PAW double counting = 5719.91251257 -5658.45827258
entropy T*S EENTRO = 0.01542711
eigenvalues EBANDS = -563.17573550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40854206 eV
energy without entropy = -90.42396917 energy(sigma->0) = -90.41368443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6124468E-04 (-0.4942723E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0418374 magnetization
Broyden mixing:
rms(total) = 0.39261E-03 rms(broyden)= 0.39253E-03
rms(prec ) = 0.52371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
7.4941 4.1385 2.6529 2.3016 1.9601 0.9746 0.9746 1.1424 1.1424 1.1768
1.1768 0.9940 0.9940 0.9261 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.59454488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38720519
PAW double counting = 5720.03777215 -5658.58362019
entropy T*S EENTRO = 0.01542612
eigenvalues EBANDS = -563.18650431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40860330 eV
energy without entropy = -90.42402942 energy(sigma->0) = -90.41374534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4470545E-04 (-0.4826079E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0418234 magnetization
Broyden mixing:
rms(total) = 0.23429E-03 rms(broyden)= 0.23424E-03
rms(prec ) = 0.29651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.7860 4.8065 2.7630 2.7630 1.9882 1.7536 0.9704 0.9704 1.1485 1.1485
1.1376 1.1376 0.9528 0.9528 0.8995 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.58881278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38723883
PAW double counting = 5719.73405650 -5658.28001332
entropy T*S EENTRO = 0.01542542
eigenvalues EBANDS = -563.19220528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40864801 eV
energy without entropy = -90.42407343 energy(sigma->0) = -90.41378982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1812864E-04 (-0.3938247E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0418918 magnetization
Broyden mixing:
rms(total) = 0.15604E-03 rms(broyden)= 0.15590E-03
rms(prec ) = 0.19858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
7.8036 4.8418 2.8005 2.8005 2.0697 1.7803 0.9752 0.9752 1.1508 1.1508
1.1129 1.1129 0.9549 0.9549 0.8972 0.8972 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.57621217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38656993
PAW double counting = 5719.14030303 -5657.68616799
entropy T*S EENTRO = 0.01542428
eigenvalues EBANDS = -563.20424583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40866614 eV
energy without entropy = -90.42409042 energy(sigma->0) = -90.41380757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1715850E-05 (-0.6023124E-07)
number of electron 50.0000084 magnetization
augmentation part 2.0418918 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.88051142
-Hartree energ DENC = -2846.57899784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38670482
PAW double counting = 5719.13562436 -5657.68151194
entropy T*S EENTRO = 0.01542393
eigenvalues EBANDS = -563.20157379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40866785 eV
energy without entropy = -90.42409178 energy(sigma->0) = -90.41380916
--------------------------------------------------------------------------------------------------------
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 -79.6476 2 -79.6950 3 -79.6763 4 -79.6488 5 -93.1218
6 -93.0880 7 -93.0071 8 -92.8022 9 -39.6581 10 -39.6376
11 -39.6339 12 -39.6185 13 -39.6308 14 -39.6509 15 -39.7304
16 -39.7101 17 -39.8189 18 -43.9674
E-fermi : -5.7755 XC(G=0): -2.6517 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2132 2.00000
2 -24.0124 2.00000
3 -23.6675 2.00000
4 -23.3307 2.00000
5 -14.0622 2.00000
6 -13.4539 2.00000
7 -12.6024 2.00000
8 -11.5768 2.00000
9 -10.5443 2.00000
10 -9.7881 2.00000
11 -9.4421 2.00000
12 -9.3224 2.00000
13 -8.9828 2.00000
14 -8.6050 2.00000
15 -8.4651 2.00000
16 -8.2081 2.00000
17 -7.8720 2.00000
18 -7.6795 2.00000
19 -7.0995 2.00000
20 -6.9323 2.00000
21 -6.7264 2.00000
22 -6.5254 2.00000
23 -6.3438 2.00044
24 -6.1947 2.01158
25 -5.9397 1.99038
26 0.0097 0.00000
27 0.0271 0.00000
28 0.5629 0.00000
29 0.6419 0.00000
30 0.7165 0.00000
31 1.1461 0.00000
32 1.3783 0.00000
33 1.5159 0.00000
34 1.6249 0.00000
35 1.7138 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2138 2.00000
2 -24.0130 2.00000
3 -23.6679 2.00000
4 -23.3312 2.00000
5 -14.0625 2.00000
6 -13.4541 2.00000
7 -12.6029 2.00000
8 -11.5773 2.00000
9 -10.5438 2.00000
10 -9.7881 2.00000
11 -9.4442 2.00000
12 -9.3232 2.00000
13 -8.9827 2.00000
14 -8.6055 2.00000
15 -8.4649 2.00000
16 -8.2081 2.00000
17 -7.8731 2.00000
18 -7.6799 2.00000
19 -7.1020 2.00000
20 -6.9339 2.00000
21 -6.7272 2.00000
22 -6.5263 2.00000
23 -6.3458 2.00042
24 -6.1907 2.01242
25 -5.9435 1.99922
26 0.0354 0.00000
27 0.1438 0.00000
28 0.5598 0.00000
29 0.6723 0.00000
30 0.7650 0.00000
31 0.9457 0.00000
32 1.2830 0.00000
33 1.4496 0.00000
34 1.6665 0.00000
35 1.6952 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2137 2.00000
2 -24.0130 2.00000
3 -23.6678 2.00000
4 -23.3312 2.00000
5 -14.0620 2.00000
6 -13.4539 2.00000
7 -12.6046 2.00000
8 -11.5776 2.00000
9 -10.5416 2.00000
10 -9.7882 2.00000
11 -9.4422 2.00000
12 -9.3254 2.00000
13 -8.9824 2.00000
14 -8.6044 2.00000
15 -8.4694 2.00000
16 -8.2100 2.00000
17 -7.8750 2.00000
18 -7.6793 2.00000
19 -7.0985 2.00000
20 -6.9340 2.00000
21 -6.7238 2.00000
22 -6.5302 2.00000
23 -6.3417 2.00047
24 -6.1951 2.01150
25 -5.9338 1.97579
26 -0.0031 0.00000
27 0.0623 0.00000
28 0.5065 0.00000
29 0.6640 0.00000
30 0.9456 0.00000
31 0.9900 0.00000
32 1.1251 0.00000
33 1.5116 0.00000
34 1.5738 0.00000
35 1.7027 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2137 2.00000
2 -24.0129 2.00000
3 -23.6679 2.00000
4 -23.3311 2.00000
5 -14.0626 2.00000
6 -13.4539 2.00000
7 -12.6029 2.00000
8 -11.5776 2.00000
9 -10.5440 2.00000
10 -9.7888 2.00000
11 -9.4438 2.00000
12 -9.3226 2.00000
13 -8.9824 2.00000
14 -8.6045 2.00000
15 -8.4655 2.00000
16 -8.2091 2.00000
17 -7.8730 2.00000
18 -7.6803 2.00000
19 -7.1015 2.00000
20 -6.9308 2.00000
21 -6.7266 2.00000
22 -6.5267 2.00000
23 -6.3456 2.00042
24 -6.1955 2.01142
25 -5.9408 1.99310
26 0.0408 0.00000
27 0.1442 0.00000
28 0.4773 0.00000
29 0.6998 0.00000
30 0.7592 0.00000
31 1.0207 0.00000
32 1.2405 0.00000
33 1.4288 0.00000
34 1.5962 0.00000
35 1.7224 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2138 2.00000
2 -24.0129 2.00000
3 -23.6679 2.00000
4 -23.3311 2.00000
5 -14.0620 2.00000
6 -13.4538 2.00000
7 -12.6047 2.00000
8 -11.5773 2.00000
9 -10.5408 2.00000
10 -9.7877 2.00000
11 -9.4438 2.00000
12 -9.3258 2.00000
13 -8.9818 2.00000
14 -8.6042 2.00000
15 -8.4689 2.00000
16 -8.2093 2.00000
17 -7.8756 2.00000
18 -7.6792 2.00000
19 -7.1004 2.00000
20 -6.9347 2.00000
21 -6.7237 2.00000
22 -6.5304 2.00000
23 -6.3431 2.00045
24 -6.1901 2.01253
25 -5.9371 1.98401
26 0.0224 0.00000
27 0.1391 0.00000
28 0.5885 0.00000
29 0.7040 0.00000
30 0.8394 0.00000
31 1.0313 0.00000
32 1.2008 0.00000
33 1.3080 0.00000
34 1.5449 0.00000
35 1.5745 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2136 2.00000
2 -24.0128 2.00000
3 -23.6679 2.00000
4 -23.3313 2.00000
5 -14.0621 2.00000
6 -13.4536 2.00000
7 -12.6048 2.00000
8 -11.5777 2.00000
9 -10.5411 2.00000
10 -9.7886 2.00000
11 -9.4433 2.00000
12 -9.3253 2.00000
13 -8.9815 2.00000
14 -8.6033 2.00000
15 -8.4695 2.00000
16 -8.2103 2.00000
17 -7.8755 2.00000
18 -7.6796 2.00000
19 -7.0996 2.00000
20 -6.9318 2.00000
21 -6.7232 2.00000
22 -6.5309 2.00000
23 -6.3429 2.00045
24 -6.1950 2.01151
25 -5.9337 1.97541
26 0.0676 0.00000
27 0.1116 0.00000
28 0.4924 0.00000
29 0.7017 0.00000
30 0.8256 0.00000
31 1.0289 0.00000
32 1.1664 0.00000
33 1.3744 0.00000
34 1.5033 0.00000
35 1.7328 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2136 2.00000
2 -24.0129 2.00000
3 -23.6678 2.00000
4 -23.3312 2.00000
5 -14.0625 2.00000
6 -13.4539 2.00000
7 -12.6031 2.00000
8 -11.5774 2.00000
9 -10.5432 2.00000
10 -9.7883 2.00000
11 -9.4452 2.00000
12 -9.3230 2.00000
13 -8.9819 2.00000
14 -8.6044 2.00000
15 -8.4650 2.00000
16 -8.2085 2.00000
17 -7.8736 2.00000
18 -7.6801 2.00000
19 -7.1033 2.00000
20 -6.9316 2.00000
21 -6.7263 2.00000
22 -6.5271 2.00000
23 -6.3470 2.00041
24 -6.1905 2.01245
25 -5.9438 1.99973
26 0.0497 0.00000
27 0.2392 0.00000
28 0.6058 0.00000
29 0.6686 0.00000
30 0.8328 0.00000
31 0.9713 0.00000
32 1.1967 0.00000
33 1.3021 0.00000
34 1.4466 0.00000
35 1.5979 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2133 2.00000
2 -24.0125 2.00000
3 -23.6675 2.00000
4 -23.3308 2.00000
5 -14.0619 2.00000
6 -13.4535 2.00000
7 -12.6045 2.00000
8 -11.5771 2.00000
9 -10.5401 2.00000
10 -9.7878 2.00000
11 -9.4445 2.00000
12 -9.3253 2.00000
13 -8.9805 2.00000
14 -8.6028 2.00000
15 -8.4685 2.00000
16 -8.2094 2.00000
17 -7.8757 2.00000
18 -7.6788 2.00000
19 -7.1010 2.00000
20 -6.9320 2.00000
21 -6.7224 2.00000
22 -6.5309 2.00000
23 -6.3437 2.00044
24 -6.1895 2.01267
25 -5.9366 1.98277
26 0.0766 0.00000
27 0.1874 0.00000
28 0.5824 0.00000
29 0.6354 0.00000
30 0.9369 0.00000
31 1.1070 0.00000
32 1.1759 0.00000
33 1.3132 0.00000
34 1.5067 0.00000
35 1.5845 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
13.672 -16.751 -0.047 -0.022 0.005 0.059 0.027 -0.006
-16.751 20.554 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.243 0.010 -0.036 12.652 -0.014 0.048
-0.022 0.028 0.010 -10.242 0.059 -0.014 12.651 -0.079
0.005 -0.006 -0.036 0.059 -10.338 0.048 -0.079 12.779
0.059 -0.075 12.652 -0.014 0.048 -15.546 0.018 -0.065
0.027 -0.035 -0.014 12.651 -0.079 0.018 -15.545 0.107
-0.006 0.007 0.048 -0.079 12.779 -0.065 0.107 -15.717
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.163 0.075 -0.015 0.066 0.030 -0.006
0.571 0.140 0.152 0.071 -0.015 0.030 0.014 -0.003
0.163 0.152 2.270 -0.020 0.071 0.282 -0.014 0.050
0.075 0.071 -0.020 2.285 -0.119 -0.014 0.284 -0.082
-0.015 -0.015 0.071 -0.119 2.457 0.050 -0.082 0.412
0.066 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 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 0.39648 1000.95455 -124.47258 -59.45625 -27.72487 -578.71818
Hartree 736.44824 1415.00244 695.13995 -60.60656 -13.98194 -424.06138
E(xc) -204.17755 -203.43954 -204.45108 0.08089 -0.00382 -0.28195
Local -1314.79600 -2966.73169 -1167.74406 128.58300 40.42173 992.38978
n-local 17.27368 16.43570 15.75007 0.41409 -0.54671 -0.13615
augment 7.08197 6.34928 8.31630 -0.65044 0.14107 0.35664
Kinetic 747.23845 720.71269 766.98965 -8.29292 1.55262 10.19139
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0016836 -3.1835224 -2.9386931 0.0718049 -0.1419234 -0.2598497
in kB -4.8092294 -5.1005675 -4.7083074 0.1150442 -0.2273865 -0.4163253
external PRESSURE = -4.8727014 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.631E+02 0.337E+02 -.205E+03 -.720E+02 -.187E+01 0.191E+02 0.893E+01 0.181E-04 -.510E-03 0.189E-03
-.596E+02 -.436E+02 0.134E+03 0.548E+02 0.395E+02 -.148E+03 0.477E+01 0.419E+01 0.140E+02 0.341E-03 0.164E-03 0.927E-04
0.130E+02 0.473E+02 -.126E+03 0.111E+01 -.478E+02 0.134E+03 -.141E+02 0.557E+00 -.742E+01 -.204E-03 -.312E-03 0.242E-03
0.110E+03 -.153E+03 0.259E+02 -.142E+03 0.154E+03 -.461E+02 0.318E+02 -.127E+01 0.203E+02 -.260E-03 0.681E-03 0.183E-03
0.118E+03 0.132E+03 -.188E+01 -.121E+03 -.134E+03 0.157E+01 0.268E+01 0.210E+01 0.317E+00 -.307E-03 -.518E-03 0.455E-04
-.163E+03 0.637E+02 0.181E+02 0.166E+03 -.646E+02 -.176E+02 -.355E+01 0.901E+00 -.494E+00 0.410E-03 -.411E-03 0.192E-03
0.789E+02 -.254E+02 -.147E+03 -.805E+02 0.268E+02 0.150E+03 0.156E+01 -.147E+01 -.304E+01 -.234E-03 0.600E-03 0.119E-03
-.204E+02 -.144E+03 0.445E+02 0.198E+02 0.148E+03 -.447E+02 0.707E+00 -.338E+01 0.219E+00 -.632E-04 0.704E-03 0.378E-04
0.121E+02 0.425E+02 -.252E+02 -.123E+02 -.451E+02 0.269E+02 0.190E+00 0.263E+01 -.176E+01 -.442E-04 -.834E-04 0.302E-04
0.443E+02 0.123E+02 0.283E+02 -.467E+02 -.121E+02 -.303E+02 0.243E+01 -.235E+00 0.199E+01 -.484E-04 -.564E-04 0.341E-04
-.337E+02 0.268E+02 0.331E+02 0.353E+02 -.285E+02 -.354E+02 -.157E+01 0.162E+01 0.230E+01 0.567E-04 -.878E-04 -.203E-04
-.420E+02 0.139E+01 -.317E+02 0.437E+02 -.892E+00 0.343E+02 -.178E+01 -.507E+00 -.254E+01 0.754E-04 -.353E-04 0.608E-04
0.479E+02 0.317E+01 -.208E+02 -.510E+02 -.369E+01 0.213E+02 0.312E+01 0.493E+00 -.497E+00 -.469E-04 0.818E-05 0.320E-04
-.129E+02 -.120E+02 -.467E+02 0.145E+02 0.126E+02 0.493E+02 -.162E+01 -.612E+00 -.264E+01 0.758E-05 0.467E-04 0.668E-04
0.300E+02 -.233E+02 0.232E+02 -.331E+02 0.240E+02 -.239E+02 0.305E+01 -.675E+00 0.598E+00 0.576E-05 0.101E-03 0.437E-05
-.245E+02 -.266E+02 0.290E+02 0.263E+02 0.280E+02 -.311E+02 -.186E+01 -.136E+01 0.211E+01 -.918E-05 0.921E-04 -.146E-04
-.217E+02 -.291E+02 -.242E+02 0.225E+02 0.301E+02 0.269E+02 -.786E+00 -.106E+01 -.268E+01 -.211E-04 0.961E-04 0.205E-04
-.612E+02 -.737E+02 -.539E+01 0.678E+02 0.788E+02 0.525E+01 -.650E+01 -.518E+01 0.145E+00 -.220E-03 -.684E-04 0.287E-04
-----------------------------------------------------------------------------------------------
-.166E+02 -.159E+02 -.298E+02 0.995E-13 0.711E-13 -.275E-13 0.166E+02 0.159E+02 0.298E+02 -.544E-03 0.410E-03 0.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67785 2.40408 4.72387 0.007761 0.031736 0.009065
5.51634 4.75183 3.68242 -0.012278 0.015167 -0.020560
3.33201 3.79695 6.58353 -0.045178 0.029943 0.025968
2.69702 6.44022 6.19393 -0.040420 0.006601 0.026646
3.28416 2.48908 5.59104 -0.016316 -0.003236 0.001483
5.98435 3.31291 4.30871 -0.011224 0.000511 -0.008142
2.64841 5.15102 7.22658 -0.004043 -0.026502 -0.021784
5.29641 6.37979 3.74298 0.119732 0.019261 0.003705
3.19332 1.25340 6.41683 -0.001130 0.027015 -0.008978
2.13170 2.60198 4.65123 0.024652 -0.001132 0.016150
6.71148 2.56639 3.25254 0.017764 -0.018706 0.006607
6.82748 3.55667 5.51462 -0.004347 -0.007424 -0.009150
1.20095 4.90917 7.45915 0.013424 -0.029529 0.019529
3.41143 5.44684 8.46999 -0.018727 0.006685 0.023932
3.87545 6.70271 3.45635 -0.043479 0.013245 -0.038687
6.18490 7.02897 2.73739 0.001325 0.005074 -0.005820
5.65772 6.90666 5.10235 -0.037232 -0.020040 -0.021904
3.46989 7.02653 6.19707 0.049716 -0.048670 0.001939
-----------------------------------------------------------------------------------
total drift: -0.008692 -0.001086 0.017128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4086678549 eV
energy without entropy= -90.4240917833 energy(sigma->0) = -90.41380916
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.004 4.215
4 1.245 2.947 0.010 4.202
5 0.671 0.956 0.306 1.933
6 0.671 0.957 0.308 1.937
7 0.673 0.960 0.300 1.933
8 0.687 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 162.046
User time (sec): 161.226
System time (sec): 0.820
Elapsed time (sec): 162.240
Maximum memory used (kb): 897724.
Average memory used (kb): N/A
Minor page faults: 137901
Major page faults: 0
Voluntary context switches: 4273