./iterations/neb0_image04_iter257_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 08:30:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.262 0.491- 6 1.64 5 1.64
2 0.557 0.505 0.427- 6 1.63 8 1.64
3 0.284 0.348 0.673- 5 1.64 7 1.64
4 0.236 0.579 0.553- 18 0.97 7 1.66
5 0.326 0.230 0.568- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.599 0.348 0.448- 12 1.49 11 1.49 2 1.63 1 1.64
7 0.240 0.504 0.700- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.582 0.665 0.401- 15 1.49 17 1.49 16 1.49 2 1.64
9 0.344 0.106 0.648- 5 1.49
10 0.218 0.214 0.466- 5 1.49
11 0.648 0.292 0.319- 6 1.49
12 0.701 0.339 0.556- 6 1.49
13 0.107 0.508 0.765- 7 1.49
14 0.343 0.563 0.791- 7 1.49
15 0.458 0.739 0.438- 8 1.49
16 0.613 0.689 0.257- 8 1.49
17 0.696 0.716 0.483- 8 1.49
18 0.191 0.665 0.548- 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)
0.467132050 0.261945260 0.491402280
0.557374640 0.504912610 0.427415420
0.283706360 0.348260940 0.673305520
0.236308400 0.579445210 0.552505390
0.325590400 0.230245510 0.567766970
0.598949710 0.348283940 0.447561740
0.240465070 0.504009180 0.700041040
0.581887090 0.665031660 0.400952260
0.343912960 0.105761220 0.647965090
0.218064540 0.214424510 0.465547780
0.648040170 0.291891040 0.318836310
0.700694530 0.338899160 0.555793420
0.106622650 0.507625950 0.765106830
0.343063470 0.563180150 0.790741030
0.458078820 0.738705350 0.438141140
0.613448610 0.688884160 0.256900500
0.695515650 0.715825310 0.483232640
0.191230830 0.665186660 0.547842910
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)
0.46713205 0.26194526 0.49140228
0.55737464 0.50491261 0.42741542
0.28370636 0.34826094 0.67330552
0.23630840 0.57944521 0.55250539
0.32559040 0.23024551 0.56776697
0.59894971 0.34828394 0.44756174
0.24046507 0.50400918 0.70004104
0.58188709 0.66503166 0.40095226
0.34391296 0.10576122 0.64796509
0.21806454 0.21442451 0.46554778
0.64804017 0.29189104 0.31883631
0.70069453 0.33889916 0.55579342
0.10662265 0.50762595 0.76510683
0.34306347 0.56318015 0.79074103
0.45807882 0.73870535 0.43814114
0.61344861 0.68888416 0.25690050
0.69551565 0.71582531 0.48323264
0.19123083 0.66518666 0.54784291
position of ions in cartesian coordinates (Angst):
4.67132050 2.61945260 4.91402280
5.57374640 5.04912610 4.27415420
2.83706360 3.48260940 6.73305520
2.36308400 5.79445210 5.52505390
3.25590400 2.30245510 5.67766970
5.98949710 3.48283940 4.47561740
2.40465070 5.04009180 7.00041040
5.81887090 6.65031660 4.00952260
3.43912960 1.05761220 6.47965090
2.18064540 2.14424510 4.65547780
6.48040170 2.91891040 3.18836310
7.00694530 3.38899160 5.55793420
1.06622650 5.07625950 7.65106830
3.43063470 5.63180150 7.90741030
4.58078820 7.38705350 4.38141140
6.13448610 6.88884160 2.56900500
6.95515650 7.15825310 4.83232640
1.91230830 6.65186660 5.47842910
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4058 (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) : 0.3668389E+03 (-0.1429995E+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 = 876.18081025
-Hartree energ DENC = -2669.92947770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80195028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00959760
eigenvalues EBANDS = -271.94877899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.83891943 eV
energy without entropy = 366.82932183 energy(sigma->0) = 366.83572023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3659747E+03 (-0.3547800E+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 = 876.18081025
-Hartree energ DENC = -2669.92947770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80195028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00400233
eigenvalues EBANDS = -637.91783409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.86426907 eV
energy without entropy = 0.86026673 energy(sigma->0) = 0.86293496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9693148E+02 (-0.9664036E+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 = 876.18081025
-Hartree energ DENC = -2669.92947770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80195028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02527880
eigenvalues EBANDS = -734.87058710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06720748 eV
energy without entropy = -96.09248628 energy(sigma->0) = -96.07563375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4259009E+01 (-0.4249621E+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 = 876.18081025
-Hartree energ DENC = -2669.92947770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80195028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02898396
eigenvalues EBANDS = -739.13330167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32621689 eV
energy without entropy = -100.35520085 energy(sigma->0) = -100.33587821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8338143E-01 (-0.8335307E-01)
number of electron 49.9999951 magnetization
augmentation part 2.6845311 magnetization
Broyden mixing:
rms(total) = 0.22347E+01 rms(broyden)= 0.22336E+01
rms(prec ) = 0.27483E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2669.92947770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80195028
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02890741
eigenvalues EBANDS = -739.21660655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40959832 eV
energy without entropy = -100.43850573 energy(sigma->0) = -100.41923412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8718489E+01 (-0.3124815E+01)
number of electron 49.9999958 magnetization
augmentation part 2.1203321 magnetization
Broyden mixing:
rms(total) = 0.11718E+01 rms(broyden)= 0.11714E+01
rms(prec ) = 0.13097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2774.18954884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57915655
PAW double counting = 3116.88034174 -3055.31391303
entropy T*S EENTRO = 0.02631529
eigenvalues EBANDS = -631.48942272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69110956 eV
energy without entropy = -91.71742485 energy(sigma->0) = -91.69988132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8553558E+00 (-0.1821082E+00)
number of electron 49.9999957 magnetization
augmentation part 2.0355753 magnetization
Broyden mixing:
rms(total) = 0.48525E+00 rms(broyden)= 0.48515E+00
rms(prec ) = 0.59698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.1223 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2800.87983125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68917102
PAW double counting = 4748.95071473 -4687.50519269
entropy T*S EENTRO = 0.02655420
eigenvalues EBANDS = -605.93313126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83575381 eV
energy without entropy = -90.86230801 energy(sigma->0) = -90.84460521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4096862E+00 (-0.5465584E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0548219 magnetization
Broyden mixing:
rms(total) = 0.18000E+00 rms(broyden)= 0.17995E+00
rms(prec ) = 0.24849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
2.0984 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2816.64529944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95845987
PAW double counting = 5465.67120990 -5404.23623247
entropy T*S EENTRO = 0.02568274
eigenvalues EBANDS = -591.01584966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42606762 eV
energy without entropy = -90.45175036 energy(sigma->0) = -90.43462853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9118888E-01 (-0.1518529E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0642182 magnetization
Broyden mixing:
rms(total) = 0.59554E-01 rms(broyden)= 0.59458E-01
rms(prec ) = 0.11225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
2.2615 1.1201 1.1201 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2830.79295526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86833252
PAW double counting = 5775.32277417 -5713.93501995
entropy T*S EENTRO = 0.02651930
eigenvalues EBANDS = -577.64049096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33487874 eV
energy without entropy = -90.36139804 energy(sigma->0) = -90.34371851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1604651E-01 (-0.4011087E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0562828 magnetization
Broyden mixing:
rms(total) = 0.35797E-01 rms(broyden)= 0.35787E-01
rms(prec ) = 0.72405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
2.2001 1.6667 1.0386 1.0386 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2837.54211786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19910716
PAW double counting = 5831.30498969 -5769.94026573
entropy T*S EENTRO = 0.02500481
eigenvalues EBANDS = -571.18151174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31883223 eV
energy without entropy = -90.34383704 energy(sigma->0) = -90.32716717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1821043E-02 (-0.1440829E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0503874 magnetization
Broyden mixing:
rms(total) = 0.25041E-01 rms(broyden)= 0.25007E-01
rms(prec ) = 0.51136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
2.3495 2.3495 1.0496 1.0496 0.8055 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2842.25452845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33116427
PAW double counting = 5803.17077244 -5741.78951229
entropy T*S EENTRO = 0.02454488
eigenvalues EBANDS = -566.61905556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32065327 eV
energy without entropy = -90.34519815 energy(sigma->0) = -90.32883490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2621530E-02 (-0.3043411E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0524497 magnetization
Broyden mixing:
rms(total) = 0.13978E-01 rms(broyden)= 0.13934E-01
rms(prec ) = 0.31425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
2.5291 2.5291 1.1831 1.1831 0.9904 0.7396 0.7396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2845.00279664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38696551
PAW double counting = 5771.66067100 -5710.25666460
entropy T*S EENTRO = 0.02514165
eigenvalues EBANDS = -563.95255318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32327480 eV
energy without entropy = -90.34841645 energy(sigma->0) = -90.33165535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3403922E-02 (-0.3178584E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0549607 magnetization
Broyden mixing:
rms(total) = 0.11562E-01 rms(broyden)= 0.11549E-01
rms(prec ) = 0.21465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
2.8733 2.4384 1.4278 1.1279 1.1279 0.9449 0.7276 0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2846.55453217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40415831
PAW double counting = 5756.04364382 -5694.62427519
entropy T*S EENTRO = 0.02467934
eigenvalues EBANDS = -562.43631428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32667872 eV
energy without entropy = -90.35135806 energy(sigma->0) = -90.33490517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3181599E-02 (-0.1718941E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0532312 magnetization
Broyden mixing:
rms(total) = 0.48941E-02 rms(broyden)= 0.48857E-02
rms(prec ) = 0.11498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
4.2386 2.4945 2.0962 1.1322 1.1322 0.9953 0.9309 0.7123 0.7123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2848.21814084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44501364
PAW double counting = 5760.23344233 -5698.81702145
entropy T*S EENTRO = 0.02481717
eigenvalues EBANDS = -560.81393261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32986032 eV
energy without entropy = -90.35467750 energy(sigma->0) = -90.33813271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2818193E-02 (-0.8206566E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0522084 magnetization
Broyden mixing:
rms(total) = 0.49583E-02 rms(broyden)= 0.49554E-02
rms(prec ) = 0.82319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6186
4.5866 2.5757 2.3128 1.1430 1.1430 1.0206 1.0206 0.9438 0.7202 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2849.03278930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44734853
PAW double counting = 5758.09969023 -5696.68165036
entropy T*S EENTRO = 0.02472194
eigenvalues EBANDS = -560.00596100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33267852 eV
energy without entropy = -90.35740046 energy(sigma->0) = -90.34091916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1931342E-02 (-0.4266516E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0531540 magnetization
Broyden mixing:
rms(total) = 0.27293E-02 rms(broyden)= 0.27238E-02
rms(prec ) = 0.50148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
5.7986 2.7974 2.3025 1.7858 1.0972 1.0972 0.9609 0.9609 0.9059 0.7180
0.7180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2849.17667695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44177813
PAW double counting = 5757.26967274 -5695.85059082
entropy T*S EENTRO = 0.02483501
eigenvalues EBANDS = -559.85958942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33460986 eV
energy without entropy = -90.35944486 energy(sigma->0) = -90.34288819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.1459912E-02 (-0.3157825E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0536199 magnetization
Broyden mixing:
rms(total) = 0.35747E-02 rms(broyden)= 0.35730E-02
rms(prec ) = 0.47670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
5.8936 2.9941 2.2417 2.0761 1.1275 1.1275 0.8841 0.8841 0.9655 0.8865
0.7140 0.7140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2849.11462407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43031986
PAW double counting = 5754.50266639 -5693.08302428
entropy T*S EENTRO = 0.02475707
eigenvalues EBANDS = -559.91212619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33606977 eV
energy without entropy = -90.36082684 energy(sigma->0) = -90.34432213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4936132E-03 (-0.8196874E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0535199 magnetization
Broyden mixing:
rms(total) = 0.16433E-02 rms(broyden)= 0.16429E-02
rms(prec ) = 0.22955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7671
6.3654 3.1661 2.3700 1.7779 1.7779 1.0621 1.0621 1.1119 1.1119 0.7176
0.7176 0.8658 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2849.14357792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43035684
PAW double counting = 5756.48536938 -5695.06578654
entropy T*S EENTRO = 0.02476093
eigenvalues EBANDS = -559.88364752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33656338 eV
energy without entropy = -90.36132432 energy(sigma->0) = -90.34481703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3212145E-03 (-0.1557782E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0529230 magnetization
Broyden mixing:
rms(total) = 0.16698E-02 rms(broyden)= 0.16676E-02
rms(prec ) = 0.21446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
6.8405 3.5501 2.5677 2.2205 1.4644 0.9941 0.9941 1.0828 1.0828 0.7175
0.7175 0.9703 0.9703 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2849.18774464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43342971
PAW double counting = 5758.61792479 -5697.19891671
entropy T*S EENTRO = 0.02474586
eigenvalues EBANDS = -559.84228505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33688460 eV
energy without entropy = -90.36163046 energy(sigma->0) = -90.34513322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9385354E-04 (-0.1279500E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0529759 magnetization
Broyden mixing:
rms(total) = 0.11623E-02 rms(broyden)= 0.11622E-02
rms(prec ) = 0.14673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
7.2517 3.9503 2.4968 2.3719 1.4775 1.1412 1.1412 1.1519 1.1519 1.0146
1.0146 0.7178 0.7178 0.8362 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2849.17454837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43266562
PAW double counting = 5758.25520795 -5696.83601812
entropy T*S EENTRO = 0.02474677
eigenvalues EBANDS = -559.85499375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33697845 eV
energy without entropy = -90.36172522 energy(sigma->0) = -90.34522737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.6313920E-04 (-0.3453025E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0530874 magnetization
Broyden mixing:
rms(total) = 0.36061E-03 rms(broyden)= 0.35819E-03
rms(prec ) = 0.50927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8566
7.4790 4.3232 2.5672 2.5672 1.9791 1.1344 1.1344 1.1137 1.1137 1.2033
0.9932 0.9932 0.7170 0.7170 0.8349 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2849.16428166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43206539
PAW double counting = 5757.40801978 -5695.98876625
entropy T*S EENTRO = 0.02474310
eigenvalues EBANDS = -559.86478339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33704159 eV
energy without entropy = -90.36178469 energy(sigma->0) = -90.34528929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.4067881E-04 (-0.5194158E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0530530 magnetization
Broyden mixing:
rms(total) = 0.18246E-03 rms(broyden)= 0.18233E-03
rms(prec ) = 0.24623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
7.7460 4.6287 2.8001 2.4834 2.0766 1.5256 1.1234 1.1234 1.1034 1.1034
1.0136 1.0136 0.7173 0.7173 0.8946 0.8946 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2849.16814160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43252635
PAW double counting = 5757.31268050 -5695.89362530
entropy T*S EENTRO = 0.02474800
eigenvalues EBANDS = -559.86123167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33708227 eV
energy without entropy = -90.36183027 energy(sigma->0) = -90.34533160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7456486E-05 (-0.2136127E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0530530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.18081025
-Hartree energ DENC = -2849.16302516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43226716
PAW double counting = 5757.07998686 -5695.66088219
entropy T*S EENTRO = 0.02475051
eigenvalues EBANDS = -559.86614836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33708973 eV
energy without entropy = -90.36184024 energy(sigma->0) = -90.34533990
--------------------------------------------------------------------------------------------------------
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 -79.6318 2 -79.6092 3 -79.6145 4 -79.5899 5 -93.0718
6 -93.0623 7 -92.9487 8 -92.6491 9 -39.5548 10 -39.5874
11 -39.5938 12 -39.5962 13 -39.5247 14 -39.4466 15 -39.5784
16 -39.5818 17 -39.6076 18 -43.9890
E-fermi : -5.6903 XC(G=0): -2.6738 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1935 2.00000
2 -23.9474 2.00000
3 -23.6046 2.00000
4 -23.2863 2.00000
5 -14.1223 2.00000
6 -13.4069 2.00000
7 -12.4762 2.00000
8 -11.4894 2.00000
9 -10.4296 2.00000
10 -9.8584 2.00000
11 -9.4064 2.00000
12 -9.2866 2.00000
13 -8.7844 2.00000
14 -8.5957 2.00000
15 -8.4697 2.00000
16 -8.0283 2.00000
17 -7.8396 2.00000
18 -7.3804 2.00000
19 -7.1963 2.00000
20 -7.1165 2.00000
21 -6.7038 2.00000
22 -6.3790 2.00001
23 -6.1956 2.00205
24 -5.8839 2.04295
25 -5.8401 1.95165
26 -0.1014 0.00000
27 0.1579 0.00000
28 0.4786 0.00000
29 0.6450 0.00000
30 0.9709 0.00000
31 1.1936 0.00000
32 1.3900 0.00000
33 1.4992 0.00000
34 1.6018 0.00000
35 1.7329 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1939 2.00000
2 -23.9478 2.00000
3 -23.6052 2.00000
4 -23.2867 2.00000
5 -14.1225 2.00000
6 -13.4073 2.00000
7 -12.4765 2.00000
8 -11.4904 2.00000
9 -10.4279 2.00000
10 -9.8596 2.00000
11 -9.4060 2.00000
12 -9.2903 2.00000
13 -8.7843 2.00000
14 -8.5934 2.00000
15 -8.4706 2.00000
16 -8.0297 2.00000
17 -7.8406 2.00000
18 -7.3802 2.00000
19 -7.1961 2.00000
20 -7.1181 2.00000
21 -6.7059 2.00000
22 -6.3810 2.00001
23 -6.1961 2.00203
24 -5.8807 2.03886
25 -5.8462 1.96933
26 0.0993 0.00000
27 0.2071 0.00000
28 0.4560 0.00000
29 0.5686 0.00000
30 0.9293 0.00000
31 1.0171 0.00000
32 1.3936 0.00000
33 1.4508 0.00000
34 1.5931 0.00000
35 1.6366 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9477 2.00000
3 -23.6050 2.00000
4 -23.2870 2.00000
5 -14.1221 2.00000
6 -13.4073 2.00000
7 -12.4778 2.00000
8 -11.4899 2.00000
9 -10.4250 2.00000
10 -9.8607 2.00000
11 -9.4129 2.00000
12 -9.2868 2.00000
13 -8.7836 2.00000
14 -8.5899 2.00000
15 -8.4715 2.00000
16 -8.0302 2.00000
17 -7.8442 2.00000
18 -7.3780 2.00000
19 -7.2004 2.00000
20 -7.1155 2.00000
21 -6.7042 2.00000
22 -6.3787 2.00001
23 -6.1987 2.00192
24 -5.8843 2.04344
25 -5.8377 1.94411
26 -0.0282 0.00000
27 0.2469 0.00000
28 0.4991 0.00000
29 0.6789 0.00000
30 0.8296 0.00000
31 1.0180 0.00000
32 1.1719 0.00000
33 1.5394 0.00000
34 1.6820 0.00000
35 1.7693 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9478 2.00000
3 -23.6050 2.00000
4 -23.2868 2.00000
5 -14.1225 2.00000
6 -13.4072 2.00000
7 -12.4766 2.00000
8 -11.4900 2.00000
9 -10.4296 2.00000
10 -9.8589 2.00000
11 -9.4068 2.00000
12 -9.2872 2.00000
13 -8.7847 2.00000
14 -8.5959 2.00000
15 -8.4703 2.00000
16 -8.0294 2.00000
17 -7.8402 2.00000
18 -7.3810 2.00000
19 -7.1965 2.00000
20 -7.1177 2.00000
21 -6.7044 2.00000
22 -6.3795 2.00001
23 -6.1967 2.00200
24 -5.8837 2.04270
25 -5.8418 1.95684
26 -0.0537 0.00000
27 0.1857 0.00000
28 0.5652 0.00000
29 0.6805 0.00000
30 0.7262 0.00000
31 1.2011 0.00000
32 1.3538 0.00000
33 1.4644 0.00000
34 1.6329 0.00000
35 1.6771 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1939 2.00000
2 -23.9477 2.00000
3 -23.6051 2.00000
4 -23.2869 2.00000
5 -14.1221 2.00000
6 -13.4074 2.00000
7 -12.4776 2.00000
8 -11.4904 2.00000
9 -10.4230 2.00000
10 -9.8614 2.00000
11 -9.4120 2.00000
12 -9.2901 2.00000
13 -8.7830 2.00000
14 -8.5871 2.00000
15 -8.4719 2.00000
16 -8.0311 2.00000
17 -7.8446 2.00000
18 -7.3770 2.00000
19 -7.1996 2.00000
20 -7.1163 2.00000
21 -6.7052 2.00000
22 -6.3802 2.00001
23 -6.1986 2.00192
24 -5.8804 2.03837
25 -5.8428 1.95960
26 0.1635 0.00000
27 0.2949 0.00000
28 0.5082 0.00000
29 0.5860 0.00000
30 0.8414 0.00000
31 0.9883 0.00000
32 1.2274 0.00000
33 1.3624 0.00000
34 1.4532 0.00000
35 1.6762 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1939 2.00000
2 -23.9477 2.00000
3 -23.6051 2.00000
4 -23.2868 2.00000
5 -14.1221 2.00000
6 -13.4072 2.00000
7 -12.4779 2.00000
8 -11.4900 2.00000
9 -10.4247 2.00000
10 -9.8610 2.00000
11 -9.4127 2.00000
12 -9.2870 2.00000
13 -8.7833 2.00000
14 -8.5896 2.00000
15 -8.4716 2.00000
16 -8.0307 2.00000
17 -7.8442 2.00000
18 -7.3778 2.00000
19 -7.1999 2.00000
20 -7.1158 2.00000
21 -6.7040 2.00000
22 -6.3784 2.00001
23 -6.1994 2.00189
24 -5.8832 2.04212
25 -5.8385 1.94682
26 -0.0107 0.00000
27 0.3136 0.00000
28 0.5045 0.00000
29 0.6829 0.00000
30 0.8640 0.00000
31 0.9428 0.00000
32 1.2905 0.00000
33 1.4230 0.00000
34 1.5472 0.00000
35 1.6352 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1939 2.00000
2 -23.9478 2.00000
3 -23.6051 2.00000
4 -23.2868 2.00000
5 -14.1225 2.00000
6 -13.4072 2.00000
7 -12.4765 2.00000
8 -11.4904 2.00000
9 -10.4276 2.00000
10 -9.8598 2.00000
11 -9.4061 2.00000
12 -9.2906 2.00000
13 -8.7840 2.00000
14 -8.5933 2.00000
15 -8.4706 2.00000
16 -8.0302 2.00000
17 -7.8404 2.00000
18 -7.3799 2.00000
19 -7.1956 2.00000
20 -7.1184 2.00000
21 -6.7056 2.00000
22 -6.3808 2.00001
23 -6.1966 2.00201
24 -5.8794 2.03707
25 -5.8475 1.97281
26 0.0929 0.00000
27 0.2376 0.00000
28 0.5572 0.00000
29 0.6718 0.00000
30 0.9121 0.00000
31 0.9859 0.00000
32 1.2331 0.00000
33 1.3308 0.00000
34 1.5582 0.00000
35 1.6442 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1935 2.00000
2 -23.9474 2.00000
3 -23.6047 2.00000
4 -23.2865 2.00000
5 -14.1219 2.00000
6 -13.4072 2.00000
7 -12.4774 2.00000
8 -11.4900 2.00000
9 -10.4225 2.00000
10 -9.8614 2.00000
11 -9.4117 2.00000
12 -9.2900 2.00000
13 -8.7823 2.00000
14 -8.5866 2.00000
15 -8.4716 2.00000
16 -8.0313 2.00000
17 -7.8441 2.00000
18 -7.3762 2.00000
19 -7.1984 2.00000
20 -7.1160 2.00000
21 -6.7044 2.00000
22 -6.3794 2.00001
23 -6.1988 2.00191
24 -5.8786 2.03590
25 -5.8435 1.96161
26 0.1468 0.00000
27 0.3430 0.00000
28 0.5729 0.00000
29 0.5977 0.00000
30 0.9044 0.00000
31 1.0566 0.00000
32 1.1232 0.00000
33 1.3253 0.00000
34 1.5159 0.00000
35 1.5982 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 -16.754 -0.027 -0.016 0.004 0.034 0.020 -0.005
-16.754 20.557 0.034 0.020 -0.005 -0.043 -0.025 0.007
-0.027 0.034 -10.238 0.020 -0.054 12.644 -0.027 0.072
-0.016 0.020 0.020 -10.231 0.057 -0.027 12.635 -0.077
0.004 -0.005 -0.054 0.057 -10.335 0.072 -0.077 12.774
0.034 -0.043 12.644 -0.027 0.072 -15.534 0.036 -0.097
0.020 -0.025 -0.027 12.635 -0.077 0.036 -15.522 0.103
-0.005 0.007 0.072 -0.077 12.774 -0.097 0.103 -15.709
total augmentation occupancy for first ion, spin component: 1
3.027 0.583 0.094 0.054 -0.014 0.038 0.022 -0.006
0.583 0.140 0.086 0.051 -0.014 0.016 0.010 -0.003
0.094 0.086 2.282 -0.045 0.112 0.286 -0.028 0.074
0.054 0.051 -0.045 2.284 -0.114 -0.028 0.279 -0.078
-0.014 -0.014 0.112 -0.114 2.479 0.074 -0.079 0.419
0.038 0.016 0.286 -0.028 0.074 0.040 -0.008 0.021
0.022 0.010 -0.028 0.279 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.078 0.419 0.021 -0.022 0.079
------------------------ 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 303.86006 968.73095 -396.41224 -57.65648 -146.91474 -534.75779
Hartree 1043.38074 1367.39253 438.38484 -28.95663 -98.64925 -386.22362
E(xc) -204.38029 -203.37603 -204.50802 -0.13202 -0.12908 -0.31302
Local -1936.38029 -2877.39157 -636.84540 76.31373 240.23948 909.56762
n-local 15.99200 15.72540 16.31056 -0.46887 0.04791 0.45633
augment 7.96778 6.00644 8.14696 0.69739 0.22171 0.35856
Kinetic 758.95320 712.70120 764.16480 10.10614 5.18859 10.82395
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0737392 -2.6780236 -3.2254419 -0.0967489 0.0046184 -0.0879884
in kB -4.9246753 -4.2906687 -5.1677299 -0.1550090 0.0073995 -0.1409730
external PRESSURE = -4.7943579 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
-----------------------------------------------------------------------------------------------
-.462E+02 0.155E+03 0.586E+02 0.478E+02 -.166E+03 -.650E+02 -.176E+01 0.109E+02 0.645E+01 0.330E-03 -.592E-03 -.103E-03
-.472E+02 -.655E+02 0.622E+02 0.335E+02 0.648E+02 -.609E+02 0.138E+02 0.679E+00 -.127E+01 -.173E-03 -.347E-03 0.138E-03
0.651E+02 0.823E+02 -.160E+03 -.647E+02 -.901E+02 0.176E+03 -.442E+00 0.779E+01 -.157E+02 0.381E-04 -.466E-03 0.193E-03
0.754E+02 -.109E+03 0.950E+02 -.575E+02 0.879E+02 -.122E+03 -.179E+02 0.210E+02 0.267E+02 0.550E-03 -.562E-03 0.125E-03
0.819E+02 0.154E+03 0.901E+01 -.841E+02 -.157E+03 -.922E+01 0.227E+01 0.282E+01 0.226E+00 -.110E-04 -.211E-03 0.173E-03
-.155E+03 0.699E+02 0.407E+02 0.159E+03 -.710E+02 -.411E+02 -.363E+01 0.105E+01 0.372E+00 0.598E-04 0.414E-03 -.136E-03
0.615E+02 -.748E+02 -.152E+03 -.625E+02 0.769E+02 0.154E+03 0.103E+01 -.213E+01 -.249E+01 0.960E-04 -.434E-03 0.778E-04
-.482E+02 -.142E+03 0.463E+02 0.487E+02 0.145E+03 -.469E+02 -.518E+00 -.354E+01 0.516E+00 -.163E-03 -.478E-03 0.700E-04
0.176E+01 0.448E+02 -.247E+02 -.138E+01 -.474E+02 0.263E+02 -.396E+00 0.262E+01 -.171E+01 0.262E-04 -.607E-04 0.359E-05
0.384E+02 0.214E+02 0.316E+02 -.406E+02 -.217E+02 -.337E+02 0.227E+01 0.321E+00 0.215E+01 0.253E-04 -.476E-04 -.184E-05
-.264E+02 0.225E+02 0.417E+02 0.275E+02 -.237E+02 -.444E+02 -.103E+01 0.121E+01 0.275E+01 0.208E-04 -.104E-03 -.295E-05
-.419E+02 0.104E+02 -.276E+02 0.441E+02 -.106E+02 0.299E+02 -.215E+01 0.198E+00 -.231E+01 0.144E-04 -.409E-04 -.187E-04
0.412E+02 -.705E+01 -.312E+02 -.440E+02 0.711E+01 0.326E+02 0.283E+01 -.567E-01 -.138E+01 -.454E-04 -.564E-04 0.233E-04
-.202E+02 -.243E+02 -.415E+02 0.224E+02 0.256E+02 0.433E+02 -.216E+01 -.122E+01 -.192E+01 0.482E-04 0.259E-04 0.212E-04
0.171E+02 -.342E+02 0.186E+01 -.197E+02 0.358E+02 -.108E+01 0.262E+01 -.152E+01 -.794E+00 0.197E-04 0.107E-03 0.898E-05
-.127E+02 -.180E+02 0.400E+02 0.133E+02 0.185E+02 -.429E+02 -.649E+00 -.500E+00 0.298E+01 0.239E-05 0.797E-04 -.268E-04
-.318E+02 -.248E+02 -.150E+02 0.342E+02 0.258E+02 0.168E+02 -.234E+01 -.107E+01 -.170E+01 -.530E-04 0.352E-04 -.192E-04
0.522E+02 -.922E+02 0.114E+02 -.560E+02 0.995E+02 -.122E+02 0.380E+01 -.734E+01 0.659E+00 -.302E-04 0.188E-03 0.262E-04
-----------------------------------------------------------------------------------------------
0.436E+01 -.312E+02 -.135E+02 -.426E-13 0.711E-13 0.941E-13 -.434E+01 0.312E+02 0.135E+02 0.755E-03 -.255E-02 0.551E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67132 2.61945 4.91402 -0.090659 -0.059207 0.024124
5.57375 5.04913 4.27415 0.061243 -0.032837 -0.008755
2.83706 3.48261 6.73306 -0.011823 0.044529 -0.033192
2.36308 5.79445 5.52505 -0.026319 0.000615 0.098560
3.25590 2.30246 5.67767 0.068045 -0.084430 0.019724
5.98950 3.48284 4.47562 -0.111657 0.001500 -0.002930
2.40465 5.04009 7.00041 0.072835 -0.048379 0.065440
5.81887 6.65032 4.00952 -0.031246 0.103183 -0.054100
3.43913 1.05761 6.47965 -0.017755 0.048362 -0.065129
2.18065 2.14425 4.65548 0.063227 0.006562 0.003732
6.48040 2.91891 3.18836 0.023976 0.015514 0.020914
7.00695 3.38899 5.55793 0.049915 -0.020069 0.002835
1.06623 5.07626 7.65107 -0.060301 -0.002668 0.005748
3.43063 5.63180 7.90741 -0.005653 0.038472 -0.051423
4.58079 7.38705 4.38141 -0.006137 0.023237 -0.012739
6.13449 6.88884 2.56901 -0.012030 -0.021171 0.002621
6.95516 7.15825 4.83233 0.042832 -0.032515 0.042986
1.91231 6.65187 5.47843 -0.008493 0.019300 -0.058418
-----------------------------------------------------------------------------------
total drift: 0.018383 0.005034 -0.014604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3370897259 eV
energy without entropy= -90.3618402360 energy(sigma->0) = -90.34533990
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.221
2 1.231 2.985 0.004 4.220
3 1.234 2.981 0.005 4.220
4 1.245 2.945 0.011 4.201
5 0.669 0.953 0.310 1.932
6 0.668 0.959 0.315 1.942
7 0.674 0.961 0.301 1.936
8 0.686 0.980 0.207 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 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 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.16 26.08
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.166
User time (sec): 158.358
System time (sec): 0.808
Elapsed time (sec): 159.284
Maximum memory used (kb): 888528.
Average memory used (kb): N/A
Minor page faults: 171098
Major page faults: 0
Voluntary context switches: 2799