./iterations/neb0_image06_iter138_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:55:13
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 0.471 0.230 0.486- 5 1.64 6 1.65
2 0.573 0.479 0.431- 8 1.62 6 1.63
3 0.314 0.353 0.671- 7 1.64 5 1.66
4 0.337 0.568 0.512- 7 1.66 8 1.72
5 0.330 0.223 0.570- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.604 0.320 0.450- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.287 0.514 0.662- 13 1.50 14 1.50 3 1.64 4 1.66
8 0.488 0.616 0.447- 17 1.49 16 1.49 2 1.62 4 1.72
9 0.332 0.105 0.659- 5 1.48
10 0.217 0.220 0.473- 5 1.49
11 0.659 0.268 0.322- 6 1.48
12 0.703 0.314 0.561- 6 1.49
13 0.141 0.536 0.688- 7 1.50
14 0.368 0.586 0.764- 7 1.50
15 0.393 0.808 0.491-
16 0.476 0.671 0.309- 8 1.49
17 0.587 0.697 0.523- 8 1.49
18 0.331 0.765 0.511-
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)
0.471006330 0.229822780 0.486146750
0.572598070 0.478770630 0.430701730
0.313960600 0.353203290 0.671165280
0.336823090 0.568029770 0.512286560
0.330070860 0.222597120 0.569880080
0.604017920 0.319957290 0.449934980
0.286547780 0.514261210 0.661622150
0.488453120 0.616386720 0.447361860
0.331543850 0.104853720 0.659339750
0.217227070 0.219622920 0.472737880
0.658558240 0.267770800 0.322463910
0.703485650 0.313698200 0.560523190
0.140883840 0.536203170 0.688020710
0.368396040 0.585905150 0.764439150
0.392530640 0.808110120 0.491401800
0.475760920 0.671216450 0.309116100
0.587092950 0.697294140 0.523388930
0.331129050 0.764814380 0.510527180
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)
0.47100633 0.22982278 0.48614675
0.57259807 0.47877063 0.43070173
0.31396060 0.35320329 0.67116528
0.33682309 0.56802977 0.51228656
0.33007086 0.22259712 0.56988008
0.60401792 0.31995729 0.44993498
0.28654778 0.51426121 0.66162215
0.48845312 0.61638672 0.44736186
0.33154385 0.10485372 0.65933975
0.21722707 0.21962292 0.47273788
0.65855824 0.26777080 0.32246391
0.70348565 0.31369820 0.56052319
0.14088384 0.53620317 0.68802071
0.36839604 0.58590515 0.76443915
0.39253064 0.80811012 0.49140180
0.47576092 0.67121645 0.30911610
0.58709295 0.69729414 0.52338893
0.33112905 0.76481438 0.51052718
position of ions in cartesian coordinates (Angst):
4.71006330 2.29822780 4.86146750
5.72598070 4.78770630 4.30701730
3.13960600 3.53203290 6.71165280
3.36823090 5.68029770 5.12286560
3.30070860 2.22597120 5.69880080
6.04017920 3.19957290 4.49934980
2.86547780 5.14261210 6.61622150
4.88453120 6.16386720 4.47361860
3.31543850 1.04853720 6.59339750
2.17227070 2.19622920 4.72737880
6.58558240 2.67770800 3.22463910
7.03485650 3.13698200 5.60523190
1.40883840 5.36203170 6.88020710
3.68396040 5.85905150 7.64439150
3.92530640 8.08110120 4.91401800
4.75760920 6.71216450 3.09116100
5.87092950 6.97294140 5.23388930
3.31129050 7.64814380 5.10527180
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3710435E+03 (-0.1434031E+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 = 1138.42339506
-Hartree energ DENC = -2930.25365699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47833785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01622814
eigenvalues EBANDS = -270.31314028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.04352549 eV
energy without entropy = 371.05975363 energy(sigma->0) = 371.04893487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3675124E+03 (-0.3552971E+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 = 1138.42339506
-Hartree energ DENC = -2930.25365699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47833785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00182839
eigenvalues EBANDS = -637.84355392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53116838 eV
energy without entropy = 3.52933999 energy(sigma->0) = 3.53055892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9945993E+02 (-0.9913283E+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 = 1138.42339506
-Hartree energ DENC = -2930.25365699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47833785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01922387
eigenvalues EBANDS = -737.32087796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.92876018 eV
energy without entropy = -95.94798405 energy(sigma->0) = -95.93516814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4387570E+01 (-0.4374804E+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 = 1138.42339506
-Hartree energ DENC = -2930.25365699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47833785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02517616
eigenvalues EBANDS = -741.71440056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31633050 eV
energy without entropy = -100.34150665 energy(sigma->0) = -100.32472255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8715270E-01 (-0.8711585E-01)
number of electron 50.0000072 magnetization
augmentation part 2.6883445 magnetization
Broyden mixing:
rms(total) = 0.22490E+01 rms(broyden)= 0.22481E+01
rms(prec ) = 0.27500E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -2930.25365699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47833785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02489619
eigenvalues EBANDS = -741.80127329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40348320 eV
energy without entropy = -100.42837939 energy(sigma->0) = -100.41178193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8509405E+01 (-0.3055299E+01)
number of electron 50.0000062 magnetization
augmentation part 2.1202312 magnetization
Broyden mixing:
rms(total) = 0.11761E+01 rms(broyden)= 0.11757E+01
rms(prec ) = 0.13067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
1.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3031.70374699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.17831695
PAW double counting = 3132.47407356 -3070.83762465
entropy T*S EENTRO = 0.02152369
eigenvalues EBANDS = -637.08516692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.89407812 eV
energy without entropy = -91.91560181 energy(sigma->0) = -91.90125268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8148622E+00 (-0.1709721E+00)
number of electron 50.0000061 magnetization
augmentation part 2.0322739 magnetization
Broyden mixing:
rms(total) = 0.48111E+00 rms(broyden)= 0.48104E+00
rms(prec ) = 0.58623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
1.1224 1.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3058.11555961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26629957
PAW double counting = 4805.09595595 -4743.57208543
entropy T*S EENTRO = 0.01828739
eigenvalues EBANDS = -611.83066005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07921592 eV
energy without entropy = -91.09750331 energy(sigma->0) = -91.08531172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3778090E+00 (-0.5449068E-01)
number of electron 50.0000061 magnetization
augmentation part 2.0548368 magnetization
Broyden mixing:
rms(total) = 0.16585E+00 rms(broyden)= 0.16584E+00
rms(prec ) = 0.22728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.1870 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3073.73972270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50942244
PAW double counting = 5542.86196396 -5481.33700715
entropy T*S EENTRO = 0.01502705
eigenvalues EBANDS = -597.06963675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70140690 eV
energy without entropy = -90.71643395 energy(sigma->0) = -90.70641591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8955862E-01 (-0.1307118E-01)
number of electron 50.0000061 magnetization
augmentation part 2.0554499 magnetization
Broyden mixing:
rms(total) = 0.42405E-01 rms(broyden)= 0.42382E-01
rms(prec ) = 0.86898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
2.3812 1.0878 1.0878 1.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3090.17341280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52235406
PAW double counting = 5838.68880055 -5777.22042530
entropy T*S EENTRO = 0.01331986
eigenvalues EBANDS = -581.50103090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61184828 eV
energy without entropy = -90.62516814 energy(sigma->0) = -90.61628823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9900532E-02 (-0.3723087E-02)
number of electron 50.0000061 magnetization
augmentation part 2.0469427 magnetization
Broyden mixing:
rms(total) = 0.28702E-01 rms(broyden)= 0.28691E-01
rms(prec ) = 0.54389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6378
2.4783 2.4783 0.9482 1.1422 1.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3099.03379632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86907149
PAW double counting = 5852.90310691 -5791.44418386
entropy T*S EENTRO = 0.01265636
eigenvalues EBANDS = -572.96734858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60194775 eV
energy without entropy = -90.61460411 energy(sigma->0) = -90.60616653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3793281E-02 (-0.9394868E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0522720 magnetization
Broyden mixing:
rms(total) = 0.14192E-01 rms(broyden)= 0.14184E-01
rms(prec ) = 0.30448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
2.6499 2.1421 0.9866 1.3046 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3101.69499217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84034443
PAW double counting = 5775.55123323 -5714.05184284
entropy T*S EENTRO = 0.01249211
eigenvalues EBANDS = -570.32152203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60574103 eV
energy without entropy = -90.61823314 energy(sigma->0) = -90.60990506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2280583E-02 (-0.1825538E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0510834 magnetization
Broyden mixing:
rms(total) = 0.91795E-02 rms(broyden)= 0.91785E-02
rms(prec ) = 0.20766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
3.3518 2.6317 1.7981 0.9960 1.0842 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3104.02218014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92306169
PAW double counting = 5792.90914085 -5731.41031159
entropy T*S EENTRO = 0.01238043
eigenvalues EBANDS = -568.07865912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60802161 eV
energy without entropy = -90.62040204 energy(sigma->0) = -90.61214842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4380224E-02 (-0.1746432E-03)
number of electron 50.0000061 magnetization
augmentation part 2.0519115 magnetization
Broyden mixing:
rms(total) = 0.70492E-02 rms(broyden)= 0.70473E-02
rms(prec ) = 0.11966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
3.6038 2.3591 2.3591 0.9407 1.1206 1.1206 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3105.83588054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92528006
PAW double counting = 5781.54370254 -5720.03370502
entropy T*S EENTRO = 0.01226845
eigenvalues EBANDS = -566.28261359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61240184 eV
energy without entropy = -90.62467029 energy(sigma->0) = -90.61649132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2350276E-02 (-0.6065443E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0504714 magnetization
Broyden mixing:
rms(total) = 0.27667E-02 rms(broyden)= 0.27639E-02
rms(prec ) = 0.65875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8489
5.0363 2.6407 2.3319 0.9115 1.0783 1.1662 1.1662 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3106.72844628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95444015
PAW double counting = 5793.66152677 -5732.15674971
entropy T*S EENTRO = 0.01229091
eigenvalues EBANDS = -565.41636021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61475211 eV
energy without entropy = -90.62704302 energy(sigma->0) = -90.61884908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2829598E-02 (-0.4064408E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0498363 magnetization
Broyden mixing:
rms(total) = 0.32596E-02 rms(broyden)= 0.32581E-02
rms(prec ) = 0.48660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8829
5.7745 2.7253 2.3294 1.8108 0.9371 0.9371 1.0880 1.0880 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3107.07860774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95217580
PAW double counting = 5795.12712262 -5733.62354995
entropy T*S EENTRO = 0.01232763
eigenvalues EBANDS = -565.06559631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61758171 eV
energy without entropy = -90.62990934 energy(sigma->0) = -90.62169092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1284912E-02 (-0.1151236E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0502742 magnetization
Broyden mixing:
rms(total) = 0.14432E-02 rms(broyden)= 0.14429E-02
rms(prec ) = 0.24988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
6.6737 3.1807 2.5568 1.9827 1.1371 1.1371 1.2955 1.1254 1.1254 0.9210
0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3107.07713097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94530820
PAW double counting = 5792.54666955 -5731.04245770
entropy T*S EENTRO = 0.01231118
eigenvalues EBANDS = -565.06211313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61886662 eV
energy without entropy = -90.63117780 energy(sigma->0) = -90.62297035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.8796426E-03 (-0.1448536E-04)
number of electron 50.0000061 magnetization
augmentation part 2.0507128 magnetization
Broyden mixing:
rms(total) = 0.14768E-02 rms(broyden)= 0.14757E-02
rms(prec ) = 0.19631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0079
7.1980 3.5200 2.5971 2.0540 1.5200 1.0657 1.0657 1.1221 1.1221 0.9318
0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3107.01408082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93987611
PAW double counting = 5791.50184235 -5729.99674853
entropy T*S EENTRO = 0.01230546
eigenvalues EBANDS = -565.12148708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61974626 eV
energy without entropy = -90.63205172 energy(sigma->0) = -90.62384808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1965998E-03 (-0.2122613E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0506964 magnetization
Broyden mixing:
rms(total) = 0.95980E-03 rms(broyden)= 0.95966E-03
rms(prec ) = 0.12268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9730
7.3554 3.6560 2.5555 2.2500 1.5380 1.1265 1.1265 1.0767 1.0767 1.0620
1.0620 0.8974 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3106.99146577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93892882
PAW double counting = 5790.96326640 -5729.45801464
entropy T*S EENTRO = 0.01232573
eigenvalues EBANDS = -565.14352966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61994286 eV
energy without entropy = -90.63226860 energy(sigma->0) = -90.62405144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.9483667E-04 (-0.3805320E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0505731 magnetization
Broyden mixing:
rms(total) = 0.84811E-03 rms(broyden)= 0.84732E-03
rms(prec ) = 0.10938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
7.4806 4.0534 2.4712 2.4712 1.6835 1.0838 1.0838 1.1545 1.1545 1.0845
1.0845 0.9052 0.9895 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3106.97520885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93829327
PAW double counting = 5790.96364777 -5729.45832733
entropy T*S EENTRO = 0.01233337
eigenvalues EBANDS = -565.15932218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62003770 eV
energy without entropy = -90.63237107 energy(sigma->0) = -90.62414882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4334979E-04 (-0.1083291E-05)
number of electron 50.0000061 magnetization
augmentation part 2.0505657 magnetization
Broyden mixing:
rms(total) = 0.27179E-03 rms(broyden)= 0.27134E-03
rms(prec ) = 0.38263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
7.7025 4.4900 2.7544 2.5768 1.8816 1.1531 1.1531 1.1343 1.1343 1.1684
0.9816 0.9302 0.9302 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3106.96712057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93801827
PAW double counting = 5791.22015538 -5729.71489968
entropy T*S EENTRO = 0.01231747
eigenvalues EBANDS = -565.16709817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62008105 eV
energy without entropy = -90.63239852 energy(sigma->0) = -90.62418687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.3336695E-04 (-0.5447048E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0505201 magnetization
Broyden mixing:
rms(total) = 0.14817E-03 rms(broyden)= 0.14804E-03
rms(prec ) = 0.20388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0013
7.8283 4.7987 2.8952 2.5800 1.8044 1.8044 0.9915 0.9915 1.1646 1.1646
1.1197 1.1197 0.9610 0.9610 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3106.97774226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93888967
PAW double counting = 5791.48533519 -5729.98011985
entropy T*S EENTRO = 0.01232229
eigenvalues EBANDS = -565.15734572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62011442 eV
energy without entropy = -90.63243671 energy(sigma->0) = -90.62422185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1255365E-04 (-0.2031810E-06)
number of electron 50.0000061 magnetization
augmentation part 2.0504895 magnetization
Broyden mixing:
rms(total) = 0.13348E-03 rms(broyden)= 0.13341E-03
rms(prec ) = 0.16943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
7.9440 4.9726 3.0068 2.5813 2.2876 1.9114 0.9862 0.9862 1.1550 1.1550
1.1412 1.1412 1.0386 1.0386 0.9201 0.9201 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3106.98211332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93912781
PAW double counting = 5791.55015296 -5730.04500919
entropy T*S EENTRO = 0.01232191
eigenvalues EBANDS = -565.15315339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62012697 eV
energy without entropy = -90.63244888 energy(sigma->0) = -90.62423427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3781257E-05 (-0.5795262E-07)
number of electron 50.0000061 magnetization
augmentation part 2.0504895 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.42339506
-Hartree energ DENC = -3106.98147222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93903253
PAW double counting = 5791.48833453 -5729.98318122
entropy T*S EENTRO = 0.01232121
eigenvalues EBANDS = -565.15371183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62013075 eV
energy without entropy = -90.63245196 energy(sigma->0) = -90.62423782
--------------------------------------------------------------------------------------------------------
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 -79.7094 2 -79.5485 3 -79.6575 4 -79.6219 5 -93.1555
6 -93.0229 7 -93.1804 8 -93.2649 9 -39.7184 10 -39.7122
11 -39.5744 12 -39.4897 13 -39.7903 14 -39.6614 15 -40.9029
16 -39.6815 17 -39.7715 18 -41.1313
E-fermi : -5.6101 XC(G=0): -2.5627 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2554 2.00000
2 -23.7317 2.00000
3 -23.6929 2.00000
4 -23.1329 2.00000
5 -14.2193 2.00000
6 -13.1148 2.00000
7 -12.8987 2.00000
8 -11.2348 2.00000
9 -10.7728 2.00000
10 -9.7643 2.00000
11 -9.5637 2.00000
12 -9.2608 2.00000
13 -9.2415 2.00000
14 -8.7226 2.00000
15 -8.6370 2.00000
16 -8.3769 2.00000
17 -8.1157 2.00000
18 -7.5815 2.00000
19 -7.4974 2.00000
20 -7.1149 2.00000
21 -7.0044 2.00000
22 -6.4611 2.00000
23 -6.2728 2.00003
24 -6.1187 2.00191
25 -5.7758 1.99393
26 0.0921 0.00000
27 0.1485 0.00000
28 0.3687 0.00000
29 0.6179 0.00000
30 0.9028 0.00000
31 1.3257 0.00000
32 1.3949 0.00000
33 1.4411 0.00000
34 1.6330 0.00000
35 1.6744 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.7321 2.00000
3 -23.6935 2.00000
4 -23.1335 2.00000
5 -14.2195 2.00000
6 -13.1151 2.00000
7 -12.8992 2.00000
8 -11.2351 2.00000
9 -10.7729 2.00000
10 -9.7626 2.00000
11 -9.5654 2.00000
12 -9.2629 2.00000
13 -9.2423 2.00000
14 -8.7231 2.00000
15 -8.6361 2.00000
16 -8.3772 2.00000
17 -8.1162 2.00000
18 -7.5823 2.00000
19 -7.4988 2.00000
20 -7.1155 2.00000
21 -7.0058 2.00000
22 -6.4623 2.00000
23 -6.2734 2.00003
24 -6.1187 2.00191
25 -5.7788 2.00077
26 0.1385 0.00000
27 0.2432 0.00000
28 0.4065 0.00000
29 0.7040 0.00000
30 0.8329 0.00000
31 1.0354 0.00000
32 1.3287 0.00000
33 1.4616 0.00000
34 1.6036 0.00000
35 1.7431 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.7321 2.00000
3 -23.6934 2.00000
4 -23.1335 2.00000
5 -14.2176 2.00000
6 -13.1187 2.00000
7 -12.9021 2.00000
8 -11.2204 2.00000
9 -10.7659 2.00000
10 -9.8071 2.00000
11 -9.5611 2.00000
12 -9.2694 2.00000
13 -9.2429 2.00000
14 -8.7057 2.00000
15 -8.6328 2.00000
16 -8.3405 2.00000
17 -8.1399 2.00000
18 -7.5778 2.00000
19 -7.4959 2.00000
20 -7.1076 2.00000
21 -7.0033 2.00000
22 -6.4840 2.00000
23 -6.2756 2.00003
24 -6.1215 2.00179
25 -5.7762 1.99487
26 0.1922 0.00000
27 0.2497 0.00000
28 0.3887 0.00000
29 0.5720 0.00000
30 0.9208 0.00000
31 1.1814 0.00000
32 1.2837 0.00000
33 1.5128 0.00000
34 1.6896 0.00000
35 1.7303 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.7321 2.00000
3 -23.6935 2.00000
4 -23.1334 2.00000
5 -14.2195 2.00000
6 -13.1150 2.00000
7 -12.8991 2.00000
8 -11.2352 2.00000
9 -10.7732 2.00000
10 -9.7646 2.00000
11 -9.5645 2.00000
12 -9.2614 2.00000
13 -9.2422 2.00000
14 -8.7223 2.00000
15 -8.6376 2.00000
16 -8.3774 2.00000
17 -8.1165 2.00000
18 -7.5822 2.00000
19 -7.4979 2.00000
20 -7.1158 2.00000
21 -7.0041 2.00000
22 -6.4622 2.00000
23 -6.2746 2.00003
24 -6.1192 2.00188
25 -5.7771 1.99681
26 0.1236 0.00000
27 0.1824 0.00000
28 0.5198 0.00000
29 0.6230 0.00000
30 0.7967 0.00000
31 0.9215 0.00000
32 1.2987 0.00000
33 1.5197 0.00000
34 1.7649 0.00000
35 1.8705 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.7321 2.00000
3 -23.6934 2.00000
4 -23.1335 2.00000
5 -14.2176 2.00000
6 -13.1186 2.00000
7 -12.9022 2.00000
8 -11.2202 2.00000
9 -10.7655 2.00000
10 -9.8049 2.00000
11 -9.5623 2.00000
12 -9.2706 2.00000
13 -9.2438 2.00000
14 -8.7056 2.00000
15 -8.6316 2.00000
16 -8.3401 2.00000
17 -8.1400 2.00000
18 -7.5777 2.00000
19 -7.4965 2.00000
20 -7.1075 2.00000
21 -7.0041 2.00000
22 -6.4841 2.00000
23 -6.2753 2.00003
24 -6.1211 2.00181
25 -5.7786 2.00032
26 0.2132 0.00000
27 0.3767 0.00000
28 0.5141 0.00000
29 0.6020 0.00000
30 0.8976 0.00000
31 0.9566 0.00000
32 1.3068 0.00000
33 1.4004 0.00000
34 1.5374 0.00000
35 1.6715 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.7321 2.00000
3 -23.6934 2.00000
4 -23.1334 2.00000
5 -14.2176 2.00000
6 -13.1186 2.00000
7 -12.9021 2.00000
8 -11.2203 2.00000
9 -10.7659 2.00000
10 -9.8068 2.00000
11 -9.5614 2.00000
12 -9.2693 2.00000
13 -9.2433 2.00000
14 -8.7049 2.00000
15 -8.6329 2.00000
16 -8.3404 2.00000
17 -8.1402 2.00000
18 -7.5778 2.00000
19 -7.4958 2.00000
20 -7.1076 2.00000
21 -7.0026 2.00000
22 -6.4842 2.00000
23 -6.2765 2.00003
24 -6.1211 2.00180
25 -5.7769 1.99649
26 0.1759 0.00000
27 0.3083 0.00000
28 0.4414 0.00000
29 0.6571 0.00000
30 0.9195 0.00000
31 1.0800 0.00000
32 1.2304 0.00000
33 1.4047 0.00000
34 1.5873 0.00000
35 1.6544 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2558 2.00000
2 -23.7320 2.00000
3 -23.6935 2.00000
4 -23.1335 2.00000
5 -14.2196 2.00000
6 -13.1151 2.00000
7 -12.8992 2.00000
8 -11.2351 2.00000
9 -10.7728 2.00000
10 -9.7625 2.00000
11 -9.5655 2.00000
12 -9.2630 2.00000
13 -9.2428 2.00000
14 -8.7222 2.00000
15 -8.6361 2.00000
16 -8.3772 2.00000
17 -8.1164 2.00000
18 -7.5824 2.00000
19 -7.4986 2.00000
20 -7.1155 2.00000
21 -7.0051 2.00000
22 -6.4622 2.00000
23 -6.2743 2.00003
24 -6.1184 2.00192
25 -5.7792 2.00150
26 0.1146 0.00000
27 0.2450 0.00000
28 0.5470 0.00000
29 0.8336 0.00000
30 0.8683 0.00000
31 0.9586 0.00000
32 1.2067 0.00000
33 1.3364 0.00000
34 1.5031 0.00000
35 1.6428 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2554 2.00000
2 -23.7317 2.00000
3 -23.6930 2.00000
4 -23.1331 2.00000
5 -14.2175 2.00000
6 -13.1184 2.00000
7 -12.9020 2.00000
8 -11.2199 2.00000
9 -10.7651 2.00000
10 -9.8046 2.00000
11 -9.5622 2.00000
12 -9.2702 2.00000
13 -9.2440 2.00000
14 -8.7045 2.00000
15 -8.6313 2.00000
16 -8.3398 2.00000
17 -8.1398 2.00000
18 -7.5772 2.00000
19 -7.4958 2.00000
20 -7.1068 2.00000
21 -7.0030 2.00000
22 -6.4835 2.00000
23 -6.2757 2.00003
24 -6.1201 2.00185
25 -5.7786 2.00022
26 0.1777 0.00000
27 0.3717 0.00000
28 0.5778 0.00000
29 0.6968 0.00000
30 0.9610 0.00000
31 1.1001 0.00000
32 1.2144 0.00000
33 1.3405 0.00000
34 1.5113 0.00000
35 1.6624 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
13.683 -16.766 -0.039 -0.024 0.005 0.049 0.030 -0.006
-16.766 20.573 0.050 0.030 -0.006 -0.062 -0.038 0.008
-0.039 0.050 -10.256 0.012 -0.044 12.670 -0.016 0.058
-0.024 0.030 0.012 -10.250 0.057 -0.016 12.662 -0.076
0.005 -0.006 -0.044 0.057 -10.352 0.058 -0.076 12.799
0.049 -0.062 12.670 -0.016 0.058 -15.572 0.022 -0.079
0.030 -0.038 -0.016 12.662 -0.076 0.022 -15.561 0.102
-0.006 0.008 0.058 -0.076 12.799 -0.079 0.102 -15.745
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.136 0.080 -0.018 0.055 0.032 -0.007
0.573 0.140 0.127 0.076 -0.016 0.025 0.015 -0.003
0.136 0.127 2.265 -0.028 0.085 0.283 -0.017 0.060
0.080 0.076 -0.028 2.282 -0.111 -0.017 0.280 -0.078
-0.018 -0.016 0.085 -0.111 2.468 0.060 -0.078 0.416
0.055 0.025 0.283 -0.017 0.060 0.040 -0.005 0.017
0.032 0.015 -0.017 0.280 -0.078 -0.005 0.040 -0.022
-0.007 -0.003 0.060 -0.078 0.416 0.017 -0.022 0.078
------------------------ 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 272.11034 1255.66547 -389.35456 -66.14191 -95.89048 -672.94454
Hartree 945.64364 1688.61200 472.72088 -52.82228 -69.60945 -444.78809
E(xc) -204.39095 -203.83207 -204.95889 -0.04314 -0.04197 -0.60247
Local -1792.36181 -3502.87234 -676.39329 119.82598 163.16106 1097.24575
n-local 14.93882 14.63734 15.05550 0.94081 -0.10628 0.54909
augment 7.38274 6.90525 7.97125 -0.16379 0.07065 0.63889
Kinetic 743.62933 734.61613 763.47488 -4.53237 2.73275 21.32350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5148226 1.2648393 -3.9511924 -2.9367144 0.3162781 1.4221298
in kB -8.8357238 2.0264968 -6.3305109 -4.7051372 0.5067337 2.2785041
external PRESSURE = -4.3799126 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.190E+03 0.728E+02 0.445E+02 -.206E+03 -.824E+02 -.202E+01 0.160E+02 0.965E+01 -.911E-05 -.350E-03 -.129E-03
-.169E+03 -.555E+02 0.105E+03 0.180E+03 0.598E+02 -.112E+03 -.114E+02 -.510E+01 0.687E+01 -.147E-03 0.191E-03 -.735E-04
0.800E+02 0.709E+02 -.201E+03 -.776E+02 -.786E+02 0.222E+03 -.238E+01 0.727E+01 -.208E+02 -.199E-03 0.610E-04 0.279E-04
0.142E+03 -.111E+03 0.753E+02 -.157E+03 0.112E+03 -.925E+02 0.161E+02 -.560E+00 0.172E+02 -.624E-05 0.307E-03 -.121E-03
0.111E+03 0.148E+03 -.785E+01 -.113E+03 -.151E+03 0.796E+01 0.231E+01 0.282E+01 0.186E+00 0.772E-04 -.118E-03 -.105E-03
-.165E+03 0.816E+02 0.423E+02 0.169E+03 -.821E+02 -.426E+02 -.369E+01 0.417E+00 0.408E+00 -.113E-03 -.103E-03 -.348E-04
0.103E+03 -.967E+02 -.137E+03 -.103E+03 0.978E+02 0.140E+03 0.448E+00 -.931E+00 -.280E+01 0.392E-04 0.210E-03 -.182E-03
-.470E+02 -.164E+03 0.587E+02 0.531E+02 0.165E+03 -.618E+02 -.678E+01 -.111E+01 0.292E+01 -.288E-03 0.196E-05 0.730E-04
0.897E+01 0.423E+02 -.293E+02 -.892E+01 -.451E+02 0.312E+02 -.320E-01 0.256E+01 -.199E+01 -.512E-05 -.278E-04 -.149E-04
0.440E+02 0.180E+02 0.288E+02 -.464E+02 -.181E+02 -.309E+02 0.240E+01 0.642E-01 0.207E+01 0.140E-04 -.115E-04 0.829E-05
-.299E+02 0.219E+02 0.423E+02 0.311E+02 -.231E+02 -.452E+02 -.119E+01 0.112E+01 0.278E+01 0.506E-05 -.228E-04 -.143E-04
-.450E+02 0.109E+02 -.288E+02 0.471E+02 -.112E+02 0.312E+02 -.212E+01 0.790E-01 -.233E+01 0.869E-05 -.930E-05 -.672E-05
0.485E+02 -.146E+02 -.195E+02 -.514E+02 0.152E+02 0.199E+02 0.305E+01 -.417E+00 -.623E+00 0.247E-04 0.645E-05 0.140E-04
-.123E+02 -.276E+02 -.469E+02 0.140E+02 0.290E+02 0.491E+02 -.170E+01 -.150E+01 -.214E+01 -.181E-04 0.276E-04 0.198E-05
-.938E+01 -.393E+02 0.654E+01 0.124E+02 0.426E+02 -.745E+01 -.361E+01 -.287E+01 0.110E+01 -.152E-04 -.164E-04 0.992E-05
-.158E+01 -.277E+02 0.483E+02 0.103E+01 0.289E+02 -.510E+02 0.165E+00 -.112E+01 0.296E+01 -.433E-05 0.254E-04 0.114E-04
-.368E+02 -.366E+02 -.174E+02 0.386E+02 0.385E+02 0.194E+02 -.225E+01 -.165E+01 -.153E+01 -.569E-04 0.131E-04 -.224E-04
0.302E+02 -.281E+02 -.392E+01 -.337E+02 0.263E+02 0.490E+01 0.396E+01 0.259E+01 -.123E+01 0.176E-04 -.374E-04 0.110E-04
-----------------------------------------------------------------------------------------------
0.873E+01 -.177E+02 -.126E+02 0.355E-13 -.604E-13 -.258E-13 -.873E+01 0.177E+02 0.126E+02 -.675E-03 0.147E-03 -.546E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71006 2.29823 4.86147 0.037797 0.098938 -0.001556
5.72598 4.78771 4.30702 0.162370 -0.805219 -0.209859
3.13961 3.53203 6.71165 0.049311 -0.430621 -0.144177
3.36823 5.68030 5.12287 0.765326 0.087789 -0.010046
3.30071 2.22597 5.69880 -0.013960 0.326972 0.300079
6.04018 3.19957 4.49935 0.196726 -0.026071 0.044216
2.86548 5.14261 6.61622 0.256848 0.197762 -0.068442
4.88453 6.16387 4.47362 -0.651599 -0.502099 -0.134887
3.31544 1.04854 6.59340 0.017688 -0.165373 -0.028618
2.17227 2.19623 4.72738 0.020405 -0.013947 -0.000606
6.58558 2.67771 3.22464 0.019380 -0.075526 -0.052547
7.03486 3.13698 5.60523 -0.016713 -0.204007 0.045535
1.40884 5.36203 6.88021 0.138608 0.124614 -0.309774
3.68396 5.85905 7.64439 -0.054530 -0.120789 -0.001328
3.92531 8.08110 4.91402 -0.586640 0.363939 0.186311
4.75761 6.71216 3.09116 -0.390184 0.058459 0.226482
5.87093 6.97294 5.23389 -0.438578 0.273469 0.411506
3.31129 7.64814 5.10527 0.487743 0.811711 -0.252290
-----------------------------------------------------------------------------------
total drift: -0.001045 -0.014603 -0.001410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6201307521 eV
energy without entropy= -90.6324519648 energy(sigma->0) = -90.62423782
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.214
2 1.234 2.995 0.005 4.234
3 1.239 2.966 0.005 4.210
4 1.241 2.936 0.005 4.183
5 0.673 0.953 0.300 1.926
6 0.671 0.959 0.313 1.943
7 0.673 0.953 0.299 1.925
8 0.672 0.931 0.292 1.896
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.150 0.001 0.000 0.152
--------------------------------------------------
tot 9.16 15.68 1.22 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.100
User time (sec): 158.268
System time (sec): 0.832
Elapsed time (sec): 159.308
Maximum memory used (kb): 888160.
Average memory used (kb): N/A
Minor page faults: 177645
Major page faults: 0
Voluntary context switches: 2881