./iterations/neb0_image05_iter276_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 09:23:08
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 0.470 0.272 0.492- 5 1.63 6 1.65
2 0.607 0.505 0.527- 8 1.64 6 1.64
3 0.249 0.365 0.623- 7 1.64 5 1.64
4 0.173 0.605 0.520- 18 0.96 7 1.65
5 0.325 0.236 0.557- 9 1.48 10 1.48 1 1.63 3 1.64
6 0.615 0.349 0.475- 12 1.48 11 1.50 2 1.64 1 1.65
7 0.234 0.526 0.651- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.580 0.654 0.464- 17 1.47 16 1.49 15 1.49 2 1.64
9 0.343 0.140 0.668- 5 1.48
10 0.243 0.178 0.447- 5 1.48
11 0.646 0.349 0.328- 6 1.50
12 0.715 0.279 0.558- 6 1.48
13 0.128 0.548 0.753- 7 1.48
14 0.365 0.573 0.705- 7 1.49
15 0.541 0.749 0.573- 8 1.49
16 0.470 0.649 0.363- 8 1.49
17 0.700 0.702 0.395- 8 1.47
18 0.205 0.594 0.430- 4 0.96
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)
0.470016260 0.271703150 0.491765280
0.607089210 0.504634440 0.526717550
0.249017250 0.365201360 0.623302400
0.173073670 0.605218660 0.520428140
0.324665490 0.236029990 0.557080590
0.614747950 0.348842510 0.475109810
0.234480390 0.525656610 0.651394110
0.579710590 0.653948910 0.464385460
0.342955990 0.140354100 0.668399240
0.243195950 0.178323080 0.447323510
0.645892320 0.348887110 0.328121510
0.714720270 0.278824800 0.558358300
0.128478390 0.547991630 0.752697060
0.365477410 0.573410250 0.704846050
0.540766210 0.748675220 0.573287430
0.470401000 0.648587020 0.362892270
0.700313320 0.701875920 0.394847820
0.205084400 0.594353390 0.430101690
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)
0.47001626 0.27170315 0.49176528
0.60708921 0.50463444 0.52671755
0.24901725 0.36520136 0.62330240
0.17307367 0.60521866 0.52042814
0.32466549 0.23602999 0.55708059
0.61474795 0.34884251 0.47510981
0.23448039 0.52565661 0.65139411
0.57971059 0.65394891 0.46438546
0.34295599 0.14035410 0.66839924
0.24319595 0.17832308 0.44732351
0.64589232 0.34888711 0.32812151
0.71472027 0.27882480 0.55835830
0.12847839 0.54799163 0.75269706
0.36547741 0.57341025 0.70484605
0.54076621 0.74867522 0.57328743
0.47040100 0.64858702 0.36289227
0.70031332 0.70187592 0.39484782
0.20508440 0.59435339 0.43010169
position of ions in cartesian coordinates (Angst):
4.70016260 2.71703150 4.91765280
6.07089210 5.04634440 5.26717550
2.49017250 3.65201360 6.23302400
1.73073670 6.05218660 5.20428140
3.24665490 2.36029990 5.57080590
6.14747950 3.48842510 4.75109810
2.34480390 5.25656610 6.51394110
5.79710590 6.53948910 4.64385460
3.42955990 1.40354100 6.68399240
2.43195950 1.78323080 4.47323510
6.45892320 3.48887110 3.28121510
7.14720270 2.78824800 5.58358300
1.28478390 5.47991630 7.52697060
3.65477410 5.73410250 7.04846050
5.40766210 7.48675220 5.73287430
4.70401000 6.48587020 3.62892270
7.00313320 7.01875920 3.94847820
2.05084400 5.94353390 4.30101690
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3686466E+03 (-0.1431792E+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 = 898.23399141
-Hartree energ DENC = -2691.16895073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95091508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01293362
eigenvalues EBANDS = -271.08122792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.64661222 eV
energy without entropy = 368.65954583 energy(sigma->0) = 368.65092342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3644104E+03 (-0.3513341E+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 = 898.23399141
-Hartree energ DENC = -2691.16895073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95091508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00980117
eigenvalues EBANDS = -635.51433033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.23624460 eV
energy without entropy = 4.22644342 energy(sigma->0) = 4.23297754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9951889E+02 (-0.9917154E+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 = 898.23399141
-Hartree energ DENC = -2691.16895073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95091508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02298774
eigenvalues EBANDS = -735.04640971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.28264822 eV
energy without entropy = -95.30563596 energy(sigma->0) = -95.29031080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4908414E+01 (-0.4896119E+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 = 898.23399141
-Hartree energ DENC = -2691.16895073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95091508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02593891
eigenvalues EBANDS = -739.95777537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19106271 eV
energy without entropy = -100.21700161 energy(sigma->0) = -100.19970901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9824356E-01 (-0.9819765E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6768539 magnetization
Broyden mixing:
rms(total) = 0.22328E+01 rms(broyden)= 0.22316E+01
rms(prec ) = 0.27440E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2691.16895073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95091508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02572663
eigenvalues EBANDS = -740.05580664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28930626 eV
energy without entropy = -100.31503289 energy(sigma->0) = -100.29788181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8703742E+01 (-0.3105887E+01)
number of electron 49.9999976 magnetization
augmentation part 2.1120852 magnetization
Broyden mixing:
rms(total) = 0.11775E+01 rms(broyden)= 0.11772E+01
rms(prec ) = 0.13113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2794.12623943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73815940
PAW double counting = 3118.84337479 -3057.27043098
entropy T*S EENTRO = 0.02630897
eigenvalues EBANDS = -633.66588008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58556471 eV
energy without entropy = -91.61187368 energy(sigma->0) = -91.59433437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8394406E+00 (-0.1748746E+00)
number of electron 49.9999976 magnetization
augmentation part 2.0272341 magnetization
Broyden mixing:
rms(total) = 0.48427E+00 rms(broyden)= 0.48421E+00
rms(prec ) = 0.59061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
1.1270 1.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2820.13677098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83167328
PAW double counting = 4764.01835874 -4702.55954327
entropy T*S EENTRO = 0.02487259
eigenvalues EBANDS = -608.79385707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74612410 eV
energy without entropy = -90.77099669 energy(sigma->0) = -90.75441496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3807382E+00 (-0.5531218E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0482602 magnetization
Broyden mixing:
rms(total) = 0.16798E+00 rms(broyden)= 0.16796E+00
rms(prec ) = 0.22875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.1892 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2835.42438147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09123177
PAW double counting = 5501.73629489 -5440.28659772
entropy T*S EENTRO = 0.02369793
eigenvalues EBANDS = -594.37477393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36538593 eV
energy without entropy = -90.38908386 energy(sigma->0) = -90.37328524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8506956E-01 (-0.1264548E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0521966 magnetization
Broyden mixing:
rms(total) = 0.44993E-01 rms(broyden)= 0.44963E-01
rms(prec ) = 0.89868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
2.3149 1.1504 1.1504 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2851.04092702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09210856
PAW double counting = 5803.32591775 -5741.93207935
entropy T*S EENTRO = 0.02494791
eigenvalues EBANDS = -579.61942683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28031637 eV
energy without entropy = -90.30526427 energy(sigma->0) = -90.28863234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7535831E-02 (-0.2717428E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0449339 magnetization
Broyden mixing:
rms(total) = 0.31059E-01 rms(broyden)= 0.31030E-01
rms(prec ) = 0.61818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.3105 1.8696 1.0756 1.0756 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2857.33315550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36490148
PAW double counting = 5835.93811171 -5774.55663144
entropy T*S EENTRO = 0.02353877
eigenvalues EBANDS = -573.57868816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27278054 eV
energy without entropy = -90.29631931 energy(sigma->0) = -90.28062679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1337451E-02 (-0.6645168E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0424857 magnetization
Broyden mixing:
rms(total) = 0.19990E-01 rms(broyden)= 0.19979E-01
rms(prec ) = 0.42500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
2.3293 2.3293 1.1308 1.1308 0.9062 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2860.67352912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45263959
PAW double counting = 5819.33492036 -5757.93959244
entropy T*S EENTRO = 0.02408501
eigenvalues EBANDS = -570.34178400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27411799 eV
energy without entropy = -90.29820300 energy(sigma->0) = -90.28214632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3285635E-02 (-0.5674216E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0479106 magnetization
Broyden mixing:
rms(total) = 0.11198E-01 rms(broyden)= 0.11188E-01
rms(prec ) = 0.27010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.6217 2.4019 1.1184 1.1184 0.9998 0.9998 0.6419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2862.31462005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45380486
PAW double counting = 5787.02321103 -5725.60386635
entropy T*S EENTRO = 0.02390293
eigenvalues EBANDS = -568.72897866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27740362 eV
energy without entropy = -90.30130655 energy(sigma->0) = -90.28537126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2625134E-02 (-0.1348385E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0475472 magnetization
Broyden mixing:
rms(total) = 0.93142E-02 rms(broyden)= 0.93138E-02
rms(prec ) = 0.19282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
3.2377 2.5375 1.5815 1.0752 1.0752 1.0044 1.0044 0.6606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2864.26166982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50245982
PAW double counting = 5784.80698551 -5723.38549324
entropy T*S EENTRO = 0.02392470
eigenvalues EBANDS = -566.83537833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28002876 eV
energy without entropy = -90.30395346 energy(sigma->0) = -90.28800366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.4300484E-02 (-0.2130795E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0454407 magnetization
Broyden mixing:
rms(total) = 0.49680E-02 rms(broyden)= 0.49626E-02
rms(prec ) = 0.99399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6813
4.4321 2.6479 2.1847 1.0265 1.0265 1.1099 1.1099 0.9318 0.6619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.06184583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52857618
PAW double counting = 5785.56863415 -5724.14545881
entropy T*S EENTRO = 0.02396522
eigenvalues EBANDS = -565.06734275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28432924 eV
energy without entropy = -90.30829445 energy(sigma->0) = -90.29231764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3183595E-02 (-0.4539943E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0454149 magnetization
Broyden mixing:
rms(total) = 0.32478E-02 rms(broyden)= 0.32467E-02
rms(prec ) = 0.57156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7531
5.1918 2.5964 2.4263 1.0854 1.0854 1.3138 1.1218 1.1218 0.9252 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.59318257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52975197
PAW double counting = 5786.93264894 -5725.50867591
entropy T*S EENTRO = 0.02391253
eigenvalues EBANDS = -564.54111041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28751284 eV
energy without entropy = -90.31142537 energy(sigma->0) = -90.29548368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2333244E-02 (-0.5893475E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0462618 magnetization
Broyden mixing:
rms(total) = 0.27950E-02 rms(broyden)= 0.27923E-02
rms(prec ) = 0.41623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
6.2512 2.8278 2.2938 1.9631 1.0653 1.0653 1.1557 1.1557 0.9334 0.9334
0.6641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.73566730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52505077
PAW double counting = 5784.58908214 -5723.16467411
entropy T*S EENTRO = 0.02392183
eigenvalues EBANDS = -564.39670203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28984608 eV
energy without entropy = -90.31376791 energy(sigma->0) = -90.29782002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7093541E-03 (-0.9162224E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0461604 magnetization
Broyden mixing:
rms(total) = 0.12655E-02 rms(broyden)= 0.12649E-02
rms(prec ) = 0.20340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8742
6.6084 3.1188 2.5358 1.8616 1.1138 1.1138 1.2290 1.2290 1.1405 0.6643
0.9895 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.69521893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51912106
PAW double counting = 5784.31700685 -5722.89240910
entropy T*S EENTRO = 0.02391693
eigenvalues EBANDS = -564.43211485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29055543 eV
energy without entropy = -90.31447237 energy(sigma->0) = -90.29852774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4330586E-03 (-0.1081277E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0459345 magnetization
Broyden mixing:
rms(total) = 0.10060E-02 rms(broyden)= 0.10043E-02
rms(prec ) = 0.14054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
7.1332 3.4775 2.5342 2.2630 1.4003 1.0793 1.0793 1.1273 1.1273 0.6644
0.9920 0.9920 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.73556207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52051690
PAW double counting = 5786.74559776 -5725.32126764
entropy T*S EENTRO = 0.02393406
eigenvalues EBANDS = -564.39335011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29098849 eV
energy without entropy = -90.31492256 energy(sigma->0) = -90.29896651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1579651E-03 (-0.1162282E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0459191 magnetization
Broyden mixing:
rms(total) = 0.69313E-03 rms(broyden)= 0.69307E-03
rms(prec ) = 0.95564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9563
7.5257 3.9815 2.6382 2.3691 1.6143 1.1851 1.1851 1.1520 1.1520 0.6645
1.0417 1.0417 0.8885 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.71911164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51926003
PAW double counting = 5786.19517817 -5724.77091145
entropy T*S EENTRO = 0.02392570
eigenvalues EBANDS = -564.40862988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29114646 eV
energy without entropy = -90.31507216 energy(sigma->0) = -90.29912169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.7633658E-04 (-0.2620732E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0459169 magnetization
Broyden mixing:
rms(total) = 0.37725E-03 rms(broyden)= 0.37623E-03
rms(prec ) = 0.51810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.6273 4.3276 2.6006 2.4786 1.8223 1.1290 1.1290 1.1175 1.1175 0.6644
1.1527 0.8891 0.8891 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.70978339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51904135
PAW double counting = 5786.01743515 -5724.59315783
entropy T*S EENTRO = 0.02392327
eigenvalues EBANDS = -564.41782395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29122279 eV
energy without entropy = -90.31514607 energy(sigma->0) = -90.29919722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1831215E-04 (-0.3925208E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0459373 magnetization
Broyden mixing:
rms(total) = 0.42270E-03 rms(broyden)= 0.42265E-03
rms(prec ) = 0.54154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
7.8221 4.4164 2.5881 2.5881 1.9196 1.1033 1.1033 1.3403 1.0672 1.0672
1.1145 1.1145 0.9863 0.9298 0.9298 0.6645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.70491012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51890758
PAW double counting = 5785.97627918 -5724.55195558
entropy T*S EENTRO = 0.02392443
eigenvalues EBANDS = -564.42262920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29124111 eV
energy without entropy = -90.31516554 energy(sigma->0) = -90.29921592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1022795E-04 (-0.2279479E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0459867 magnetization
Broyden mixing:
rms(total) = 0.22086E-03 rms(broyden)= 0.22070E-03
rms(prec ) = 0.29424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
7.9049 4.7012 2.5269 2.5269 2.1819 1.7450 1.1023 1.1023 1.1740 1.1740
1.0456 1.0456 0.6645 1.0063 1.0063 0.9793 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.70114486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51876840
PAW double counting = 5785.87951547 -5724.45510423
entropy T*S EENTRO = 0.02392570
eigenvalues EBANDS = -564.42635443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29125133 eV
energy without entropy = -90.31517703 energy(sigma->0) = -90.29922657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.4307371E-05 (-0.3013515E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0459867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.23399141
-Hartree energ DENC = -2866.70769069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51916803
PAW double counting = 5786.00344411 -5724.57912846
entropy T*S EENTRO = 0.02392634
eigenvalues EBANDS = -564.42011758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29125564 eV
energy without entropy = -90.31518198 energy(sigma->0) = -90.29923109
--------------------------------------------------------------------------------------------------------
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 -79.8046 2 -79.7965 3 -79.6653 4 -79.5350 5 -93.1063
6 -93.2543 7 -92.8612 8 -92.7798 9 -39.6173 10 -39.7049
11 -39.7165 12 -39.8602 13 -39.3035 14 -39.4789 15 -39.7668
16 -39.7939 17 -39.7778 18 -43.9638
E-fermi : -5.7773 XC(G=0): -2.6373 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2355 2.00000
2 -24.0328 2.00000
3 -23.7258 2.00000
4 -23.4012 2.00000
5 -14.1618 2.00000
6 -13.4728 2.00000
7 -12.6589 2.00000
8 -11.7593 2.00000
9 -10.5945 2.00000
10 -9.6523 2.00000
11 -9.5527 2.00000
12 -9.2742 2.00000
13 -8.9100 2.00000
14 -8.8017 2.00000
15 -8.4367 2.00000
16 -8.0932 2.00000
17 -7.8013 2.00000
18 -7.7310 2.00000
19 -7.3086 2.00000
20 -6.9664 2.00000
21 -6.8411 2.00000
22 -6.5012 2.00000
23 -6.3876 2.00014
24 -5.9672 2.03814
25 -5.9307 1.96230
26 -0.0422 0.00000
27 0.0833 0.00000
28 0.3523 0.00000
29 0.6326 0.00000
30 0.6981 0.00000
31 1.3134 0.00000
32 1.4199 0.00000
33 1.5392 0.00000
34 1.6089 0.00000
35 1.7271 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2360 2.00000
2 -24.0333 2.00000
3 -23.7263 2.00000
4 -23.4017 2.00000
5 -14.1620 2.00000
6 -13.4733 2.00000
7 -12.6592 2.00000
8 -11.7596 2.00000
9 -10.5950 2.00000
10 -9.6505 2.00000
11 -9.5527 2.00000
12 -9.2739 2.00000
13 -8.9160 2.00000
14 -8.8023 2.00000
15 -8.4349 2.00000
16 -8.0982 2.00000
17 -7.7988 2.00000
18 -7.7275 2.00000
19 -7.3101 2.00000
20 -6.9706 2.00000
21 -6.8412 2.00000
22 -6.5028 2.00000
23 -6.3885 2.00014
24 -5.9681 2.03933
25 -5.9318 1.96518
26 0.0459 0.00000
27 0.1707 0.00000
28 0.3634 0.00000
29 0.5712 0.00000
30 0.8739 0.00000
31 1.0133 0.00000
32 1.2929 0.00000
33 1.4561 0.00000
34 1.6410 0.00000
35 1.7431 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2361 2.00000
2 -24.0332 2.00000
3 -23.7263 2.00000
4 -23.4017 2.00000
5 -14.1618 2.00000
6 -13.4733 2.00000
7 -12.6600 2.00000
8 -11.7593 2.00000
9 -10.5919 2.00000
10 -9.6581 2.00000
11 -9.5510 2.00000
12 -9.2740 2.00000
13 -8.9084 2.00000
14 -8.8027 2.00000
15 -8.4411 2.00000
16 -8.0978 2.00000
17 -7.7983 2.00000
18 -7.7327 2.00000
19 -7.3081 2.00000
20 -6.9640 2.00000
21 -6.8429 2.00000
22 -6.5002 2.00000
23 -6.3917 2.00012
24 -5.9664 2.03703
25 -5.9298 1.95944
26 -0.0300 0.00000
27 0.2186 0.00000
28 0.4866 0.00000
29 0.5659 0.00000
30 0.6759 0.00000
31 1.0143 0.00000
32 1.4186 0.00000
33 1.4739 0.00000
34 1.5699 0.00000
35 1.6603 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2361 2.00000
2 -24.0332 2.00000
3 -23.7263 2.00000
4 -23.4017 2.00000
5 -14.1620 2.00000
6 -13.4732 2.00000
7 -12.6593 2.00000
8 -11.7598 2.00000
9 -10.5948 2.00000
10 -9.6526 2.00000
11 -9.5531 2.00000
12 -9.2746 2.00000
13 -8.9104 2.00000
14 -8.8022 2.00000
15 -8.4372 2.00000
16 -8.0937 2.00000
17 -7.8020 2.00000
18 -7.7316 2.00000
19 -7.3094 2.00000
20 -6.9672 2.00000
21 -6.8421 2.00000
22 -6.5021 2.00000
23 -6.3881 2.00014
24 -5.9678 2.03895
25 -5.9317 1.96489
26 -0.0320 0.00000
27 0.0868 0.00000
28 0.4559 0.00000
29 0.6772 0.00000
30 0.7475 0.00000
31 1.0222 0.00000
32 1.4043 0.00000
33 1.4413 0.00000
34 1.5908 0.00000
35 1.6428 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2359 2.00000
2 -24.0333 2.00000
3 -23.7263 2.00000
4 -23.4017 2.00000
5 -14.1617 2.00000
6 -13.4735 2.00000
7 -12.6598 2.00000
8 -11.7593 2.00000
9 -10.5920 2.00000
10 -9.6558 2.00000
11 -9.5505 2.00000
12 -9.2732 2.00000
13 -8.9139 2.00000
14 -8.8030 2.00000
15 -8.4388 2.00000
16 -8.1022 2.00000
17 -7.7953 2.00000
18 -7.7283 2.00000
19 -7.3090 2.00000
20 -6.9673 2.00000
21 -6.8425 2.00000
22 -6.5010 2.00000
23 -6.3918 2.00012
24 -5.9665 2.03707
25 -5.9300 1.96023
26 0.0615 0.00000
27 0.2346 0.00000
28 0.5546 0.00000
29 0.6273 0.00000
30 0.7276 0.00000
31 1.1070 0.00000
32 1.2820 0.00000
33 1.3175 0.00000
34 1.4153 0.00000
35 1.5022 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2359 2.00000
2 -24.0332 2.00000
3 -23.7262 2.00000
4 -23.4018 2.00000
5 -14.1618 2.00000
6 -13.4733 2.00000
7 -12.6599 2.00000
8 -11.7593 2.00000
9 -10.5919 2.00000
10 -9.6581 2.00000
11 -9.5511 2.00000
12 -9.2739 2.00000
13 -8.9082 2.00000
14 -8.8027 2.00000
15 -8.4412 2.00000
16 -8.0977 2.00000
17 -7.7980 2.00000
18 -7.7327 2.00000
19 -7.3081 2.00000
20 -6.9640 2.00000
21 -6.8433 2.00000
22 -6.5002 2.00000
23 -6.3916 2.00012
24 -5.9662 2.03676
25 -5.9297 1.95936
26 -0.0201 0.00000
27 0.1779 0.00000
28 0.5462 0.00000
29 0.7214 0.00000
30 0.7990 0.00000
31 0.9946 0.00000
32 1.1136 0.00000
33 1.4149 0.00000
34 1.4623 0.00000
35 1.5918 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2360 2.00000
2 -24.0333 2.00000
3 -23.7263 2.00000
4 -23.4016 2.00000
5 -14.1620 2.00000
6 -13.4733 2.00000
7 -12.6592 2.00000
8 -11.7596 2.00000
9 -10.5950 2.00000
10 -9.6504 2.00000
11 -9.5528 2.00000
12 -9.2737 2.00000
13 -8.9160 2.00000
14 -8.8023 2.00000
15 -8.4350 2.00000
16 -8.0983 2.00000
17 -7.7985 2.00000
18 -7.7275 2.00000
19 -7.3100 2.00000
20 -6.9706 2.00000
21 -6.8415 2.00000
22 -6.5028 2.00000
23 -6.3884 2.00014
24 -5.9678 2.03891
25 -5.9321 1.96599
26 0.0459 0.00000
27 0.1576 0.00000
28 0.4919 0.00000
29 0.5914 0.00000
30 0.9591 0.00000
31 1.0172 0.00000
32 1.1837 0.00000
33 1.2833 0.00000
34 1.5845 0.00000
35 1.6431 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2357 2.00000
2 -24.0327 2.00000
3 -23.7259 2.00000
4 -23.4013 2.00000
5 -14.1616 2.00000
6 -13.4732 2.00000
7 -12.6596 2.00000
8 -11.7588 2.00000
9 -10.5917 2.00000
10 -9.6555 2.00000
11 -9.5504 2.00000
12 -9.2727 2.00000
13 -8.9135 2.00000
14 -8.8025 2.00000
15 -8.4385 2.00000
16 -8.1018 2.00000
17 -7.7946 2.00000
18 -7.7277 2.00000
19 -7.3085 2.00000
20 -6.9667 2.00000
21 -6.8421 2.00000
22 -6.5005 2.00000
23 -6.3910 2.00013
24 -5.9657 2.03600
25 -5.9297 1.95934
26 0.0762 0.00000
27 0.1879 0.00000
28 0.6033 0.00000
29 0.7450 0.00000
30 0.8701 0.00000
31 1.0940 0.00000
32 1.2039 0.00000
33 1.2426 0.00000
34 1.2994 0.00000
35 1.5179 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
13.701 -16.788 -0.020 -0.025 0.002 0.025 0.031 -0.003
-16.788 20.602 0.026 0.031 -0.003 -0.032 -0.040 0.004
-0.020 0.026 -10.271 0.011 -0.053 12.691 -0.014 0.071
-0.025 0.031 0.011 -10.256 0.042 -0.014 12.671 -0.056
0.002 -0.003 -0.053 0.042 -10.385 0.071 -0.056 12.844
0.025 -0.032 12.691 -0.014 0.071 -15.601 0.019 -0.095
0.031 -0.040 -0.014 12.671 -0.056 0.019 -15.574 0.075
-0.003 0.004 0.071 -0.056 12.844 -0.095 0.075 -15.806
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.067 0.085 -0.013 0.027 0.034 -0.005
0.580 0.140 0.066 0.079 -0.007 0.012 0.015 -0.002
0.067 0.066 2.262 -0.027 0.113 0.279 -0.015 0.074
0.085 0.079 -0.027 2.259 -0.081 -0.015 0.263 -0.057
-0.013 -0.007 0.113 -0.081 2.508 0.074 -0.057 0.438
0.027 0.012 0.279 -0.015 0.074 0.039 -0.005 0.021
0.034 0.015 -0.015 0.263 -0.057 -0.005 0.035 -0.016
-0.005 -0.002 0.074 -0.057 0.438 0.021 -0.016 0.085
------------------------ 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 736.35242 874.07845 -712.19880 -67.36863 -34.31204 -300.28852
Hartree 1410.70797 1337.58013 118.42019 -34.67121 -28.42115 -206.44351
E(xc) -204.37013 -203.79628 -204.39702 -0.06700 0.02601 -0.28323
Local -2733.78140 -2773.19694 16.24957 97.43292 64.07805 494.14158
n-local 16.14036 16.07257 17.57543 -0.65233 -0.14427 0.61562
augment 7.79268 7.09313 6.87780 0.27196 -0.13579 0.57180
Kinetic 757.28301 733.27169 746.74332 4.98273 -1.73257 11.13449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3420410 -1.3641968 -3.1964610 -0.0715467 -0.6417478 -0.5517602
in kB -3.7523649 -2.1856852 -5.1212973 -0.1146304 -1.0281937 -0.8840176
external PRESSURE = -3.6864492 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
-----------------------------------------------------------------------------------------------
-.401E+02 0.143E+03 0.794E+02 0.411E+02 -.151E+03 -.896E+02 -.671E+00 0.853E+01 0.100E+02 0.718E-04 0.307E-03 0.461E-03
-.111E+03 -.650E+02 -.729E+02 0.115E+03 0.655E+02 0.954E+02 -.445E+01 -.904E+00 -.223E+02 0.152E-04 -.795E-03 0.415E-03
0.118E+03 0.770E+02 -.102E+03 -.130E+03 -.833E+02 0.111E+03 0.125E+02 0.603E+01 -.840E+01 0.377E-04 -.564E-04 0.499E-03
0.128E+03 -.148E+03 0.636E+02 -.156E+03 0.168E+03 -.505E+02 0.275E+02 -.199E+02 -.130E+02 0.724E-03 -.758E-03 0.374E-03
0.669E+02 0.159E+03 -.356E+01 -.682E+02 -.163E+03 0.424E+01 0.113E+01 0.347E+01 -.449E+00 -.797E-03 0.105E-03 0.733E-03
-.139E+03 0.788E+02 0.596E+02 0.143E+03 -.798E+02 -.609E+02 -.353E+01 0.839E+00 0.107E+01 0.546E-03 0.133E-02 0.392E-03
0.179E+02 -.813E+02 -.136E+03 -.183E+02 0.828E+02 0.139E+03 -.255E-01 -.129E+01 -.290E+01 0.428E-03 -.659E-03 0.740E-03
-.210E+02 -.145E+03 0.541E+02 0.209E+02 0.148E+03 -.561E+02 -.166E+00 -.250E+01 0.204E+01 -.207E-04 -.857E-03 0.434E-03
0.739E+00 0.400E+02 -.354E+02 -.291E+00 -.423E+02 0.379E+02 -.382E+00 0.206E+01 -.244E+01 -.490E-04 0.150E-04 0.842E-04
0.295E+02 0.305E+02 0.329E+02 -.313E+02 -.318E+02 -.353E+02 0.174E+01 0.127E+01 0.237E+01 0.107E-04 0.211E-04 0.654E-04
-.211E+02 0.934E+01 0.494E+02 0.218E+02 -.941E+01 -.522E+02 -.621E+00 0.781E-02 0.303E+01 0.855E-06 0.542E-04 0.176E-04
-.384E+02 0.275E+02 -.198E+02 0.408E+02 -.291E+02 0.217E+02 -.220E+01 0.154E+01 -.185E+01 -.310E-04 0.133E-03 0.359E-04
0.311E+02 -.126E+02 -.427E+02 -.334E+02 0.131E+02 0.449E+02 0.232E+01 -.500E+00 -.217E+01 0.547E-04 -.557E-04 0.695E-04
-.225E+02 -.246E+02 -.369E+02 0.253E+02 0.256E+02 0.378E+02 -.272E+01 -.975E+00 -.119E+01 -.957E-05 -.392E-04 0.663E-04
-.235E+00 -.358E+02 -.229E+02 -.525E+00 0.377E+02 0.251E+02 0.824E+00 -.198E+01 -.227E+01 -.532E-04 -.298E-04 0.352E-04
0.163E+02 -.177E+02 0.380E+02 -.186E+02 0.176E+02 -.401E+02 0.219E+01 0.653E-01 0.210E+01 0.277E-05 -.705E-05 0.954E-05
-.302E+02 -.247E+02 0.236E+02 0.332E+02 0.259E+02 -.253E+02 -.263E+01 -.105E+01 0.153E+01 -.671E-04 -.434E-04 -.662E-05
-.130E+02 -.630E+01 0.987E+02 0.159E+02 0.548E+01 -.107E+03 -.259E+01 0.798E+00 0.802E+01 0.248E-03 -.124E-03 -.476E-03
-----------------------------------------------------------------------------------------------
-.282E+02 0.448E+01 0.267E+02 0.178E-14 0.409E-13 0.000E+00 0.282E+02 -.447E+01 -.268E+02 0.111E-02 -.146E-02 0.395E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70016 2.71703 4.91765 0.382965 0.318386 -0.072617
6.07089 5.04634 5.26718 -0.004334 -0.340063 0.188597
2.49017 3.65201 6.23302 0.114408 -0.273553 -0.250417
1.73074 6.05219 5.20428 -0.000103 0.117224 0.193564
3.24665 2.36030 5.57081 -0.121085 -0.084661 0.230934
6.14748 3.48843 4.75110 -0.323073 -0.117109 -0.263067
2.34480 5.25657 6.51394 -0.454047 0.230915 0.214721
5.79711 6.53949 4.64385 -0.244016 0.427043 -0.036942
3.42956 1.40354 6.68399 0.066637 -0.195623 0.063801
2.43196 1.78323 4.47324 -0.118099 0.037352 -0.031080
6.45892 3.48887 3.28122 0.038649 -0.061775 0.219429
7.14720 2.78825 5.58358 0.121785 -0.062236 0.030389
1.28478 5.47992 7.52697 0.020913 -0.049905 0.068802
3.65477 5.73410 7.04846 0.020315 0.096684 -0.273821
5.40766 7.48675 5.73287 0.064540 -0.123186 -0.048350
4.70401 6.48587 3.62892 -0.137860 -0.036355 -0.013192
7.00313 7.01876 3.94848 0.318535 0.144059 -0.102355
2.05084 5.94353 4.30102 0.253870 -0.027198 -0.118396
-----------------------------------------------------------------------------------
total drift: -0.006911 0.006407 -0.020708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2912556407 eV
energy without entropy= -90.3151819837 energy(sigma->0) = -90.29923109
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.237 2.971 0.006 4.214
3 1.235 2.981 0.005 4.221
4 1.242 2.954 0.010 4.207
5 0.672 0.963 0.317 1.951
6 0.671 0.952 0.304 1.928
7 0.674 0.963 0.307 1.943
8 0.690 0.990 0.208 1.887
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 161.015
User time (sec): 160.175
System time (sec): 0.840
Elapsed time (sec): 161.287
Maximum memory used (kb): 898084.
Average memory used (kb): N/A
Minor page faults: 184647
Major page faults: 0
Voluntary context switches: 3423