./iterations/neb0_image06_iter4_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:38:09
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 0.227 0.486- 6 1.61 5 1.66
2 0.564 0.461 0.385- 8 1.59 6 1.69
3 0.330 0.358 0.667- 5 1.56 7 1.69
4 0.332 0.615 0.571- 7 1.71
5 0.332 0.231 0.577- 9 1.48 10 1.48 3 1.56 1 1.66
6 0.604 0.306 0.441- 11 1.48 12 1.48 1 1.61 2 1.69
7 0.279 0.516 0.699- 14 1.45 13 1.45 3 1.69 4 1.71
8 0.516 0.608 0.422- 17 1.42 16 1.52 2 1.59
9 0.333 0.114 0.668- 5 1.48
10 0.217 0.228 0.484- 5 1.48
11 0.665 0.235 0.327- 6 1.48
12 0.697 0.323 0.555- 6 1.48
13 0.134 0.514 0.696- 7 1.45
14 0.344 0.556 0.822- 7 1.45
15 0.345 0.817 0.384-
16 0.539 0.689 0.295- 8 1.52
17 0.590 0.675 0.523- 8 1.42
18 0.319 0.800 0.528-
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)
0.470999930 0.227141570 0.486322220
0.563547980 0.460746250 0.384510760
0.330318490 0.357824740 0.667232980
0.332302470 0.615220300 0.571088180
0.332282590 0.230625740 0.577111690
0.603516800 0.306386860 0.441002360
0.279171570 0.515730810 0.699154180
0.515778230 0.607786920 0.421938650
0.333243160 0.113988940 0.667737890
0.216614080 0.228333320 0.484219360
0.664797690 0.234698490 0.327479580
0.696619390 0.322607660 0.554852610
0.133794250 0.514167430 0.695839320
0.344243320 0.555973760 0.822240650
0.344904400 0.816724280 0.384223290
0.539495710 0.689357690 0.295326940
0.589847510 0.674974720 0.523043880
0.318608560 0.800228460 0.527733470
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)
0.47099993 0.22714157 0.48632222
0.56354798 0.46074625 0.38451076
0.33031849 0.35782474 0.66723298
0.33230247 0.61522030 0.57108818
0.33228259 0.23062574 0.57711169
0.60351680 0.30638686 0.44100236
0.27917157 0.51573081 0.69915418
0.51577823 0.60778692 0.42193865
0.33324316 0.11398894 0.66773789
0.21661408 0.22833332 0.48421936
0.66479769 0.23469849 0.32747958
0.69661939 0.32260766 0.55485261
0.13379425 0.51416743 0.69583932
0.34424332 0.55597376 0.82224065
0.34490440 0.81672428 0.38422329
0.53949571 0.68935769 0.29532694
0.58984751 0.67497472 0.52304388
0.31860856 0.80022846 0.52773347
position of ions in cartesian coordinates (Angst):
4.70999930 2.27141570 4.86322220
5.63547980 4.60746250 3.84510760
3.30318490 3.57824740 6.67232980
3.32302470 6.15220300 5.71088180
3.32282590 2.30625740 5.77111690
6.03516800 3.06386860 4.41002360
2.79171570 5.15730810 6.99154180
5.15778230 6.07786920 4.21938650
3.33243160 1.13988940 6.67737890
2.16614080 2.28333320 4.84219360
6.64797690 2.34698490 3.27479580
6.96619390 3.22607660 5.54852610
1.33794250 5.14167430 6.95839320
3.44243320 5.55973760 8.22240650
3.44904400 8.16724280 3.84223290
5.39495710 6.89357690 2.95326940
5.89847510 6.74974720 5.23043880
3.18608560 8.00228460 5.27733470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4057 (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) : 0.3648462E+03 (-0.1420254E+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 = 936.32121210
-Hartree energ DENC = -2743.53590405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02484770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01145653
eigenvalues EBANDS = -259.67727535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.84624186 eV
energy without entropy = 364.85769839 energy(sigma->0) = 364.85006070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3569362E+03 (-0.3430659E+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 = 936.32121210
-Hartree energ DENC = -2743.53590405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02484770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00513571
eigenvalues EBANDS = -616.63005765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.91005181 eV
energy without entropy = 7.90491610 energy(sigma->0) = 7.90833991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9881066E+02 (-0.9815993E+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 = 936.32121210
-Hartree energ DENC = -2743.53590405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02484770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01297913
eigenvalues EBANDS = -715.44856515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90061227 eV
energy without entropy = -90.91359140 energy(sigma->0) = -90.90493865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4748448E+01 (-0.4727420E+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 = 936.32121210
-Hartree energ DENC = -2743.53590405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02484770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162693
eigenvalues EBANDS = -720.19566143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64906076 eV
energy without entropy = -95.66068768 energy(sigma->0) = -95.65293640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1028904E+00 (-0.1028521E+00)
number of electron 49.9999930 magnetization
augmentation part 2.6607007 magnetization
Broyden mixing:
rms(total) = 0.22355E+01 rms(broyden)= 0.22347E+01
rms(prec ) = 0.27701E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2743.53590405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.02484770
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162601
eigenvalues EBANDS = -720.29855091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75195115 eV
energy without entropy = -95.76357717 energy(sigma->0) = -95.75582649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.8806462E+01 (-0.3343673E+01)
number of electron 49.9999937 magnetization
augmentation part 2.0041124 magnetization
Broyden mixing:
rms(total) = 0.11796E+01 rms(broyden)= 0.11791E+01
rms(prec ) = 0.13157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2847.00989189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.68632238
PAW double counting = 3071.13846617 -3009.47621366
entropy T*S EENTRO = 0.02385696
eigenvalues EBANDS = -613.26439208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.94548882 eV
energy without entropy = -86.96934578 energy(sigma->0) = -86.95344114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7728493E+00 (-0.2209428E+00)
number of electron 49.9999938 magnetization
augmentation part 1.9798620 magnetization
Broyden mixing:
rms(total) = 0.50936E+00 rms(broyden)= 0.50929E+00
rms(prec ) = 0.62367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
0.9761 1.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2862.43403787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06241460
PAW double counting = 4463.69576120 -4402.00860690
entropy T*S EENTRO = 0.01400749
eigenvalues EBANDS = -598.45854134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17263952 eV
energy without entropy = -86.18664701 energy(sigma->0) = -86.17730869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4268184E+00 (-0.6827539E-01)
number of electron 49.9999939 magnetization
augmentation part 1.9797985 magnetization
Broyden mixing:
rms(total) = 0.18421E+00 rms(broyden)= 0.18416E+00
rms(prec ) = 0.24734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
2.0783 1.0481 1.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2880.74616263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.44624561
PAW double counting = 5303.31939998 -5241.66409960
entropy T*S EENTRO = 0.02555337
eigenvalues EBANDS = -581.08312110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.74582108 eV
energy without entropy = -85.77137444 energy(sigma->0) = -85.75433887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.7171368E-01 (-0.2185083E-01)
number of electron 49.9999938 magnetization
augmentation part 1.9752693 magnetization
Broyden mixing:
rms(total) = 0.97699E-01 rms(broyden)= 0.97326E-01
rms(prec ) = 0.14626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
2.0642 1.1595 0.8217 0.8217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2894.79947851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29771596
PAW double counting = 5583.68906940 -5522.06805684
entropy T*S EENTRO = 0.02549236
eigenvalues EBANDS = -567.77521306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.67410739 eV
energy without entropy = -85.69959975 energy(sigma->0) = -85.68260485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1616925E-01 (-0.2808604E-02)
number of electron 49.9999939 magnetization
augmentation part 1.9874312 magnetization
Broyden mixing:
rms(total) = 0.46560E-01 rms(broyden)= 0.46176E-01
rms(prec ) = 0.89721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.3095 1.2312 1.2312 0.8976 0.5577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2896.56507930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36932425
PAW double counting = 5582.79242960 -5521.16981894
entropy T*S EENTRO = 0.02445751
eigenvalues EBANDS = -566.06561455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.65793814 eV
energy without entropy = -85.68239565 energy(sigma->0) = -85.66609064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7825562E-02 (-0.2725511E-02)
number of electron 49.9999939 magnetization
augmentation part 1.9771357 magnetization
Broyden mixing:
rms(total) = 0.29135E-01 rms(broyden)= 0.29122E-01
rms(prec ) = 0.59008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
2.0958 2.0958 1.0454 1.0454 0.8062 0.5890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2902.66061681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.63075704
PAW double counting = 5623.18924066 -5561.58223833
entropy T*S EENTRO = 0.02384488
eigenvalues EBANDS = -560.20746331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.65011258 eV
energy without entropy = -85.67395746 energy(sigma->0) = -85.65806087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1743610E-02 (-0.1010874E-02)
number of electron 49.9999939 magnetization
augmentation part 1.9758370 magnetization
Broyden mixing:
rms(total) = 0.18357E-01 rms(broyden)= 0.18296E-01
rms(prec ) = 0.40257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
2.5387 2.3747 1.0854 1.0854 0.8198 0.8198 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2905.10475159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.65757193
PAW double counting = 5580.86923057 -5519.24411606
entropy T*S EENTRO = 0.02365658
eigenvalues EBANDS = -557.80981091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.65185619 eV
energy without entropy = -85.67551277 energy(sigma->0) = -85.65974172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2395822E-02 (-0.3843967E-03)
number of electron 49.9999939 magnetization
augmentation part 1.9803281 magnetization
Broyden mixing:
rms(total) = 0.15315E-01 rms(broyden)= 0.15234E-01
rms(prec ) = 0.27465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
2.5211 2.5211 1.3994 1.1085 1.1085 1.0041 0.6758 0.6758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2907.72103067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72026666
PAW double counting = 5566.16033617 -5504.52321741
entropy T*S EENTRO = 0.02400044
eigenvalues EBANDS = -555.27097049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.65425201 eV
energy without entropy = -85.67825245 energy(sigma->0) = -85.66225216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) :-0.4759719E-02 (-0.2806004E-03)
number of electron 49.9999939 magnetization
augmentation part 1.9772873 magnetization
Broyden mixing:
rms(total) = 0.82293E-02 rms(broyden)= 0.81667E-02
rms(prec ) = 0.14818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
3.5146 2.4686 1.9531 1.0081 1.0081 0.9767 0.9767 0.6828 0.6828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2909.93503284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76301184
PAW double counting = 5566.39519857 -5504.75645644
entropy T*S EENTRO = 0.02372470
eigenvalues EBANDS = -553.10582085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.65901173 eV
energy without entropy = -85.68273643 energy(sigma->0) = -85.66691996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1929655E-02 (-0.5614852E-04)
number of electron 49.9999939 magnetization
augmentation part 1.9772565 magnetization
Broyden mixing:
rms(total) = 0.52568E-02 rms(broyden)= 0.52540E-02
rms(prec ) = 0.92203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5954
4.4343 2.6287 2.2014 1.1677 1.1677 1.0195 1.0195 0.9443 0.6853 0.6853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2910.73318381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76975360
PAW double counting = 5565.25530700 -5503.61205914
entropy T*S EENTRO = 0.02372685
eigenvalues EBANDS = -552.32084918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.66094139 eV
energy without entropy = -85.68466823 energy(sigma->0) = -85.66885033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2526190E-02 (-0.5889322E-04)
number of electron 49.9999939 magnetization
augmentation part 1.9784137 magnetization
Broyden mixing:
rms(total) = 0.32724E-02 rms(broyden)= 0.32395E-02
rms(prec ) = 0.52493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
5.2900 2.5985 2.2413 1.3741 1.0001 1.0001 1.0813 1.0813 0.6846 0.6846
0.8201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2911.08128976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76766040
PAW double counting = 5565.55589888 -5503.91201506
entropy T*S EENTRO = 0.02380345
eigenvalues EBANDS = -551.97388879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.66346758 eV
energy without entropy = -85.68727102 energy(sigma->0) = -85.67140206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1069022E-02 (-0.1121933E-04)
number of electron 49.9999939 magnetization
augmentation part 1.9780278 magnetization
Broyden mixing:
rms(total) = 0.20142E-02 rms(broyden)= 0.20092E-02
rms(prec ) = 0.34118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
5.9445 2.6982 2.3054 1.8282 1.0076 1.0076 1.1264 1.1264 0.6817 0.6817
0.9650 0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2911.17183080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76735155
PAW double counting = 5566.66163770 -5505.01922362
entropy T*S EENTRO = 0.02381376
eigenvalues EBANDS = -551.88264848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.66453660 eV
energy without entropy = -85.68835036 energy(sigma->0) = -85.67247452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.9938520E-03 (-0.1194622E-04)
number of electron 49.9999939 magnetization
augmentation part 1.9780828 magnetization
Broyden mixing:
rms(total) = 0.11539E-02 rms(broyden)= 0.11519E-02
rms(prec ) = 0.19541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7575
6.7994 2.9924 2.4327 2.0114 0.6830 0.6830 1.0710 1.0710 0.9161 1.0991
1.0991 0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2911.17231997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76294198
PAW double counting = 5567.36858460 -5505.72600229
entropy T*S EENTRO = 0.02379976
eigenvalues EBANDS = -551.87889782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.66553045 eV
energy without entropy = -85.68933021 energy(sigma->0) = -85.67346370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.3742561E-03 (-0.2032148E-05)
number of electron 49.9999939 magnetization
augmentation part 1.9779575 magnetization
Broyden mixing:
rms(total) = 0.80266E-03 rms(broyden)= 0.79907E-03
rms(prec ) = 0.12555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7990
7.0746 3.2320 2.3777 2.3777 1.4156 1.1625 1.1625 1.0408 1.0408 1.0992
0.6830 0.6830 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2911.18120079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76240139
PAW double counting = 5567.76000971 -5506.11777753
entropy T*S EENTRO = 0.02378662
eigenvalues EBANDS = -551.86948740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.66590471 eV
energy without entropy = -85.68969133 energy(sigma->0) = -85.67383358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2759353E-03 (-0.4617185E-05)
number of electron 49.9999939 magnetization
augmentation part 1.9780057 magnetization
Broyden mixing:
rms(total) = 0.57139E-03 rms(broyden)= 0.57038E-03
rms(prec ) = 0.78708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8270
7.2846 3.9781 2.5709 2.2374 1.8033 1.0776 1.0776 1.0352 1.0352 1.0961
1.0961 0.6830 0.6830 0.8739 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2911.15788987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76117100
PAW double counting = 5567.39172958 -5505.74921729
entropy T*S EENTRO = 0.02379284
eigenvalues EBANDS = -551.89213021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.66618064 eV
energy without entropy = -85.68997349 energy(sigma->0) = -85.67411159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4758388E-04 (-0.4111090E-06)
number of electron 49.9999939 magnetization
augmentation part 1.9780003 magnetization
Broyden mixing:
rms(total) = 0.38645E-03 rms(broyden)= 0.38586E-03
rms(prec ) = 0.51382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
7.4668 4.2143 2.4377 2.4377 1.9346 1.2299 1.2299 1.0411 1.0411 1.2321
1.2321 0.6834 0.6834 0.9140 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2911.15350081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76100823
PAW double counting = 5567.49615071 -5505.85356882
entropy T*S EENTRO = 0.02378787
eigenvalues EBANDS = -551.89646870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.66622823 eV
energy without entropy = -85.69001610 energy(sigma->0) = -85.67415752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.3424396E-04 (-0.1263176E-05)
number of electron 49.9999939 magnetization
augmentation part 1.9780552 magnetization
Broyden mixing:
rms(total) = 0.45301E-03 rms(broyden)= 0.45240E-03
rms(prec ) = 0.58700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
7.6612 4.6918 2.5941 2.5941 1.7871 1.5223 1.0761 1.0761 1.0099 1.0099
1.1538 1.1538 0.6833 0.6833 0.9392 0.9392 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2911.15072166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76095598
PAW double counting = 5567.26712718 -5505.62449293
entropy T*S EENTRO = 0.02379134
eigenvalues EBANDS = -551.89928567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.66626247 eV
energy without entropy = -85.69005381 energy(sigma->0) = -85.67419292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7462103E-05 (-0.2577963E-06)
number of electron 49.9999939 magnetization
augmentation part 1.9780552 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 936.32121210
-Hartree energ DENC = -2911.15820120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76139526
PAW double counting = 5567.30213668 -5505.65967313
entropy T*S EENTRO = 0.02379210
eigenvalues EBANDS = -551.89208292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.66626993 eV
energy without entropy = -85.69006203 energy(sigma->0) = -85.67420063
--------------------------------------------------------------------------------------------------------
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 -79.7771 2 -80.5621 3 -79.5582 4 -78.2806 5 -92.8180
6 -93.4688 7 -92.7749 8 -94.2340 9 -39.4008 10 -39.4631
11 -40.0164 12 -40.0044 13 -39.7657 14 -39.7890 15 -39.0319
16 -40.4285 17 -40.5161 18 -40.0174
E-fermi : -4.9681 XC(G=0): -2.6655 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6886 2.00000
2 -24.0720 2.00000
3 -23.5121 2.00000
4 -21.2339 2.00000
5 -14.3630 2.00000
6 -13.3696 2.00000
7 -12.3886 2.00000
8 -10.7842 2.00000
9 -10.2745 2.00000
10 -9.7174 2.00000
11 -9.5603 2.00000
12 -9.2198 2.00000
13 -8.9503 2.00000
14 -8.7695 2.00000
15 -8.3034 2.00000
16 -8.0889 2.00000
17 -7.7926 2.00000
18 -7.4066 2.00000
19 -7.1476 2.00000
20 -6.9605 2.00000
21 -6.6283 2.00000
22 -6.4635 2.00000
23 -5.9824 2.00000
24 -5.1410 2.00948
25 -5.1129 1.93594
26 -2.1206 -0.00000
27 -0.9962 -0.00000
28 0.0050 -0.00000
29 0.4532 0.00000
30 0.5736 0.00000
31 0.7586 0.00000
32 1.1372 0.00000
33 1.3280 0.00000
34 1.4660 0.00000
35 1.6288 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6890 2.00000
2 -24.0725 2.00000
3 -23.5126 2.00000
4 -21.2343 2.00000
5 -14.3633 2.00000
6 -13.3697 2.00000
7 -12.3891 2.00000
8 -10.7839 2.00000
9 -10.2737 2.00000
10 -9.7185 2.00000
11 -9.5624 2.00000
12 -9.2192 2.00000
13 -8.9507 2.00000
14 -8.7706 2.00000
15 -8.3030 2.00000
16 -8.0900 2.00000
17 -7.7931 2.00000
18 -7.4077 2.00000
19 -7.1485 2.00000
20 -6.9635 2.00000
21 -6.6296 2.00000
22 -6.4596 2.00000
23 -5.9862 2.00000
24 -5.1429 2.01328
25 -5.1139 1.93910
26 -2.1188 -0.00000
27 -0.9980 -0.00000
28 0.0988 -0.00000
29 0.4984 0.00000
30 0.6120 0.00000
31 0.8250 0.00000
32 0.9114 0.00000
33 1.1511 0.00000
34 1.4558 0.00000
35 1.6883 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6891 2.00000
2 -24.0725 2.00000
3 -23.5126 2.00000
4 -21.2344 2.00000
5 -14.3629 2.00000
6 -13.3697 2.00000
7 -12.3901 2.00000
8 -10.7807 2.00000
9 -10.2792 2.00000
10 -9.7139 2.00000
11 -9.5622 2.00000
12 -9.2240 2.00000
13 -8.9375 2.00000
14 -8.7693 2.00000
15 -8.3096 2.00000
16 -8.1124 2.00000
17 -7.8080 2.00000
18 -7.4066 2.00000
19 -7.1452 2.00000
20 -6.9227 2.00000
21 -6.6260 2.00000
22 -6.4689 2.00000
23 -5.9524 2.00000
24 -5.1589 2.03927
25 -5.1402 2.00790
26 -2.1110 -0.00000
27 -1.0249 -0.00000
28 0.0459 -0.00000
29 0.4770 0.00000
30 0.5190 0.00000
31 1.0087 0.00000
32 1.0912 0.00000
33 1.2170 0.00000
34 1.3193 0.00000
35 1.4900 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6891 2.00000
2 -24.0725 2.00000
3 -23.5125 2.00000
4 -21.2344 2.00000
5 -14.3633 2.00000
6 -13.3698 2.00000
7 -12.3889 2.00000
8 -10.7843 2.00000
9 -10.2748 2.00000
10 -9.7182 2.00000
11 -9.5608 2.00000
12 -9.2194 2.00000
13 -8.9513 2.00000
14 -8.7692 2.00000
15 -8.3050 2.00000
16 -8.0897 2.00000
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19 -7.1469 2.00000
20 -6.9613 2.00000
21 -6.6284 2.00000
22 -6.4642 2.00000
23 -5.9833 2.00000
24 -5.1427 2.01293
25 -5.1141 1.93965
26 -2.1217 -0.00000
27 -1.0038 -0.00000
28 0.1028 -0.00000
29 0.4735 0.00000
30 0.6516 0.00000
31 0.7746 0.00000
32 0.9463 0.00000
33 1.3174 0.00000
34 1.3822 0.00000
35 1.5556 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6890 2.00000
2 -24.0725 2.00000
3 -23.5125 2.00000
4 -21.2343 2.00000
5 -14.3629 2.00000
6 -13.3697 2.00000
7 -12.3903 2.00000
8 -10.7801 2.00000
9 -10.2779 2.00000
10 -9.7146 2.00000
11 -9.5639 2.00000
12 -9.2229 2.00000
13 -8.9376 2.00000
14 -8.7695 2.00000
15 -8.3087 2.00000
16 -8.1129 2.00000
17 -7.8080 2.00000
18 -7.4067 2.00000
19 -7.1454 2.00000
20 -6.9253 2.00000
21 -6.6262 2.00000
22 -6.4640 2.00000
23 -5.9558 2.00000
24 -5.1589 2.03929
25 -5.1412 2.00983
26 -2.1091 -0.00000
27 -1.0246 -0.00000
28 0.1411 -0.00000
29 0.4662 0.00000
30 0.7328 0.00000
31 0.9026 0.00000
32 0.9564 0.00000
33 1.1329 0.00000
34 1.3329 0.00000
35 1.4228 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6890 2.00000
2 -24.0724 2.00000
3 -23.5126 2.00000
4 -21.2344 2.00000
5 -14.3629 2.00000
6 -13.3696 2.00000
7 -12.3903 2.00000
8 -10.7806 2.00000
9 -10.2792 2.00000
10 -9.7142 2.00000
11 -9.5623 2.00000
12 -9.2233 2.00000
13 -8.9382 2.00000
14 -8.7683 2.00000
15 -8.3107 2.00000
16 -8.1128 2.00000
17 -7.8077 2.00000
18 -7.4076 2.00000
19 -7.1438 2.00000
20 -6.9228 2.00000
21 -6.6253 2.00000
22 -6.4687 2.00000
23 -5.9526 2.00000
24 -5.1588 2.03923
25 -5.1412 2.00994
26 -2.1120 -0.00000
27 -1.0319 -0.00000
28 0.1340 -0.00000
29 0.5088 0.00000
30 0.6224 0.00000
31 0.9636 0.00000
32 0.9834 0.00000
33 1.1787 0.00000
34 1.3082 0.00000
35 1.4283 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6890 2.00000
2 -24.0725 2.00000
3 -23.5126 2.00000
4 -21.2343 2.00000
5 -14.3633 2.00000
6 -13.3697 2.00000
7 -12.3892 2.00000
8 -10.7837 2.00000
9 -10.2735 2.00000
10 -9.7188 2.00000
11 -9.5624 2.00000
12 -9.2185 2.00000
13 -8.9513 2.00000
14 -8.7695 2.00000
15 -8.3041 2.00000
16 -8.0901 2.00000
17 -7.7931 2.00000
18 -7.4090 2.00000
19 -7.1470 2.00000
20 -6.9635 2.00000
21 -6.6290 2.00000
22 -6.4596 2.00000
23 -5.9862 2.00000
24 -5.1437 2.01473
25 -5.1142 1.94024
26 -2.1201 -0.00000
27 -1.0047 -0.00000
28 0.1487 -0.00000
29 0.5336 0.00000
30 0.7389 0.00000
31 0.8154 0.00000
32 1.1157 0.00000
33 1.1646 0.00000
34 1.2157 0.00000
35 1.3953 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6886 2.00000
2 -24.0721 2.00000
3 -23.5122 2.00000
4 -21.2340 2.00000
5 -14.3628 2.00000
6 -13.3694 2.00000
7 -12.3902 2.00000
8 -10.7797 2.00000
9 -10.2776 2.00000
10 -9.7145 2.00000
11 -9.5635 2.00000
12 -9.2218 2.00000
13 -8.9377 2.00000
14 -8.7682 2.00000
15 -8.3095 2.00000
16 -8.1130 2.00000
17 -7.8074 2.00000
18 -7.4075 2.00000
19 -7.1435 2.00000
20 -6.9248 2.00000
21 -6.6250 2.00000
22 -6.4633 2.00000
23 -5.9552 2.00000
24 -5.1585 2.03877
25 -5.1415 2.01042
26 -2.1105 -0.00000
27 -1.0306 -0.00000
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29 0.5078 0.00000
30 0.7255 0.00000
31 0.9647 0.00000
32 1.0896 0.00000
33 1.1649 0.00000
34 1.2752 0.00000
35 1.3862 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
13.693 -16.779 -0.043 -0.018 -0.006 0.054 0.022 0.008
-16.779 20.590 0.055 0.022 0.008 -0.069 -0.028 -0.010
-0.043 0.055 -10.263 0.014 -0.038 12.680 -0.019 0.051
-0.018 0.022 0.014 -10.267 0.063 -0.019 12.685 -0.084
-0.006 0.008 -0.038 0.063 -10.365 0.051 -0.084 12.816
0.054 -0.069 12.680 -0.019 0.051 -15.586 0.025 -0.069
0.022 -0.028 -0.019 12.685 -0.084 0.025 -15.593 0.113
0.008 -0.010 0.051 -0.084 12.816 -0.069 0.113 -15.769
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.153 0.058 0.025 0.062 0.024 0.009
0.583 0.142 0.138 0.056 0.018 0.028 0.011 0.004
0.153 0.138 2.270 -0.022 0.078 0.279 -0.018 0.051
0.058 0.056 -0.022 2.305 -0.128 -0.018 0.291 -0.086
0.025 0.018 0.078 -0.128 2.482 0.051 -0.087 0.419
0.062 0.028 0.279 -0.018 0.051 0.038 -0.005 0.014
0.024 0.011 -0.018 0.291 -0.087 -0.005 0.043 -0.024
0.009 0.004 0.051 -0.086 0.419 0.014 -0.024 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -22.56212 1165.99452 -207.11328 -92.27193 -27.15026 -662.67999
Hartree 729.44228 1592.41336 589.31419 -59.20470 -37.25933 -457.26963
E(xc) -202.45102 -201.72079 -202.57790 -0.23672 -0.26694 -0.69640
Local -1286.30462 -3312.95607 -973.62630 145.70517 67.83305 1101.76960
n-local 16.20105 20.22876 21.91067 1.24805 3.51623 1.81181
augment 7.21972 5.98553 6.87929 0.30296 -0.40314 0.79058
Kinetic 745.39390 721.44305 748.22511 5.16587 -2.09882 22.63050
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5277556 -1.0785879 -9.4551688 0.7087091 4.1707867 6.3564770
in kB -8.8564447 -1.7280891 -15.1488571 1.1354777 6.6823400 10.1842033
external PRESSURE = -8.5777970 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
-----------------------------------------------------------------------------------------------
-.282E+02 0.182E+03 0.621E+02 0.256E+02 -.200E+03 -.693E+02 0.206E+01 0.173E+02 0.723E+01 0.519E-04 0.359E-03 0.569E-03
-.956E+02 -.371E+02 0.153E+03 0.100E+03 0.313E+02 -.173E+03 -.491E+01 0.444E+01 0.196E+02 0.425E-03 0.168E-03 -.492E-03
0.486E+02 0.405E+02 -.167E+03 -.403E+02 -.377E+02 0.182E+03 -.859E+01 0.416E-01 -.138E+02 -.386E-04 -.104E-02 0.123E-03
0.585E+02 -.149E+03 0.229E+02 -.587E+02 0.166E+03 -.378E+02 0.121E+01 -.181E+02 0.144E+02 0.269E-03 0.192E-02 -.855E-04
0.112E+03 0.150E+03 -.755E+00 -.116E+03 -.150E+03 0.327E+01 0.367E+01 -.176E+01 -.376E+01 -.109E-02 -.274E-03 0.933E-03
-.167E+03 0.636E+02 0.336E+02 0.170E+03 -.674E+02 -.322E+02 -.264E+01 0.413E+01 -.164E+01 0.919E-03 0.142E-02 -.520E-03
0.962E+02 -.634E+02 -.137E+03 -.972E+02 0.660E+02 0.138E+03 0.259E+01 -.263E+01 -.324E+01 -.135E-03 -.323E-03 0.373E-03
0.327E+00 -.144E+03 0.382E+02 0.133E+02 0.146E+03 -.392E+02 -.151E+02 -.122E+01 0.177E+01 0.474E-03 -.537E-03 -.541E-03
0.932E+01 0.421E+02 -.302E+02 -.927E+01 -.449E+02 0.322E+02 -.109E-01 0.252E+01 -.202E+01 -.112E-03 -.118E-03 0.831E-04
0.454E+02 0.157E+02 0.272E+02 -.479E+02 -.158E+02 -.293E+02 0.249E+01 0.544E-01 0.198E+01 -.107E-03 -.105E-03 0.818E-04
-.311E+02 0.268E+02 0.366E+02 0.325E+02 -.284E+02 -.393E+02 -.135E+01 0.163E+01 0.252E+01 0.878E-04 0.803E-05 -.699E-04
-.442E+02 0.467E+01 -.298E+02 0.464E+02 -.426E+01 0.324E+02 -.203E+01 -.316E+00 -.250E+01 0.924E-04 0.677E-04 0.665E-04
0.509E+02 -.699E+01 -.130E+02 -.549E+02 0.704E+01 0.131E+02 0.334E+01 0.311E-01 0.187E+00 -.187E-03 -.303E-04 0.102E-03
-.891E+01 -.183E+02 -.483E+02 0.106E+02 0.194E+02 0.518E+02 -.160E+01 -.976E+00 -.282E+01 0.299E-04 0.709E-04 0.137E-03
0.857E+01 -.165E+02 0.229E+02 -.907E+01 0.165E+02 -.205E+02 -.518E-01 -.163E+00 0.922E+00 0.272E-04 0.103E-03 0.618E-04
-.107E+02 -.294E+02 0.368E+02 0.105E+02 0.306E+02 -.389E+02 -.606E+00 -.164E+01 0.244E+01 -.270E-04 0.558E-04 -.537E-05
-.334E+02 -.320E+02 -.216E+02 0.358E+02 0.341E+02 0.252E+02 -.181E+01 -.178E+01 -.256E+01 0.529E-04 0.592E-04 -.235E-04
0.128E+02 -.311E+02 -.341E+01 -.123E+02 0.306E+02 0.868E+00 0.231E+00 0.799E-01 -.930E+00 0.524E-04 0.240E-03 -.184E-03
-----------------------------------------------------------------------------------------------
0.231E+02 -.165E+01 -.177E+02 -.160E-13 0.000E+00 -.130E-13 -.231E+02 0.167E+01 0.177E+02 0.791E-03 0.205E-02 0.607E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71000 2.27142 4.86322 -0.464681 -0.265648 0.067918
5.63548 4.60746 3.84511 -0.081513 -1.326029 0.151131
3.30318 3.57825 6.67233 -0.312836 2.866676 1.877925
3.32302 6.15220 5.71088 1.075717 -0.588481 -0.563133
3.32283 2.30626 5.77112 0.082625 -1.990420 -1.243242
6.03517 3.06387 4.41002 0.092746 0.392335 -0.228200
2.79172 5.15731 6.99154 1.549404 0.048632 -2.796187
5.15778 6.07787 4.21939 -1.510279 1.531755 0.741232
3.33243 1.13989 6.67738 0.041567 -0.295263 -0.044089
2.16614 2.28333 4.84219 -0.055935 -0.049480 -0.145864
6.64798 2.34698 3.27480 0.076125 0.031599 -0.123880
6.96619 3.22608 5.54853 0.116536 0.097916 0.094346
1.33794 5.14167 6.95839 -0.661852 0.075340 0.277250
3.44243 5.55974 8.22241 0.092108 0.129390 0.760309
3.44904 8.16724 3.84223 -0.554360 -0.154074 3.302681
5.39496 6.89358 2.95327 -0.882820 -0.423432 0.295986
5.89848 6.74975 5.23044 0.639125 0.327484 1.049078
3.18609 8.00228 5.27733 0.758326 -0.408300 -3.473262
-----------------------------------------------------------------------------------
total drift: -0.006687 0.015371 -0.012060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -85.6662699318 eV
energy without entropy= -85.6900620281 energy(sigma->0) = -85.67420063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.005 4.224
2 1.241 2.965 0.005 4.211
3 1.236 2.998 0.005 4.239
4 1.266 2.785 0.004 4.055
5 0.678 0.999 0.346 2.023
6 0.676 0.959 0.302 1.936
7 0.680 0.935 0.268 1.883
8 0.696 0.870 0.218 1.784
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.156 0.001 0.000 0.156
14 0.156 0.001 0.000 0.157
15 0.107 0.000 0.000 0.107
16 0.143 0.001 0.000 0.144
17 0.158 0.001 0.000 0.159
18 0.089 0.000 0.000 0.090
--------------------------------------------------
tot 9.13 15.50 1.15 25.78
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.379
User time (sec): 163.563
System time (sec): 0.816
Elapsed time (sec): 164.532
Maximum memory used (kb): 894864.
Average memory used (kb): N/A
Minor page faults: 176786
Major page faults: 0
Voluntary context switches: 2664