./iterations/neb0_image02_iter11_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 20:58:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.239 0.475- 5 1.64 6 1.65
2 0.558 0.474 0.370- 6 1.67 8 1.68
3 0.332 0.377 0.661- 7 1.62 5 1.67
4 0.285 0.638 0.615- 18 1.05 7 1.61
5 0.329 0.245 0.560- 9 1.49 10 1.49 1 1.64 3 1.67
6 0.602 0.326 0.434- 11 1.50 12 1.50 1 1.65 2 1.67
7 0.271 0.516 0.720- 14 1.50 13 1.50 4 1.61 3 1.62
8 0.517 0.637 0.378- 16 1.49 15 1.51 17 1.51 2 1.68
9 0.320 0.123 0.645- 5 1.49
10 0.214 0.256 0.466- 5 1.49
11 0.673 0.246 0.329- 6 1.50
12 0.688 0.344 0.555- 6 1.50
13 0.123 0.494 0.736- 7 1.50
14 0.343 0.537 0.850- 7 1.50
15 0.386 0.705 0.349- 8 1.51
16 0.601 0.702 0.274- 8 1.49
17 0.566 0.686 0.513- 8 1.51
18 0.335 0.729 0.600- 4 1.05
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)
0.468184390 0.239062000 0.474755840
0.557979030 0.474313560 0.370436570
0.331524130 0.377235110 0.661273200
0.285164050 0.637563060 0.615299910
0.328654030 0.244728670 0.560100530
0.602082710 0.325782610 0.433528960
0.270998940 0.515846280 0.720209080
0.517224220 0.637109860 0.378404710
0.320453930 0.123096550 0.645014660
0.213918800 0.255996880 0.466093740
0.673019820 0.245555580 0.329138110
0.687869190 0.343968270 0.554865280
0.123130120 0.493999880 0.736408080
0.342729340 0.537288840 0.849978030
0.385604480 0.704883660 0.348601470
0.600913370 0.701621900 0.273913610
0.566130980 0.685735300 0.512782890
0.334504610 0.728729950 0.600253350
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)
0.46818439 0.23906200 0.47475584
0.55797903 0.47431356 0.37043657
0.33152413 0.37723511 0.66127320
0.28516405 0.63756306 0.61529991
0.32865403 0.24472867 0.56010053
0.60208271 0.32578261 0.43352896
0.27099894 0.51584628 0.72020908
0.51722422 0.63710986 0.37840471
0.32045393 0.12309655 0.64501466
0.21391880 0.25599688 0.46609374
0.67301982 0.24555558 0.32913811
0.68786919 0.34396827 0.55486528
0.12313012 0.49399988 0.73640808
0.34272934 0.53728884 0.84997803
0.38560448 0.70488366 0.34860147
0.60091337 0.70162190 0.27391361
0.56613098 0.68573530 0.51278289
0.33450461 0.72872995 0.60025335
position of ions in cartesian coordinates (Angst):
4.68184390 2.39062000 4.74755840
5.57979030 4.74313560 3.70436570
3.31524130 3.77235110 6.61273200
2.85164050 6.37563060 6.15299910
3.28654030 2.44728670 5.60100530
6.02082710 3.25782610 4.33528960
2.70998940 5.15846280 7.20209080
5.17224220 6.37109860 3.78404710
3.20453930 1.23096550 6.45014660
2.13918800 2.55996880 4.66093740
6.73019820 2.45555580 3.29138110
6.87869190 3.43968270 5.54865280
1.23130120 4.93999880 7.36408080
3.42729340 5.37288840 8.49978030
3.85604480 7.04883660 3.48601470
6.00913370 7.01621900 2.73913610
5.66130980 6.85735300 5.12782890
3.34504610 7.28729950 6.00253350
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
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) : 0.3641101E+03 (-0.1426516E+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 = 870.68439652
-Hartree energ DENC = -2670.85617725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.59822024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00512240
eigenvalues EBANDS = -268.04624989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.11013001 eV
energy without entropy = 364.10500761 energy(sigma->0) = 364.10842255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3607949E+03 (-0.3477009E+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 = 870.68439652
-Hartree energ DENC = -2670.85617725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.59822024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323819
eigenvalues EBANDS = -628.83921907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31527662 eV
energy without entropy = 3.31203843 energy(sigma->0) = 3.31419723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9833400E+02 (-0.9799370E+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 = 870.68439652
-Hartree energ DENC = -2670.85617725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.59822024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02710607
eigenvalues EBANDS = -727.19708455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.01872098 eV
energy without entropy = -95.04582705 energy(sigma->0) = -95.02775634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4505067E+01 (-0.4495590E+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 = 870.68439652
-Hartree energ DENC = -2670.85617725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.59822024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04317951
eigenvalues EBANDS = -731.71822519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.52378818 eV
energy without entropy = -99.56696769 energy(sigma->0) = -99.53818135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9023696E-01 (-0.9017769E-01)
number of electron 49.9999956 magnetization
augmentation part 2.6712926 magnetization
Broyden mixing:
rms(total) = 0.22016E+01 rms(broyden)= 0.22005E+01
rms(prec ) = 0.27153E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2670.85617725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.59822024
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04305120
eigenvalues EBANDS = -731.80833383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.61402513 eV
energy without entropy = -99.65707633 energy(sigma->0) = -99.62837553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8595666E+01 (-0.3085999E+01)
number of electron 49.9999960 magnetization
augmentation part 2.1066567 magnetization
Broyden mixing:
rms(total) = 0.11490E+01 rms(broyden)= 0.11486E+01
rms(prec ) = 0.12838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
1.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2772.94657617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.27983830
PAW double counting = 3075.72773326 -3014.12855518
entropy T*S EENTRO = 0.02422913
eigenvalues EBANDS = -626.29457607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01835900 eV
energy without entropy = -91.04258813 energy(sigma->0) = -91.02643537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8186751E+00 (-0.1746881E+00)
number of electron 49.9999960 magnetization
augmentation part 2.0241964 magnetization
Broyden mixing:
rms(total) = 0.48090E+00 rms(broyden)= 0.48083E+00
rms(prec ) = 0.58866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1277 1.3931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2797.36189765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.24991420
PAW double counting = 4626.62946880 -4565.13649256
entropy T*S EENTRO = 0.02332937
eigenvalues EBANDS = -602.92355378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19968392 eV
energy without entropy = -90.22301329 energy(sigma->0) = -90.20746037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3822525E+00 (-0.6057616E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0463687 magnetization
Broyden mixing:
rms(total) = 0.16507E+00 rms(broyden)= 0.16506E+00
rms(prec ) = 0.22658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
2.1749 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2812.35232202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.48603350
PAW double counting = 5327.40487945 -5265.91673453
entropy T*S EENTRO = 0.02101135
eigenvalues EBANDS = -588.77984688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81743143 eV
energy without entropy = -89.83844277 energy(sigma->0) = -89.82443521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8363670E-01 (-0.1310835E-01)
number of electron 49.9999961 magnetization
augmentation part 2.0481951 magnetization
Broyden mixing:
rms(total) = 0.44430E-01 rms(broyden)= 0.44406E-01
rms(prec ) = 0.87007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
2.3761 1.0920 1.0920 1.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2828.04535364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48289548
PAW double counting = 5604.95208536 -5543.52243082
entropy T*S EENTRO = 0.02133611
eigenvalues EBANDS = -573.94187494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73379473 eV
energy without entropy = -89.75513084 energy(sigma->0) = -89.74090677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6503943E-02 (-0.3960558E-02)
number of electron 49.9999961 magnetization
augmentation part 2.0391075 magnetization
Broyden mixing:
rms(total) = 0.30918E-01 rms(broyden)= 0.30903E-01
rms(prec ) = 0.54852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
2.1852 2.1852 0.9003 1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2836.09880492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82987894
PAW double counting = 5641.53926781 -5580.12314251
entropy T*S EENTRO = 0.02297082
eigenvalues EBANDS = -566.21700864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72729079 eV
energy without entropy = -89.75026161 energy(sigma->0) = -89.73494773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3563299E-02 (-0.5876691E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0410220 magnetization
Broyden mixing:
rms(total) = 0.13072E-01 rms(broyden)= 0.13069E-01
rms(prec ) = 0.33503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.6181 2.1174 1.0359 1.0359 1.1562 1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2837.43339481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80307963
PAW double counting = 5593.56510959 -5532.12129824
entropy T*S EENTRO = 0.02232302
eigenvalues EBANDS = -564.88622098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73085409 eV
energy without entropy = -89.75317710 energy(sigma->0) = -89.73829509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3178193E-02 (-0.4981109E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0439402 magnetization
Broyden mixing:
rms(total) = 0.11376E-01 rms(broyden)= 0.11370E-01
rms(prec ) = 0.22779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
2.7268 2.7268 0.9800 1.1646 1.1646 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2839.96050729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87272962
PAW double counting = 5587.00877868 -5525.55166509
entropy T*S EENTRO = 0.02205898
eigenvalues EBANDS = -562.44497488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73403228 eV
energy without entropy = -89.75609126 energy(sigma->0) = -89.74138527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.3495770E-02 (-0.1467305E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0428714 magnetization
Broyden mixing:
rms(total) = 0.75231E-02 rms(broyden)= 0.75216E-02
rms(prec ) = 0.13967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
3.6017 2.4642 2.0996 0.9354 1.0720 1.0720 1.0538 1.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2841.29629603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87235865
PAW double counting = 5569.65065555 -5508.18883576
entropy T*S EENTRO = 0.02281963
eigenvalues EBANDS = -561.11777780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73752805 eV
energy without entropy = -89.76034768 energy(sigma->0) = -89.74513459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2569613E-02 (-0.8299072E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0421889 magnetization
Broyden mixing:
rms(total) = 0.49868E-02 rms(broyden)= 0.49857E-02
rms(prec ) = 0.85462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
3.9877 2.5457 2.2301 0.9874 0.9874 1.1104 1.1104 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2842.52142045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90791392
PAW double counting = 5581.87387905 -5520.41233275
entropy T*S EENTRO = 0.02282969
eigenvalues EBANDS = -559.93051483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74009766 eV
energy without entropy = -89.76292735 energy(sigma->0) = -89.74770756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2276336E-02 (-0.3789043E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0422352 magnetization
Broyden mixing:
rms(total) = 0.22384E-02 rms(broyden)= 0.22367E-02
rms(prec ) = 0.45862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
5.2321 2.6597 2.1850 1.7215 1.0292 1.0292 1.1184 1.1184 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2842.84319544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90964726
PAW double counting = 5581.97218826 -5520.51152323
entropy T*S EENTRO = 0.02266269
eigenvalues EBANDS = -559.61170125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74237400 eV
energy without entropy = -89.76503669 energy(sigma->0) = -89.74992823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1399704E-02 (-0.1748516E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0426992 magnetization
Broyden mixing:
rms(total) = 0.24098E-02 rms(broyden)= 0.24090E-02
rms(prec ) = 0.35656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
5.5682 2.7621 2.4935 1.5160 0.9230 1.0732 1.0732 1.1572 1.1572 1.0382
1.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2842.94963024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90375670
PAW double counting = 5580.97477919 -5519.51271833
entropy T*S EENTRO = 0.02269579
eigenvalues EBANDS = -559.50220453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74377370 eV
energy without entropy = -89.76646949 energy(sigma->0) = -89.75133896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.5508103E-03 (-0.7813106E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0423407 magnetization
Broyden mixing:
rms(total) = 0.12322E-02 rms(broyden)= 0.12315E-02
rms(prec ) = 0.19134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
6.2738 2.9371 2.4082 1.7514 1.7514 1.0384 1.0384 1.1618 1.1618 1.1040
0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2843.05397842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90688639
PAW double counting = 5583.34673302 -5521.88558695
entropy T*S EENTRO = 0.02277860
eigenvalues EBANDS = -559.40070486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74432451 eV
energy without entropy = -89.76710311 energy(sigma->0) = -89.75191738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4372859E-03 (-0.8036442E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0425242 magnetization
Broyden mixing:
rms(total) = 0.11359E-02 rms(broyden)= 0.11353E-02
rms(prec ) = 0.15057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
6.9340 3.4878 2.5538 2.1258 1.0311 1.0311 1.3031 0.9508 0.9508 1.0774
1.0774 1.0487 1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2842.98572429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90199019
PAW double counting = 5582.33938571 -5520.87747564
entropy T*S EENTRO = 0.02277750
eigenvalues EBANDS = -559.46526299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74476180 eV
energy without entropy = -89.76753930 energy(sigma->0) = -89.75235430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6825716E-04 (-0.5769830E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0425527 magnetization
Broyden mixing:
rms(total) = 0.67372E-03 rms(broyden)= 0.67365E-03
rms(prec ) = 0.92145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9335
7.1653 3.8500 2.5282 2.2832 1.3748 1.3748 1.4851 1.0497 1.0497 1.0949
1.0949 0.9178 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2842.98156102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90132118
PAW double counting = 5582.39158649 -5520.92971331
entropy T*S EENTRO = 0.02277933
eigenvalues EBANDS = -559.46879043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74483006 eV
energy without entropy = -89.76760939 energy(sigma->0) = -89.75242317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.9806699E-04 (-0.4284628E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0425750 magnetization
Broyden mixing:
rms(total) = 0.90779E-03 rms(broyden)= 0.90684E-03
rms(prec ) = 0.11750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9176
7.4079 4.1568 2.6613 2.4330 1.7860 1.0856 1.0856 0.9962 0.9962 1.1422
1.1422 1.0259 1.0259 0.9354 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2842.96691134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90075062
PAW double counting = 5582.27048333 -5520.80865702
entropy T*S EENTRO = 0.02275668
eigenvalues EBANDS = -559.48289811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74492812 eV
energy without entropy = -89.76768480 energy(sigma->0) = -89.75251368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2522689E-04 (-0.7635492E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0425248 magnetization
Broyden mixing:
rms(total) = 0.29152E-03 rms(broyden)= 0.29129E-03
rms(prec ) = 0.38575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
7.5929 4.4077 2.5718 2.5718 1.8224 1.0635 1.0635 1.5887 1.0283 1.0283
1.1456 1.1456 0.9908 0.9908 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2842.96910651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90122552
PAW double counting = 5582.46676889 -5521.00511702
entropy T*S EENTRO = 0.02277146
eigenvalues EBANDS = -559.48104340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74495335 eV
energy without entropy = -89.76772481 energy(sigma->0) = -89.75254384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1828922E-04 (-0.1037802E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0425141 magnetization
Broyden mixing:
rms(total) = 0.22534E-03 rms(broyden)= 0.22469E-03
rms(prec ) = 0.28559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
7.7357 4.7339 2.8300 2.5548 2.0881 1.6508 1.0657 1.0657 1.0079 1.0079
1.0991 1.0991 0.9367 0.9367 0.8864 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2842.96631163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90112797
PAW double counting = 5582.31095046 -5520.84928307
entropy T*S EENTRO = 0.02276622
eigenvalues EBANDS = -559.48376929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74497164 eV
energy without entropy = -89.76773786 energy(sigma->0) = -89.75256038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7713301E-05 (-0.2353623E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0425141 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.68439652
-Hartree energ DENC = -2842.96735455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90122327
PAW double counting = 5582.20850545 -5520.74683398
entropy T*S EENTRO = 0.02276571
eigenvalues EBANDS = -559.48283297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74497935 eV
energy without entropy = -89.76774507 energy(sigma->0) = -89.75256792
--------------------------------------------------------------------------------------------------------
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 -79.6923 2 -79.5694 3 -79.5944 4 -79.7371 5 -93.2167
6 -93.1985 7 -92.9213 8 -92.8726 9 -39.8094 10 -39.7854
11 -39.6289 12 -39.6054 13 -39.3131 14 -39.4794 15 -39.9116
16 -39.3098 17 -39.6065 18 -43.5310
E-fermi : -5.6794 XC(G=0): -2.6589 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1068 2.00000
2 -23.8220 2.00000
3 -23.4195 2.00000
4 -23.2128 2.00000
5 -14.0935 2.00000
6 -13.4422 2.00000
7 -12.7570 2.00000
8 -11.6222 2.00000
9 -10.5286 2.00000
10 -9.7919 2.00000
11 -9.3922 2.00000
12 -9.1834 2.00000
13 -8.8887 2.00000
14 -8.5151 2.00000
15 -8.4422 2.00000
16 -8.0833 2.00000
17 -7.7370 2.00000
18 -7.4692 2.00000
19 -7.0881 2.00000
20 -6.8985 2.00000
21 -6.8254 2.00000
22 -6.3652 2.00001
23 -6.2140 2.00103
24 -6.0021 2.04488
25 -5.8275 1.94640
26 -0.4583 -0.00000
27 0.0136 0.00000
28 0.4130 0.00000
29 0.5810 0.00000
30 0.7073 0.00000
31 1.1348 0.00000
32 1.3478 0.00000
33 1.4317 0.00000
34 1.5116 0.00000
35 1.7290 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1071 2.00000
2 -23.8225 2.00000
3 -23.4200 2.00000
4 -23.2133 2.00000
5 -14.0938 2.00000
6 -13.4426 2.00000
7 -12.7573 2.00000
8 -11.6227 2.00000
9 -10.5281 2.00000
10 -9.7918 2.00000
11 -9.3946 2.00000
12 -9.1841 2.00000
13 -8.8886 2.00000
14 -8.5143 2.00000
15 -8.4425 2.00000
16 -8.0839 2.00000
17 -7.7385 2.00000
18 -7.4701 2.00000
19 -7.0903 2.00000
20 -6.9002 2.00000
21 -6.8264 2.00000
22 -6.3660 2.00001
23 -6.2146 2.00102
24 -5.9974 2.04707
25 -5.8334 1.96374
26 -0.4441 -0.00000
27 0.0778 0.00000
28 0.5163 0.00000
29 0.6436 0.00000
30 0.7307 0.00000
31 0.8714 0.00000
32 1.2032 0.00000
33 1.4051 0.00000
34 1.6008 0.00000
35 1.6672 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1073 2.00000
2 -23.8226 2.00000
3 -23.4199 2.00000
4 -23.2133 2.00000
5 -14.0926 2.00000
6 -13.4426 2.00000
7 -12.7601 2.00000
8 -11.6229 2.00000
9 -10.5244 2.00000
10 -9.7911 2.00000
11 -9.3925 2.00000
12 -9.1879 2.00000
13 -8.8879 2.00000
14 -8.5186 2.00000
15 -8.4447 2.00000
16 -8.0847 2.00000
17 -7.7395 2.00000
18 -7.4691 2.00000
19 -7.0897 2.00000
20 -6.8986 2.00000
21 -6.8182 2.00000
22 -6.3687 2.00001
23 -6.2146 2.00102
24 -6.0003 2.04574
25 -5.8247 1.93736
26 -0.4365 -0.00000
27 -0.0102 0.00000
28 0.4008 0.00000
29 0.6027 0.00000
30 0.7738 0.00000
31 1.0099 0.00000
32 1.1573 0.00000
33 1.4203 0.00000
34 1.4673 0.00000
35 1.6640 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1073 2.00000
2 -23.8225 2.00000
3 -23.4200 2.00000
4 -23.2132 2.00000
5 -14.0938 2.00000
6 -13.4423 2.00000
7 -12.7574 2.00000
8 -11.6229 2.00000
9 -10.5283 2.00000
10 -9.7925 2.00000
11 -9.3934 2.00000
12 -9.1835 2.00000
13 -8.8892 2.00000
14 -8.5153 2.00000
15 -8.4416 2.00000
16 -8.0845 2.00000
17 -7.7377 2.00000
18 -7.4701 2.00000
19 -7.0902 2.00000
20 -6.8985 2.00000
21 -6.8255 2.00000
22 -6.3663 2.00001
23 -6.2142 2.00103
24 -6.0026 2.04469
25 -5.8298 1.95343
26 -0.4474 -0.00000
27 0.0911 0.00000
28 0.4113 0.00000
29 0.6361 0.00000
30 0.7030 0.00000
31 1.0187 0.00000
32 1.1995 0.00000
33 1.4782 0.00000
34 1.5451 0.00000
35 1.5929 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1072 2.00000
2 -23.8225 2.00000
3 -23.4201 2.00000
4 -23.2133 2.00000
5 -14.0925 2.00000
6 -13.4426 2.00000
7 -12.7602 2.00000
8 -11.6228 2.00000
9 -10.5236 2.00000
10 -9.7906 2.00000
11 -9.3945 2.00000
12 -9.1882 2.00000
13 -8.8872 2.00000
14 -8.5173 2.00000
15 -8.4445 2.00000
16 -8.0846 2.00000
17 -7.7401 2.00000
18 -7.4690 2.00000
19 -7.0913 2.00000
20 -6.8994 2.00000
21 -6.8186 2.00000
22 -6.3687 2.00001
23 -6.2146 2.00102
24 -5.9946 2.04837
25 -5.8297 1.95305
26 -0.4319 -0.00000
27 0.0347 0.00000
28 0.5283 0.00000
29 0.6415 0.00000
30 0.8784 0.00000
31 0.8975 0.00000
32 1.1321 0.00000
33 1.2749 0.00000
34 1.5194 0.00000
35 1.5528 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1071 2.00000
2 -23.8224 2.00000
3 -23.4199 2.00000
4 -23.2134 2.00000
5 -14.0925 2.00000
6 -13.4424 2.00000
7 -12.7602 2.00000
8 -11.6231 2.00000
9 -10.5239 2.00000
10 -9.7914 2.00000
11 -9.3932 2.00000
12 -9.1877 2.00000
13 -8.8878 2.00000
14 -8.5183 2.00000
15 -8.4436 2.00000
16 -8.0854 2.00000
17 -7.7395 2.00000
18 -7.4693 2.00000
19 -7.0909 2.00000
20 -6.8979 2.00000
21 -6.8176 2.00000
22 -6.3691 2.00001
23 -6.2141 2.00103
24 -5.9997 2.04602
25 -5.8257 1.94062
26 -0.4144 -0.00000
27 0.0032 0.00000
28 0.4247 0.00000
29 0.6613 0.00000
30 0.8557 0.00000
31 0.9416 0.00000
32 1.0632 0.00000
33 1.2829 0.00000
34 1.5612 0.00000
35 1.6964 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1072 2.00000
2 -23.8225 2.00000
3 -23.4200 2.00000
4 -23.2133 2.00000
5 -14.0938 2.00000
6 -13.4424 2.00000
7 -12.7574 2.00000
8 -11.6228 2.00000
9 -10.5275 2.00000
10 -9.7920 2.00000
11 -9.3954 2.00000
12 -9.1839 2.00000
13 -8.8885 2.00000
14 -8.5140 2.00000
15 -8.4414 2.00000
16 -8.0845 2.00000
17 -7.7385 2.00000
18 -7.4702 2.00000
19 -7.0917 2.00000
20 -6.8993 2.00000
21 -6.8254 2.00000
22 -6.3663 2.00001
23 -6.2143 2.00103
24 -5.9970 2.04726
25 -5.8349 1.96808
26 -0.4356 -0.00000
27 0.1196 0.00000
28 0.5657 0.00000
29 0.6176 0.00000
30 0.8764 0.00000
31 0.8884 0.00000
32 1.2089 0.00000
33 1.2683 0.00000
34 1.4611 0.00000
35 1.6173 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1068 2.00000
2 -23.8221 2.00000
3 -23.4196 2.00000
4 -23.2129 2.00000
5 -14.0924 2.00000
6 -13.4423 2.00000
7 -12.7599 2.00000
8 -11.6226 2.00000
9 -10.5228 2.00000
10 -9.7906 2.00000
11 -9.3949 2.00000
12 -9.1876 2.00000
13 -8.8868 2.00000
14 -8.5167 2.00000
15 -8.4430 2.00000
16 -8.0850 2.00000
17 -7.7399 2.00000
18 -7.4686 2.00000
19 -7.0920 2.00000
20 -6.8978 2.00000
21 -6.8172 2.00000
22 -6.3687 2.00001
23 -6.2136 2.00105
24 -5.9937 2.04880
25 -5.8308 1.95618
26 -0.4124 -0.00000
27 0.0453 0.00000
28 0.5385 0.00000
29 0.6026 0.00000
30 0.9554 0.00000
31 0.9791 0.00000
32 1.2047 0.00000
33 1.3298 0.00000
34 1.4773 0.00000
35 1.5938 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
13.680 -16.762 -0.043 -0.022 0.005 0.054 0.028 -0.006
-16.762 20.568 0.055 0.028 -0.006 -0.069 -0.036 0.008
-0.043 0.055 -10.249 0.011 -0.036 12.660 -0.014 0.049
-0.022 0.028 0.011 -10.249 0.060 -0.014 12.661 -0.080
0.005 -0.006 -0.036 0.060 -10.350 0.049 -0.080 12.795
0.054 -0.069 12.660 -0.014 0.049 -15.558 0.019 -0.065
0.028 -0.036 -0.014 12.661 -0.080 0.019 -15.559 0.108
-0.006 0.008 0.049 -0.080 12.795 -0.065 0.108 -15.740
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.150 0.077 -0.018 0.061 0.031 -0.007
0.574 0.140 0.140 0.071 -0.015 0.028 0.014 -0.003
0.150 0.140 2.264 -0.019 0.070 0.279 -0.014 0.050
0.077 0.071 -0.019 2.290 -0.119 -0.014 0.284 -0.082
-0.018 -0.015 0.070 -0.119 2.468 0.050 -0.082 0.417
0.061 0.028 0.279 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.007 -0.003 0.050 -0.082 0.417 0.014 -0.023 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 -51.21963 1049.30119 -127.39921 -81.91670 -48.03499 -592.71486
Hartree 714.11749 1442.67931 686.16816 -61.28746 -20.16469 -430.10917
E(xc) -203.72454 -202.66953 -203.84476 0.06069 -0.06069 -0.34421
Local -1249.81385 -3035.97324 -1153.58884 148.19962 64.05093 1010.50586
n-local 16.25028 16.03248 15.49374 -1.15963 -1.23103 0.33051
augment 7.80495 6.09742 8.36902 -0.23989 0.32168 0.43685
Kinetic 754.79633 707.77074 763.88345 -3.19522 5.64494 10.79956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2559194 -9.2285868 -3.3853753 0.4614097 0.5261451 -1.0954696
in kB -6.8187375 -14.7858326 -5.4239716 0.7392602 0.8429778 -1.7551365
external PRESSURE = -9.0095139 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.180E+03 0.639E+02 0.332E+02 -.197E+03 -.730E+02 -.195E+01 0.175E+02 0.902E+01 -.181E-03 0.630E-03 0.756E-03
-.716E+02 -.441E+02 0.132E+03 0.731E+02 0.415E+02 -.145E+03 -.217E+01 0.261E+01 0.140E+02 0.535E-03 -.234E-03 -.745E-03
0.188E+02 0.577E+02 -.126E+03 -.611E+01 -.613E+02 0.134E+03 -.124E+02 0.263E+01 -.819E+01 -.466E-04 -.200E-03 0.269E-03
0.823E+02 -.153E+03 0.193E+02 -.982E+02 0.147E+03 -.377E+02 0.172E+02 0.877E+01 0.171E+02 -.627E-03 0.121E-03 0.760E-05
0.119E+03 0.130E+03 -.336E+01 -.121E+03 -.132E+03 0.278E+01 0.244E+01 0.289E+01 0.111E+01 -.161E-02 0.233E-03 0.128E-02
-.161E+03 0.593E+02 0.213E+02 0.165E+03 -.615E+02 -.201E+02 -.375E+01 0.276E+01 -.143E+01 0.124E-02 0.189E-02 -.870E-03
0.807E+02 -.351E+02 -.153E+03 -.825E+02 0.350E+02 0.156E+03 0.129E+01 -.442E-01 -.225E+01 0.584E-04 0.191E-03 -.510E-03
-.186E+01 -.127E+03 0.464E+02 0.561E+01 0.134E+03 -.468E+02 -.240E+01 -.713E+01 0.489E+00 0.360E-03 -.985E-03 -.147E-03
0.119E+02 0.421E+02 -.258E+02 -.120E+02 -.447E+02 0.277E+02 0.168E+00 0.259E+01 -.184E+01 -.122E-03 -.718E-04 0.890E-04
0.442E+02 0.122E+02 0.284E+02 -.467E+02 -.120E+02 -.305E+02 0.244E+01 -.250E+00 0.202E+01 -.142E-03 -.180E-04 0.669E-04
-.327E+02 0.273E+02 0.323E+02 0.341E+02 -.288E+02 -.344E+02 -.150E+01 0.172E+01 0.219E+01 0.145E-03 -.419E-05 -.994E-04
-.415E+02 0.285E+01 -.312E+02 0.432E+02 -.239E+01 0.336E+02 -.179E+01 -.357E+00 -.253E+01 0.130E-03 0.581E-04 0.237E-04
0.491E+02 0.143E+01 -.190E+02 -.519E+02 -.176E+01 0.194E+02 0.302E+01 0.449E+00 -.304E+00 -.241E-04 -.105E-04 -.129E-04
-.116E+02 -.109E+02 -.473E+02 0.129E+02 0.114E+02 0.498E+02 -.149E+01 -.392E+00 -.269E+01 0.506E-05 0.119E-04 0.234E-04
0.255E+02 -.267E+02 0.225E+02 -.282E+02 0.273E+02 -.230E+02 0.251E+01 -.150E+01 0.652E+00 -.215E-04 0.748E-04 0.309E-06
-.229E+02 -.270E+02 0.308E+02 0.249E+02 0.283E+02 -.330E+02 -.174E+01 -.137E+01 0.219E+01 0.446E-04 0.267E-04 -.333E-04
-.246E+02 -.283E+02 -.240E+02 0.254E+02 0.292E+02 0.265E+02 -.106E+01 -.928E+00 -.260E+01 0.134E-04 0.264E-04 0.140E-04
-.278E+02 -.851E+02 0.598E+01 0.293E+02 0.876E+02 -.623E+01 -.284E+01 -.552E+01 0.110E+01 -.254E-03 -.340E-03 0.986E-04
-----------------------------------------------------------------------------------------------
0.406E+01 -.245E+02 -.281E+02 -.284E-13 0.426E-13 0.355E-13 -.405E+01 0.245E+02 0.281E+02 -.494E-03 0.140E-02 0.211E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68184 2.39062 4.74756 0.075738 -0.022570 -0.064553
5.57979 4.74314 3.70437 -0.589426 0.005404 0.199790
3.31524 3.77235 6.61273 0.293198 -1.047273 -0.729383
2.85164 6.37563 6.15300 1.255864 3.274109 -1.292462
3.28654 2.44729 5.60101 0.066410 0.719781 0.523429
6.02083 3.25783 4.33529 -0.261645 0.605363 -0.251025
2.70999 5.15846 7.20209 -0.481611 -0.127849 0.871570
5.17224 6.37110 3.78405 1.341442 0.002771 0.042641
3.20454 1.23097 6.45015 -0.014441 -0.047284 -0.024097
2.13919 2.55997 4.66094 -0.025031 -0.024472 -0.006636
6.73020 2.45556 3.29138 -0.111090 0.233663 0.058796
6.87869 3.43968 5.54865 -0.098052 0.097910 -0.122331
1.23130 4.94000 7.36408 0.212303 0.123457 0.087431
3.42729 5.37289 8.49978 -0.103501 0.144088 -0.117570
3.85604 7.04884 3.48601 -0.192794 -0.880479 0.193169
6.00913 7.01622 2.73914 0.200360 -0.017448 -0.077261
5.66131 6.85735 5.12783 -0.257484 -0.023652 -0.147858
3.34505 7.28730 6.00253 -1.310240 -3.015519 0.856349
-----------------------------------------------------------------------------------
total drift: 0.009407 -0.006476 -0.000576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7449793516 eV
energy without entropy= -89.7677450658 energy(sigma->0) = -89.75256792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.216
2 1.230 2.951 0.004 4.185
3 1.234 2.977 0.004 4.216
4 1.231 2.947 0.006 4.185
5 0.671 0.948 0.298 1.917
6 0.668 0.932 0.290 1.890
7 0.670 0.968 0.330 1.967
8 0.679 0.951 0.191 1.821
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.147 0.001 0.000 0.148
16 0.153 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.129 0.004 0.000 0.133
--------------------------------------------------
tot 9.10 15.66 1.13 25.89
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 164.351
User time (sec): 163.423
System time (sec): 0.928
Elapsed time (sec): 164.525
Maximum memory used (kb): 888376.
Average memory used (kb): N/A
Minor page faults: 178318
Major page faults: 0
Voluntary context switches: 5788