./iterations/neb0_image03_iter10_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 20:55:24
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 0.469 0.235 0.479- 5 1.63 6 1.64
2 0.558 0.470 0.376- 6 1.67 8 1.72
3 0.331 0.375 0.664- 7 1.64 5 1.70
4 0.304 0.637 0.601- 18 1.03 7 1.61
5 0.330 0.238 0.564- 9 1.48 10 1.48 1 1.63 3 1.70
6 0.602 0.320 0.436- 11 1.49 12 1.50 1 1.64 2 1.67
7 0.275 0.522 0.709- 14 1.52 13 1.52 4 1.61 3 1.64
8 0.512 0.635 0.389- 16 1.48 17 1.51 15 1.71 2 1.72
9 0.325 0.120 0.653- 5 1.48
10 0.215 0.247 0.472- 5 1.48
11 0.671 0.242 0.328- 6 1.49
12 0.691 0.337 0.555- 6 1.50
13 0.125 0.500 0.724- 7 1.52
14 0.344 0.544 0.843- 7 1.52
15 0.377 0.735 0.360- 8 1.71
16 0.585 0.698 0.277- 8 1.48
17 0.574 0.682 0.519- 8 1.51
18 0.324 0.737 0.584- 4 1.03
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)
0.468605990 0.234660680 0.478677320
0.558225490 0.469663360 0.375781070
0.331458780 0.374996060 0.664352770
0.304084950 0.637112510 0.600995990
0.330013810 0.237681690 0.563645230
0.602370520 0.319959480 0.435832610
0.274695770 0.521893330 0.709090540
0.512075180 0.635255310 0.389260470
0.324613380 0.119794270 0.652548010
0.214545400 0.246968290 0.471722980
0.670506210 0.241917810 0.328365080
0.690930690 0.337099150 0.555103020
0.124666720 0.500134060 0.723770390
0.343764800 0.543517900 0.842621290
0.376668800 0.734832480 0.359945500
0.584787380 0.698107980 0.277051050
0.574425620 0.682159160 0.518686260
0.323646650 0.736764440 0.583608400
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)
0.46860599 0.23466068 0.47867732
0.55822549 0.46966336 0.37578107
0.33145878 0.37499606 0.66435277
0.30408495 0.63711251 0.60099599
0.33001381 0.23768169 0.56364523
0.60237052 0.31995948 0.43583261
0.27469577 0.52189333 0.70909054
0.51207518 0.63525531 0.38926047
0.32461338 0.11979427 0.65254801
0.21454540 0.24696829 0.47172298
0.67050621 0.24191781 0.32836508
0.69093069 0.33709915 0.55510302
0.12466672 0.50013406 0.72377039
0.34376480 0.54351790 0.84262129
0.37666880 0.73483248 0.35994550
0.58478738 0.69810798 0.27705105
0.57442562 0.68215916 0.51868626
0.32364665 0.73676444 0.58360840
position of ions in cartesian coordinates (Angst):
4.68605990 2.34660680 4.78677320
5.58225490 4.69663360 3.75781070
3.31458780 3.74996060 6.64352770
3.04084950 6.37112510 6.00995990
3.30013810 2.37681690 5.63645230
6.02370520 3.19959480 4.35832610
2.74695770 5.21893330 7.09090540
5.12075180 6.35255310 3.89260470
3.24613380 1.19794270 6.52548010
2.14545400 2.46968290 4.71722980
6.70506210 2.41917810 3.28365080
6.90930690 3.37099150 5.55103020
1.24666720 5.00134060 7.23770390
3.43764800 5.43517900 8.42621290
3.76668800 7.34832480 3.59945500
5.84787380 6.98107980 2.77051050
5.74425620 6.82159160 5.18686260
3.23646650 7.36764440 5.83608400
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4067 (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) : 0.3634003E+03 (-0.1424210E+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 = 884.67334106
-Hartree energ DENC = -2688.65737080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42801599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01071237
eigenvalues EBANDS = -264.75781767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.40027420 eV
energy without entropy = 363.41098657 energy(sigma->0) = 363.40384499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3583724E+03 (-0.3455395E+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 = 884.67334106
-Hartree energ DENC = -2688.65737080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42801599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00466252
eigenvalues EBANDS = -623.14563662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.02783014 eV
energy without entropy = 5.02316763 energy(sigma->0) = 5.02627597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9892571E+02 (-0.9853696E+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 = 884.67334106
-Hartree energ DENC = -2688.65737080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42801599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01241704
eigenvalues EBANDS = -722.07910203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.89788074 eV
energy without entropy = -93.91029779 energy(sigma->0) = -93.90201976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4754026E+01 (-0.4739955E+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 = 884.67334106
-Hartree energ DENC = -2688.65737080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42801599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -726.83230709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.65190655 eV
energy without entropy = -98.66350285 energy(sigma->0) = -98.65577199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1016436E+00 (-0.1015935E+00)
number of electron 49.9999920 magnetization
augmentation part 2.6760527 magnetization
Broyden mixing:
rms(total) = 0.21721E+01 rms(broyden)= 0.21709E+01
rms(prec ) = 0.26897E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2688.65737080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42801599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -726.93395064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.75355019 eV
energy without entropy = -98.76514639 energy(sigma->0) = -98.75741559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8567568E+01 (-0.3108726E+01)
number of electron 49.9999930 magnetization
augmentation part 2.1030050 magnetization
Broyden mixing:
rms(total) = 0.11246E+01 rms(broyden)= 0.11241E+01
rms(prec ) = 0.12587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
1.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2789.95461112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.03845547
PAW double counting = 3023.61334632 -2961.98017374
entropy T*S EENTRO = 0.03067836
eigenvalues EBANDS = -622.24216996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18598241 eV
energy without entropy = -90.21666077 energy(sigma->0) = -90.19620853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7799802E+00 (-0.1735510E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0202119 magnetization
Broyden mixing:
rms(total) = 0.47798E+00 rms(broyden)= 0.47792E+00
rms(prec ) = 0.58715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
1.1376 1.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2812.85767819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.89178003
PAW double counting = 4481.08596778 -4419.53607028
entropy T*S EENTRO = 0.03035016
eigenvalues EBANDS = -600.32884401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40600225 eV
energy without entropy = -89.43635241 energy(sigma->0) = -89.41611897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3776659E+00 (-0.6109893E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0456698 magnetization
Broyden mixing:
rms(total) = 0.17144E+00 rms(broyden)= 0.17141E+00
rms(prec ) = 0.23723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
2.1352 1.0851 1.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2826.88549799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06701048
PAW double counting = 5130.44624088 -5068.89160610
entropy T*S EENTRO = 0.02861691
eigenvalues EBANDS = -587.10159274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02833630 eV
energy without entropy = -89.05695321 energy(sigma->0) = -89.03787527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8196184E-01 (-0.1333005E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0435850 magnetization
Broyden mixing:
rms(total) = 0.57238E-01 rms(broyden)= 0.57183E-01
rms(prec ) = 0.10420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
2.2517 1.1070 1.1070 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2842.04158383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02063826
PAW double counting = 5385.33683594 -5323.84166987
entropy T*S EENTRO = 0.02647696
eigenvalues EBANDS = -572.75556419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94637446 eV
energy without entropy = -88.97285142 energy(sigma->0) = -88.95520011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1202950E-01 (-0.2065189E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0389204 magnetization
Broyden mixing:
rms(total) = 0.37172E-01 rms(broyden)= 0.37165E-01
rms(prec ) = 0.72745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
2.2691 1.6912 1.0231 1.0231 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2846.68852368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24616522
PAW double counting = 5415.02552556 -5353.53983920
entropy T*S EENTRO = 0.02885046
eigenvalues EBANDS = -568.31501558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93434496 eV
energy without entropy = -88.96319543 energy(sigma->0) = -88.94396178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3165224E-02 (-0.2135656E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0418621 magnetization
Broyden mixing:
rms(total) = 0.42039E-01 rms(broyden)= 0.41960E-01
rms(prec ) = 0.73477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.3629 2.0443 1.0475 1.0475 0.7291 0.7291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2851.13633197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37747419
PAW double counting = 5391.27344192 -5329.76859248
entropy T*S EENTRO = 0.03005420
eigenvalues EBANDS = -564.02204829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93751019 eV
energy without entropy = -88.96756438 energy(sigma->0) = -88.94752825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.2004252E-02 (-0.4870018E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0378244 magnetization
Broyden mixing:
rms(total) = 0.15881E-01 rms(broyden)= 0.15824E-01
rms(prec ) = 0.32752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.4933 2.4933 1.1271 1.1271 0.9254 0.7474 0.7474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2853.14476030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44160662
PAW double counting = 5389.83455723 -5328.32896442
entropy T*S EENTRO = 0.02906586
eigenvalues EBANDS = -562.07550319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93550593 eV
energy without entropy = -88.96457179 energy(sigma->0) = -88.94519455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3869421E-02 (-0.4037417E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0411805 magnetization
Broyden mixing:
rms(total) = 0.16593E-01 rms(broyden)= 0.16586E-01
rms(prec ) = 0.30811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
2.6042 2.6042 1.1017 1.1017 1.0431 0.9304 0.7426 0.7426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2854.46366256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44281030
PAW double counting = 5367.40083715 -5305.87663886
entropy T*S EENTRO = 0.02885856
eigenvalues EBANDS = -560.78007220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93937536 eV
energy without entropy = -88.96823391 energy(sigma->0) = -88.94899487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.2122870E-02 (-0.1288587E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0394811 magnetization
Broyden mixing:
rms(total) = 0.90848E-02 rms(broyden)= 0.90470E-02
rms(prec ) = 0.17167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
3.3388 2.6405 1.6251 1.0158 1.0158 1.0463 1.0463 0.7335 0.7335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2855.85184818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47804801
PAW double counting = 5368.06460910 -5306.53906813
entropy T*S EENTRO = 0.02887502
eigenvalues EBANDS = -559.43060630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94149823 eV
energy without entropy = -88.97037325 energy(sigma->0) = -88.95112323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.3171421E-02 (-0.7374389E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0395741 magnetization
Broyden mixing:
rms(total) = 0.42752E-02 rms(broyden)= 0.42731E-02
rms(prec ) = 0.80814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
4.1131 2.5760 2.1640 1.0712 1.0712 0.9520 0.9592 0.9592 0.7401 0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2856.82926581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48449723
PAW double counting = 5363.70442350 -5302.17638523
entropy T*S EENTRO = 0.02925014
eigenvalues EBANDS = -558.46568174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94466965 eV
energy without entropy = -88.97391979 energy(sigma->0) = -88.95441969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2076437E-02 (-0.6572656E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0383511 magnetization
Broyden mixing:
rms(total) = 0.43505E-02 rms(broyden)= 0.43466E-02
rms(prec ) = 0.73269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
4.8470 2.6222 2.2864 1.1242 1.1242 1.1878 1.1168 1.1168 0.7465 0.7465
0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2857.42517195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50007390
PAW double counting = 5369.53925266 -5308.01415930
entropy T*S EENTRO = 0.02941925
eigenvalues EBANDS = -557.88465291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94674608 eV
energy without entropy = -88.97616534 energy(sigma->0) = -88.95655250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1567002E-02 (-0.3283934E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0391519 magnetization
Broyden mixing:
rms(total) = 0.20195E-02 rms(broyden)= 0.20170E-02
rms(prec ) = 0.32227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
5.3672 2.6191 2.6191 1.3357 1.3357 1.1078 1.1078 0.9731 0.9731 0.9235
0.7527 0.7527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2857.43000556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48873810
PAW double counting = 5367.37749515 -5305.85124339
entropy T*S EENTRO = 0.02926612
eigenvalues EBANDS = -557.87105577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94831308 eV
energy without entropy = -88.97757920 energy(sigma->0) = -88.95806846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5375028E-03 (-0.8246832E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0392526 magnetization
Broyden mixing:
rms(total) = 0.21182E-02 rms(broyden)= 0.21177E-02
rms(prec ) = 0.31380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
6.2281 3.0479 2.4077 1.9805 1.0472 1.0472 1.1275 1.1275 0.7480 0.7480
1.0336 0.8483 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2857.48509229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48840833
PAW double counting = 5368.62113510 -5307.09502942
entropy T*S EENTRO = 0.02925494
eigenvalues EBANDS = -557.81601951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94885059 eV
energy without entropy = -88.97810553 energy(sigma->0) = -88.95860223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2640872E-03 (-0.5838080E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0393164 magnetization
Broyden mixing:
rms(total) = 0.11584E-02 rms(broyden)= 0.11538E-02
rms(prec ) = 0.18573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
6.3887 2.9836 2.4075 2.0012 1.0158 1.0158 0.7465 0.7465 1.0474 1.0474
1.1128 1.1128 1.0101 0.8196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2857.45914429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48557173
PAW double counting = 5368.47296529 -5306.94671615
entropy T*S EENTRO = 0.02929722
eigenvalues EBANDS = -557.83958073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94911467 eV
energy without entropy = -88.97841190 energy(sigma->0) = -88.95888041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.1353617E-03 (-0.2322040E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0391695 magnetization
Broyden mixing:
rms(total) = 0.75212E-03 rms(broyden)= 0.75167E-03
rms(prec ) = 0.11729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7658
6.9517 3.4939 2.3971 2.3971 1.6220 1.0381 1.0381 1.0879 1.0879 0.7472
0.7472 1.0690 1.0690 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2857.47325995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48633318
PAW double counting = 5368.61918182 -5307.09297436
entropy T*S EENTRO = 0.02931798
eigenvalues EBANDS = -557.82634097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94925004 eV
energy without entropy = -88.97856802 energy(sigma->0) = -88.95902270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1626380E-03 (-0.1663897E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0391188 magnetization
Broyden mixing:
rms(total) = 0.41314E-03 rms(broyden)= 0.41284E-03
rms(prec ) = 0.60545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
7.4233 4.1303 2.5141 2.4674 1.7841 1.0176 1.0176 1.0804 1.0804 0.7472
0.7472 1.0951 1.0951 1.0294 0.8545 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2857.46944646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48606096
PAW double counting = 5368.68438496 -5307.15793007
entropy T*S EENTRO = 0.02930810
eigenvalues EBANDS = -557.83028243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94941267 eV
energy without entropy = -88.97872078 energy(sigma->0) = -88.95918204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3829884E-04 (-0.4125331E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0390975 magnetization
Broyden mixing:
rms(total) = 0.19607E-03 rms(broyden)= 0.19497E-03
rms(prec ) = 0.29110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
7.6646 4.2669 2.5022 2.5022 1.9331 1.9331 1.0453 1.0453 1.1033 1.1033
0.7474 0.7474 1.0185 1.0185 1.0443 0.9315 0.8234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2857.46581976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48609814
PAW double counting = 5368.67521262 -5307.14877725
entropy T*S EENTRO = 0.02930163
eigenvalues EBANDS = -557.83395862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94945097 eV
energy without entropy = -88.97875261 energy(sigma->0) = -88.95921818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2605937E-04 (-0.4781090E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0391331 magnetization
Broyden mixing:
rms(total) = 0.22062E-03 rms(broyden)= 0.22045E-03
rms(prec ) = 0.29667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
7.8016 4.4930 2.6957 2.4579 1.9654 1.9654 1.0341 1.0341 1.1249 1.1249
0.7473 0.7473 1.0709 1.0709 0.9851 0.9851 0.8705 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2857.45784462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48579824
PAW double counting = 5368.29480687 -5306.76841877
entropy T*S EENTRO = 0.02930119
eigenvalues EBANDS = -557.84161219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94947703 eV
energy without entropy = -88.97877822 energy(sigma->0) = -88.95924409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3259210E-05 (-0.9579337E-07)
number of electron 49.9999931 magnetization
augmentation part 2.0391331 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 884.67334106
-Hartree energ DENC = -2857.45923500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48591799
PAW double counting = 5368.26777639 -5306.74140835
entropy T*S EENTRO = 0.02930531
eigenvalues EBANDS = -557.84032890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.94948029 eV
energy without entropy = -88.97878560 energy(sigma->0) = -88.95924873
--------------------------------------------------------------------------------------------------------
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 -79.7796 2 -79.4991 3 -79.4523 4 -79.9638 5 -93.2830
6 -93.1957 7 -93.0161 8 -93.1033 9 -39.9502 10 -39.9079
11 -39.6833 12 -39.6261 13 -39.2731 14 -39.2826 15 -39.2910
16 -39.2004 17 -39.6001 18 -43.8698
E-fermi : -5.5932 XC(G=0): -2.6679 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1572 2.00000
2 -24.0036 2.00000
3 -23.2697 2.00000
4 -23.0911 2.00000
5 -14.1302 2.00000
6 -13.5205 2.00000
7 -12.7695 2.00000
8 -11.5865 2.00000
9 -10.4244 2.00000
10 -9.8072 2.00000
11 -9.3721 2.00000
12 -9.1186 2.00000
13 -8.8413 2.00000
14 -8.5967 2.00000
15 -8.4014 2.00000
16 -7.9932 2.00000
17 -7.6494 2.00000
18 -7.3854 2.00000
19 -7.0832 2.00000
20 -6.9506 2.00000
21 -6.8670 2.00000
22 -6.3669 2.00000
23 -5.9933 2.01594
24 -5.7939 2.05098
25 -5.7349 1.92589
26 -1.0697 -0.00000
27 0.0087 0.00000
28 0.3527 0.00000
29 0.5546 0.00000
30 0.6188 0.00000
31 0.9658 0.00000
32 1.2982 0.00000
33 1.3911 0.00000
34 1.5159 0.00000
35 1.6423 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1577 2.00000
2 -24.0041 2.00000
3 -23.2702 2.00000
4 -23.0917 2.00000
5 -14.1305 2.00000
6 -13.5209 2.00000
7 -12.7697 2.00000
8 -11.5870 2.00000
9 -10.4233 2.00000
10 -9.8078 2.00000
11 -9.3744 2.00000
12 -9.1193 2.00000
13 -8.8411 2.00000
14 -8.5957 2.00000
15 -8.4019 2.00000
16 -7.9939 2.00000
17 -7.6508 2.00000
18 -7.3870 2.00000
19 -7.0842 2.00000
20 -6.9517 2.00000
21 -6.8683 2.00000
22 -6.3677 2.00000
23 -5.9901 2.01679
24 -5.7942 2.05135
25 -5.7403 1.94347
26 -1.0623 -0.00000
27 0.0838 0.00000
28 0.4498 0.00000
29 0.5934 0.00000
30 0.6426 0.00000
31 0.7929 0.00000
32 1.0927 0.00000
33 1.4379 0.00000
34 1.4783 0.00000
35 1.5983 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1577 2.00000
2 -24.0042 2.00000
3 -23.2701 2.00000
4 -23.0917 2.00000
5 -14.1285 2.00000
6 -13.5222 2.00000
7 -12.7723 2.00000
8 -11.5873 2.00000
9 -10.4185 2.00000
10 -9.8066 2.00000
11 -9.3725 2.00000
12 -9.1263 2.00000
13 -8.8397 2.00000
14 -8.5989 2.00000
15 -8.4040 2.00000
16 -7.9954 2.00000
17 -7.6511 2.00000
18 -7.3863 2.00000
19 -7.0820 2.00000
20 -6.9451 2.00000
21 -6.8650 2.00000
22 -6.3675 2.00000
23 -5.9963 2.01520
24 -5.7933 2.05044
25 -5.7328 1.91860
26 -1.0414 -0.00000
27 -0.0872 0.00000
28 0.3342 0.00000
29 0.5559 0.00000
30 0.6122 0.00000
31 1.0255 0.00000
32 1.1780 0.00000
33 1.3611 0.00000
34 1.5296 0.00000
35 1.6088 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1579 2.00000
2 -24.0041 2.00000
3 -23.2701 2.00000
4 -23.0916 2.00000
5 -14.1305 2.00000
6 -13.5208 2.00000
7 -12.7698 2.00000
8 -11.5871 2.00000
9 -10.4242 2.00000
10 -9.8076 2.00000
11 -9.3731 2.00000
12 -9.1188 2.00000
13 -8.8417 2.00000
14 -8.5974 2.00000
15 -8.4013 2.00000
16 -7.9935 2.00000
17 -7.6503 2.00000
18 -7.3866 2.00000
19 -7.0850 2.00000
20 -6.9509 2.00000
21 -6.8666 2.00000
22 -6.3676 2.00000
23 -5.9942 2.01572
24 -5.7934 2.05046
25 -5.7377 1.93493
26 -1.0678 -0.00000
27 0.0821 0.00000
28 0.3704 0.00000
29 0.5365 0.00000
30 0.6517 0.00000
31 0.9626 0.00000
32 1.1103 0.00000
33 1.4204 0.00000
34 1.5248 0.00000
35 1.6180 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1577 2.00000
2 -24.0041 2.00000
3 -23.2702 2.00000
4 -23.0916 2.00000
5 -14.1284 2.00000
6 -13.5223 2.00000
7 -12.7723 2.00000
8 -11.5873 2.00000
9 -10.4171 2.00000
10 -9.8068 2.00000
11 -9.3743 2.00000
12 -9.1266 2.00000
13 -8.8391 2.00000
14 -8.5975 2.00000
15 -8.4040 2.00000
16 -7.9955 2.00000
17 -7.6519 2.00000
18 -7.3869 2.00000
19 -7.0823 2.00000
20 -6.9454 2.00000
21 -6.8657 2.00000
22 -6.3676 2.00000
23 -5.9924 2.01619
24 -5.7928 2.04991
25 -5.7374 1.93398
26 -1.0388 -0.00000
27 -0.0486 0.00000
28 0.4932 0.00000
29 0.5255 0.00000
30 0.7581 0.00000
31 0.9007 0.00000
32 1.0797 0.00000
33 1.2990 0.00000
34 1.4804 0.00000
35 1.5457 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1577 2.00000
2 -24.0041 2.00000
3 -23.2700 2.00000
4 -23.0917 2.00000
5 -14.1285 2.00000
6 -13.5222 2.00000
7 -12.7723 2.00000
8 -11.5875 2.00000
9 -10.4180 2.00000
10 -9.8068 2.00000
11 -9.3730 2.00000
12 -9.1261 2.00000
13 -8.8395 2.00000
14 -8.5993 2.00000
15 -8.4033 2.00000
16 -7.9952 2.00000
17 -7.6515 2.00000
18 -7.3868 2.00000
19 -7.0832 2.00000
20 -6.9445 2.00000
21 -6.8640 2.00000
22 -6.3676 2.00000
23 -5.9962 2.01521
24 -5.7923 2.04937
25 -5.7346 1.92475
26 -1.0391 -0.00000
27 -0.0787 0.00000
28 0.3894 0.00000
29 0.6041 0.00000
30 0.7372 0.00000
31 0.9064 0.00000
32 1.0414 0.00000
33 1.2930 0.00000
34 1.5170 0.00000
35 1.6764 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1577 2.00000
2 -24.0041 2.00000
3 -23.2702 2.00000
4 -23.0916 2.00000
5 -14.1304 2.00000
6 -13.5209 2.00000
7 -12.7697 2.00000
8 -11.5871 2.00000
9 -10.4229 2.00000
10 -9.8079 2.00000
11 -9.3749 2.00000
12 -9.1191 2.00000
13 -8.8408 2.00000
14 -8.5959 2.00000
15 -8.4014 2.00000
16 -7.9937 2.00000
17 -7.6512 2.00000
18 -7.3873 2.00000
19 -7.0851 2.00000
20 -6.9513 2.00000
21 -6.8672 2.00000
22 -6.3675 2.00000
23 -5.9900 2.01682
24 -5.7931 2.05014
25 -5.7423 1.94978
26 -1.0607 -0.00000
27 0.1137 0.00000
28 0.4981 0.00000
29 0.5428 0.00000
30 0.7106 0.00000
31 0.8911 0.00000
32 1.2204 0.00000
33 1.2483 0.00000
34 1.4409 0.00000
35 1.5749 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1573 2.00000
2 -24.0037 2.00000
3 -23.2698 2.00000
4 -23.0912 2.00000
5 -14.1283 2.00000
6 -13.5219 2.00000
7 -12.7720 2.00000
8 -11.5871 2.00000
9 -10.4165 2.00000
10 -9.8067 2.00000
11 -9.3745 2.00000
12 -9.1261 2.00000
13 -8.8384 2.00000
14 -8.5974 2.00000
15 -8.4031 2.00000
16 -7.9948 2.00000
17 -7.6519 2.00000
18 -7.3866 2.00000
19 -7.0827 2.00000
20 -6.9446 2.00000
21 -6.8640 2.00000
22 -6.3671 2.00000
23 -5.9917 2.01638
24 -5.7914 2.04832
25 -5.7390 1.93938
26 -1.0361 -0.00000
27 -0.0440 0.00000
28 0.5051 0.00000
29 0.5427 0.00000
30 0.8003 0.00000
31 0.9643 0.00000
32 1.2318 0.00000
33 1.3099 0.00000
34 1.4248 0.00000
35 1.5835 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
13.694 -16.780 -0.041 -0.022 0.006 0.051 0.028 -0.007
-16.780 20.591 0.052 0.028 -0.007 -0.065 -0.035 0.009
-0.041 0.052 -10.264 0.012 -0.037 12.681 -0.016 0.050
-0.022 0.028 0.012 -10.267 0.062 -0.016 12.685 -0.082
0.006 -0.007 -0.037 0.062 -10.368 0.050 -0.082 12.820
0.051 -0.065 12.681 -0.016 0.050 -15.586 0.021 -0.067
0.028 -0.035 -0.016 12.685 -0.082 0.021 -15.592 0.111
-0.007 0.009 0.050 -0.082 12.820 -0.067 0.111 -15.774
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.144 0.077 -0.021 0.059 0.031 -0.008
0.581 0.142 0.132 0.070 -0.017 0.027 0.014 -0.003
0.144 0.132 2.271 -0.023 0.073 0.279 -0.016 0.051
0.077 0.070 -0.023 2.297 -0.125 -0.016 0.287 -0.084
-0.021 -0.017 0.073 -0.125 2.481 0.051 -0.084 0.421
0.059 0.027 0.279 -0.016 0.051 0.039 -0.005 0.015
0.031 0.014 -0.016 0.287 -0.084 -0.005 0.042 -0.024
-0.008 -0.003 0.051 -0.084 0.421 0.015 -0.024 0.080
------------------------ 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 -72.79602 1119.61092 -162.14364 -84.93494 -72.64427 -614.21585
Hartree 700.66801 1499.32572 657.47072 -59.09613 -30.61328 -439.68766
E(xc) -203.17345 -201.99555 -203.32524 -0.08584 -0.07239 -0.38034
Local -1216.75974 -3159.11406 -1089.94852 146.10002 97.30469 1040.23018
n-local 14.22580 15.16749 15.64655 -0.78133 -1.96252 0.26141
augment 8.13880 5.87261 8.35510 0.12350 0.43329 0.50352
Kinetic 756.84586 699.98054 762.99062 2.16429 7.28937 10.85392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3176910 -13.6192750 -3.4213584 3.4895763 -0.2651013 -2.4348145
in kB -8.5198840 -21.8204937 -5.4816228 5.5909200 -0.4247393 -3.9010046
external PRESSURE = -11.9406668 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.179E+03 0.626E+02 0.339E+02 -.195E+03 -.716E+02 -.213E+01 0.164E+02 0.885E+01 0.310E-03 -.859E-03 -.519E-03
-.746E+02 -.484E+02 0.135E+03 0.772E+02 0.487E+02 -.149E+03 -.365E+01 0.561E+00 0.148E+02 0.120E-03 0.554E-03 -.210E-04
0.278E+02 0.605E+02 -.136E+03 -.164E+02 -.662E+02 0.146E+03 -.112E+02 0.460E+01 -.111E+02 0.161E-03 -.435E-03 -.218E-03
0.661E+02 -.143E+03 0.157E+02 -.678E+02 0.132E+03 -.342E+02 0.223E+01 0.139E+02 0.171E+02 0.759E-03 0.104E-02 -.459E-03
0.120E+03 0.128E+03 -.111E+02 -.122E+03 -.130E+03 0.102E+02 0.215E+01 0.389E+01 0.192E+01 0.698E-03 -.525E-03 -.615E-03
-.163E+03 0.614E+02 0.247E+02 0.166E+03 -.631E+02 -.238E+02 -.364E+01 0.252E+01 -.118E+01 -.274E-03 -.946E-03 0.263E-03
0.900E+02 -.439E+02 -.145E+03 -.919E+02 0.433E+02 0.149E+03 0.139E+01 -.151E+00 -.269E+01 0.775E-04 0.148E-03 -.239E-04
0.322E+01 -.118E+03 0.485E+02 0.457E+01 0.126E+03 -.494E+02 -.725E+01 -.790E+01 0.573E+00 0.114E-03 0.103E-02 -.236E-03
0.111E+02 0.412E+02 -.276E+02 -.113E+02 -.439E+02 0.296E+02 0.106E+00 0.255E+01 -.198E+01 0.293E-04 -.102E-03 -.724E-04
0.446E+02 0.128E+02 0.276E+02 -.473E+02 -.126E+02 -.297E+02 0.252E+01 -.227E+00 0.201E+01 0.224E-04 -.846E-04 -.387E-04
-.322E+02 0.269E+02 0.335E+02 0.335E+02 -.284E+02 -.358E+02 -.145E+01 0.167E+01 0.228E+01 -.877E-05 -.929E-04 0.727E-05
-.422E+02 0.337E+01 -.306E+02 0.440E+02 -.297E+01 0.330E+02 -.186E+01 -.357E+00 -.250E+01 0.144E-04 -.321E-04 -.250E-04
0.490E+02 -.383E+00 -.175E+02 -.515E+02 0.241E+00 0.178E+02 0.289E+01 0.482E+00 -.285E+00 -.145E-03 -.313E-05 0.213E-04
-.101E+02 -.119E+02 -.478E+02 0.112E+02 0.125E+02 0.500E+02 -.138E+01 -.339E+00 -.263E+01 0.768E-04 0.746E-04 0.122E-03
0.198E+02 -.272E+02 0.226E+02 -.203E+02 0.265E+02 -.225E+02 0.148E+01 -.132E+01 0.478E+00 0.159E-03 0.386E-04 -.240E-06
-.206E+02 -.267E+02 0.332E+02 0.225E+02 0.280E+02 -.358E+02 -.150E+01 -.140E+01 0.240E+01 -.187E-04 0.781E-04 0.731E-04
-.286E+02 -.276E+02 -.234E+02 0.296E+02 0.284E+02 0.257E+02 -.130E+01 -.911E+00 -.252E+01 -.271E-04 0.957E-04 -.140E-03
-.543E+01 -.930E+02 0.866E+01 0.615E+01 0.967E+02 -.918E+01 -.127E+01 -.644E+01 0.135E+01 0.122E-03 0.235E-03 -.108E-03
-----------------------------------------------------------------------------------------------
0.239E+02 -.276E+02 -.268E+02 0.204E-13 0.000E+00 -.462E-13 -.239E+02 0.276E+02 0.269E+02 0.219E-02 0.215E-03 -.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68606 2.34661 4.78677 0.186250 -0.219107 -0.162108
5.58225 4.69663 3.75781 -0.995987 0.809175 0.275876
3.31459 3.74996 6.64353 0.171477 -1.128399 -1.147576
3.04085 6.37113 6.00996 0.588551 2.674327 -1.356211
3.30014 2.37682 5.63645 -0.013555 1.551541 1.074070
6.02371 3.19959 4.35833 -0.271123 0.828090 -0.237877
2.74696 5.21893 7.09091 -0.583002 -0.754422 1.516466
5.12075 6.35255 3.89260 0.537591 0.606558 -0.387034
3.24613 1.19794 6.52548 -0.024925 -0.157450 0.033601
2.14545 2.46968 4.71723 -0.127791 -0.058599 -0.105902
6.70506 2.41918 3.28365 -0.086686 0.175799 0.044949
6.90931 3.37099 5.55103 -0.082427 0.041804 -0.084032
1.24667 5.00134 7.23770 0.417270 0.340391 -0.023290
3.43765 5.43518 8.42621 -0.281619 0.214550 -0.403598
3.76669 7.34832 3.59946 1.017477 -1.962634 0.566845
5.84787 6.98108 2.77051 0.421074 -0.123348 -0.212453
5.74426 6.82159 5.18686 -0.326587 -0.094955 -0.214720
3.23647 7.36764 5.83608 -0.545987 -2.743320 0.822993
-----------------------------------------------------------------------------------
total drift: 0.006383 -0.001546 0.014794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.9494802917 eV
energy without entropy= -88.9787856004 energy(sigma->0) = -88.95924873
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.222
2 1.233 2.931 0.004 4.167
3 1.235 2.956 0.004 4.195
4 1.227 2.966 0.006 4.199
5 0.672 0.943 0.291 1.906
6 0.669 0.935 0.292 1.896
7 0.665 0.951 0.324 1.940
8 0.672 0.887 0.167 1.727
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.149 0.001 0.000 0.149
14 0.149 0.001 0.000 0.149
15 0.130 0.000 0.000 0.131
16 0.154 0.001 0.000 0.154
17 0.148 0.001 0.000 0.149
18 0.131 0.004 0.000 0.135
--------------------------------------------------
tot 9.08 15.56 1.09 25.73
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 168.062
User time (sec): 167.302
System time (sec): 0.760
Elapsed time (sec): 168.362
Maximum memory used (kb): 896896.
Average memory used (kb): N/A
Minor page faults: 121307
Major page faults: 0
Voluntary context switches: 4268