./iterations/neb0_image06_iter111_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:39:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.226 0.491- 5 1.64 6 1.64
2 0.554 0.472 0.412- 6 1.62 8 1.63
3 0.324 0.353 0.677- 7 1.64 5 1.65
4 0.357 0.581 0.534- 7 1.65 8 1.69
5 0.330 0.223 0.577- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.597 0.320 0.448- 11 1.48 12 1.49 2 1.62 1 1.64
7 0.295 0.515 0.672- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.496 0.621 0.446- 17 1.49 16 1.50 2 1.63 4 1.69
9 0.328 0.099 0.658- 5 1.48
10 0.215 0.228 0.483- 5 1.48
11 0.653 0.266 0.323- 6 1.48
12 0.696 0.324 0.560- 6 1.49
13 0.148 0.539 0.670- 7 1.49
14 0.359 0.576 0.791- 7 1.49
15 0.374 0.801 0.454-
16 0.495 0.680 0.308- 8 1.50
17 0.591 0.698 0.531- 8 1.49
18 0.329 0.751 0.496-
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)
0.470180070 0.226040380 0.491013000
0.553652430 0.471960210 0.412259430
0.323748730 0.353255700 0.677171070
0.356937000 0.580566440 0.533876790
0.330299760 0.223091870 0.576629020
0.597482780 0.320422060 0.448149970
0.294696260 0.514838130 0.671561500
0.496036390 0.620642760 0.445913300
0.327675310 0.099471660 0.658111550
0.214809410 0.228333250 0.483433880
0.653151120 0.265582210 0.322885700
0.695752690 0.323997010 0.560319060
0.147668880 0.539177830 0.669893090
0.359374240 0.575722010 0.791176520
0.373557820 0.800643580 0.453680890
0.494753120 0.679771810 0.307834800
0.591237330 0.697771410 0.530846070
0.329072760 0.751229650 0.496302350
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)
0.47018007 0.22604038 0.49101300
0.55365243 0.47196021 0.41225943
0.32374873 0.35325570 0.67717107
0.35693700 0.58056644 0.53387679
0.33029976 0.22309187 0.57662902
0.59748278 0.32042206 0.44814997
0.29469626 0.51483813 0.67156150
0.49603639 0.62064276 0.44591330
0.32767531 0.09947166 0.65811155
0.21480941 0.22833325 0.48343388
0.65315112 0.26558221 0.32288570
0.69575269 0.32399701 0.56031906
0.14766888 0.53917783 0.66989309
0.35937424 0.57572201 0.79117652
0.37355782 0.80064358 0.45368089
0.49475312 0.67977181 0.30783480
0.59123733 0.69777141 0.53084607
0.32907276 0.75122965 0.49630235
position of ions in cartesian coordinates (Angst):
4.70180070 2.26040380 4.91013000
5.53652430 4.71960210 4.12259430
3.23748730 3.53255700 6.77171070
3.56937000 5.80566440 5.33876790
3.30299760 2.23091870 5.76629020
5.97482780 3.20422060 4.48149970
2.94696260 5.14838130 6.71561500
4.96036390 6.20642760 4.45913300
3.27675310 0.99471660 6.58111550
2.14809410 2.28333250 4.83433880
6.53151120 2.65582210 3.22885700
6.95752690 3.23997010 5.60319060
1.47668880 5.39177830 6.69893090
3.59374240 5.75722010 7.91176520
3.73557820 8.00643580 4.53680890
4.94753120 6.79771810 3.07834800
5.91237330 6.97771410 5.30846070
3.29072760 7.51229650 4.96302350
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
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 : 632
total energy-change (2. order) : 0.3763698E+03 (-0.1431554E+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 = 1156.41447465
-Hartree energ DENC = -2945.32367549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65538854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00158381
eigenvalues EBANDS = -268.10278668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.36980282 eV
energy without entropy = 376.36821901 energy(sigma->0) = 376.36927488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3724403E+03 (-0.3604028E+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 = 1156.41447465
-Hartree energ DENC = -2945.32367549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65538854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01024032
eigenvalues EBANDS = -640.55171827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92952773 eV
energy without entropy = 3.91928741 energy(sigma->0) = 3.92611429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9950000E+02 (-0.9916937E+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 = 1156.41447465
-Hartree energ DENC = -2945.32367549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65538854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01668586
eigenvalues EBANDS = -740.05816828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57047674 eV
energy without entropy = -95.58716260 energy(sigma->0) = -95.57603869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4721085E+01 (-0.4710107E+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 = 1156.41447465
-Hartree energ DENC = -2945.32367549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65538854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02221191
eigenvalues EBANDS = -744.78477953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29156194 eV
energy without entropy = -100.31377384 energy(sigma->0) = -100.29896591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9675851E-01 (-0.9671018E-01)
number of electron 49.9999977 magnetization
augmentation part 2.7015179 magnetization
Broyden mixing:
rms(total) = 0.22694E+01 rms(broyden)= 0.22686E+01
rms(prec ) = 0.27702E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -2945.32367549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65538854
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02179769
eigenvalues EBANDS = -744.88112382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38832044 eV
energy without entropy = -100.41011813 energy(sigma->0) = -100.39558634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8614044E+01 (-0.3072896E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1379443 magnetization
Broyden mixing:
rms(total) = 0.11829E+01 rms(broyden)= 0.11826E+01
rms(prec ) = 0.13140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3047.92779155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.37461956
PAW double counting = 3161.19150238 -3099.58459452
entropy T*S EENTRO = 0.02912320
eigenvalues EBANDS = -638.90676125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77427633 eV
energy without entropy = -91.80339953 energy(sigma->0) = -91.78398406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8345153E+00 (-0.1723619E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0475066 magnetization
Broyden mixing:
rms(total) = 0.48049E+00 rms(broyden)= 0.48042E+00
rms(prec ) = 0.58477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.1218 1.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3075.47144246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52400679
PAW double counting = 4883.79146524 -4822.31771172
entropy T*S EENTRO = 0.02901474
eigenvalues EBANDS = -612.54471947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93976104 eV
energy without entropy = -90.96877577 energy(sigma->0) = -90.94943261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3782770E+00 (-0.5116190E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0667401 magnetization
Broyden mixing:
rms(total) = 0.16614E+00 rms(broyden)= 0.16613E+00
rms(prec ) = 0.22744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1932 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3091.41152030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77387862
PAW double counting = 5640.25533744 -5578.78712276
entropy T*S EENTRO = 0.02597612
eigenvalues EBANDS = -597.46765899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56148402 eV
energy without entropy = -90.58746014 energy(sigma->0) = -90.57014273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9022167E-01 (-0.1321130E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0694453 magnetization
Broyden mixing:
rms(total) = 0.41987E-01 rms(broyden)= 0.41967E-01
rms(prec ) = 0.86465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.3671 1.0974 1.0974 1.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3107.71983702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77430777
PAW double counting = 5950.18874043 -5888.77191633
entropy T*S EENTRO = 0.02355686
eigenvalues EBANDS = -582.01573989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47126235 eV
energy without entropy = -90.49481921 energy(sigma->0) = -90.47911464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.8936405E-02 (-0.3641849E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0607514 magnetization
Broyden mixing:
rms(total) = 0.29294E-01 rms(broyden)= 0.29283E-01
rms(prec ) = 0.55491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
2.3940 2.3940 0.9575 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3116.38064426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11272137
PAW double counting = 5962.53560942 -5901.13042342
entropy T*S EENTRO = 0.02371619
eigenvalues EBANDS = -573.67293109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46232595 eV
energy without entropy = -90.48604213 energy(sigma->0) = -90.47023134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4397746E-02 (-0.1403912E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0680459 magnetization
Broyden mixing:
rms(total) = 0.18084E-01 rms(broyden)= 0.18071E-01
rms(prec ) = 0.33648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
2.5784 2.2447 1.0481 1.0481 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3119.10396470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08590735
PAW double counting = 5887.16279484 -5825.71355672
entropy T*S EENTRO = 0.02533960
eigenvalues EBANDS = -570.97286990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46672369 eV
energy without entropy = -90.49206329 energy(sigma->0) = -90.47517022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1039704E-02 (-0.2711659E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0652146 magnetization
Broyden mixing:
rms(total) = 0.12027E-01 rms(broyden)= 0.12025E-01
rms(prec ) = 0.24657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
2.7290 2.7290 0.9552 1.2254 1.2254 1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3121.14686786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16603913
PAW double counting = 5906.39935347 -5844.95632303
entropy T*S EENTRO = 0.02492616
eigenvalues EBANDS = -569.00451711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46776340 eV
energy without entropy = -90.49268955 energy(sigma->0) = -90.47607211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4817823E-02 (-0.4553572E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0651884 magnetization
Broyden mixing:
rms(total) = 0.10209E-01 rms(broyden)= 0.10201E-01
rms(prec ) = 0.16119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
3.3023 2.5363 1.8541 1.1041 1.1041 0.9013 1.0168 1.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3123.02373231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17076625
PAW double counting = 5891.88463685 -5830.42745246
entropy T*S EENTRO = 0.02398163
eigenvalues EBANDS = -567.15040702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47258122 eV
energy without entropy = -90.49656285 energy(sigma->0) = -90.48057510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1581811E-02 (-0.6719533E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0645724 magnetization
Broyden mixing:
rms(total) = 0.74056E-02 rms(broyden)= 0.74051E-02
rms(prec ) = 0.11541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
4.0671 2.5777 2.1632 1.1350 1.1350 0.9475 0.9475 1.0299 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3123.95464027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19886826
PAW double counting = 5902.19705046 -5840.74162014
entropy T*S EENTRO = 0.02438889
eigenvalues EBANDS = -566.24783607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47416303 eV
energy without entropy = -90.49855192 energy(sigma->0) = -90.48229266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2394469E-02 (-0.1068459E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0636689 magnetization
Broyden mixing:
rms(total) = 0.27850E-02 rms(broyden)= 0.27765E-02
rms(prec ) = 0.55685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8124
5.3990 2.7311 2.1596 1.5454 0.9605 0.9605 1.1054 1.1054 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.55153778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20755732
PAW double counting = 5903.81182063 -5842.35915629
entropy T*S EENTRO = 0.02502996
eigenvalues EBANDS = -565.65989718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47655750 eV
energy without entropy = -90.50158745 energy(sigma->0) = -90.48490082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2373004E-02 (-0.3347179E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0641003 magnetization
Broyden mixing:
rms(total) = 0.27097E-02 rms(broyden)= 0.27089E-02
rms(prec ) = 0.39949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7960
5.8882 2.7476 2.3370 1.6680 1.0488 1.0488 1.0792 1.0792 0.9044 0.9773
0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.64986790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19843287
PAW double counting = 5901.04899141 -5839.59643113
entropy T*S EENTRO = 0.02515911
eigenvalues EBANDS = -565.55484070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47893050 eV
energy without entropy = -90.50408961 energy(sigma->0) = -90.48731687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7012337E-03 (-0.3666315E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0640863 magnetization
Broyden mixing:
rms(total) = 0.18728E-02 rms(broyden)= 0.18727E-02
rms(prec ) = 0.27985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9338
6.8407 2.9726 2.2468 2.2468 1.0941 1.0941 1.2893 1.2893 0.9571 0.9571
1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.71969237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19937247
PAW double counting = 5901.80684272 -5840.35490407
entropy T*S EENTRO = 0.02509249
eigenvalues EBANDS = -565.48596882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47963174 eV
energy without entropy = -90.50472422 energy(sigma->0) = -90.48799590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.8646189E-03 (-0.2133035E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0641829 magnetization
Broyden mixing:
rms(total) = 0.15597E-02 rms(broyden)= 0.15578E-02
rms(prec ) = 0.20509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8795
7.0311 3.3394 2.5955 2.1099 1.1082 1.1082 1.1136 1.1136 0.9305 1.0092
1.0092 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.65044613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19423518
PAW double counting = 5901.57192067 -5840.11984863
entropy T*S EENTRO = 0.02487683
eigenvalues EBANDS = -565.55086011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48049635 eV
energy without entropy = -90.50537318 energy(sigma->0) = -90.48878863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.7862078E-04 (-0.1977295E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0642053 magnetization
Broyden mixing:
rms(total) = 0.12168E-02 rms(broyden)= 0.12168E-02
rms(prec ) = 0.15585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
7.3191 3.5747 2.6490 2.1135 1.4824 1.0766 1.0766 1.0316 1.0316 1.1103
1.1103 0.9454 0.9336 0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.67545188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19523719
PAW double counting = 5901.90419700 -5840.45242747
entropy T*S EENTRO = 0.02497571
eigenvalues EBANDS = -565.52673137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48057498 eV
energy without entropy = -90.50555068 energy(sigma->0) = -90.48890021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.7888569E-04 (-0.3163583E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0641507 magnetization
Broyden mixing:
rms(total) = 0.49788E-03 rms(broyden)= 0.49635E-03
rms(prec ) = 0.68303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
7.5257 4.0182 2.5736 2.3620 1.6416 1.0981 1.0981 1.0445 1.0445 0.9401
0.9401 1.0490 1.0490 1.0140 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.67141785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19490769
PAW double counting = 5901.90697340 -5840.45513454
entropy T*S EENTRO = 0.02505412
eigenvalues EBANDS = -565.53066252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48065386 eV
energy without entropy = -90.50570798 energy(sigma->0) = -90.48900523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.6978278E-04 (-0.6205272E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0641779 magnetization
Broyden mixing:
rms(total) = 0.30896E-03 rms(broyden)= 0.30891E-03
rms(prec ) = 0.42183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
7.7935 4.3800 2.6105 2.4606 1.8215 1.0209 1.0209 1.0641 1.0641 1.4528
1.1152 1.1152 1.1213 0.9117 0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.64227943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19368552
PAW double counting = 5901.69148750 -5840.23941580
entropy T*S EENTRO = 0.02506164
eigenvalues EBANDS = -565.55888891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48072364 eV
energy without entropy = -90.50578528 energy(sigma->0) = -90.48907752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.3382963E-04 (-0.6017521E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0641700 magnetization
Broyden mixing:
rms(total) = 0.14576E-03 rms(broyden)= 0.14533E-03
rms(prec ) = 0.20846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9597
7.8572 4.7467 2.6851 2.6851 1.9268 1.9268 1.0197 1.0197 1.0631 1.0631
1.0998 1.0998 1.1547 1.1547 0.9423 0.9423 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.64427424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19398803
PAW double counting = 5901.79566347 -5840.34356573
entropy T*S EENTRO = 0.02508999
eigenvalues EBANDS = -565.55728484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48075747 eV
energy without entropy = -90.50584746 energy(sigma->0) = -90.48912080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.1313588E-04 (-0.1909786E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0641689 magnetization
Broyden mixing:
rms(total) = 0.12834E-03 rms(broyden)= 0.12829E-03
rms(prec ) = 0.16702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
7.9430 5.0150 2.9704 2.6108 1.9673 1.6190 1.0135 1.0135 1.0722 1.0722
1.3162 1.3162 1.1107 1.1107 0.9293 0.9293 0.9206 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.64958345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19427967
PAW double counting = 5901.79387655 -5840.34180588
entropy T*S EENTRO = 0.02508405
eigenvalues EBANDS = -565.55224739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48077061 eV
energy without entropy = -90.50585466 energy(sigma->0) = -90.48913196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1131040E-05 (-0.4496058E-07)
number of electron 49.9999982 magnetization
augmentation part 2.0641689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.41447465
-Hartree energ DENC = -3124.64949080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19428195
PAW double counting = 5901.80101652 -5840.34896283
entropy T*S EENTRO = 0.02508331
eigenvalues EBANDS = -565.55232574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48077174 eV
energy without entropy = -90.50585505 energy(sigma->0) = -90.48913284
--------------------------------------------------------------------------------------------------------
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 -79.6851 2 -79.6057 3 -79.6108 4 -79.6005 5 -93.0828
6 -93.0162 7 -93.0785 8 -93.3578 9 -39.7053 10 -39.6355
11 -39.6076 12 -39.6605 13 -39.5616 14 -39.5935 15 -40.5089
16 -39.7977 17 -39.8077 18 -40.9988
E-fermi : -5.7248 XC(G=0): -2.5613 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3119 2.00000
2 -23.7908 2.00000
3 -23.7051 2.00000
4 -23.1543 2.00000
5 -14.3325 2.00000
6 -13.1228 2.00000
7 -12.9978 2.00000
8 -11.2641 2.00000
9 -10.7301 2.00000
10 -9.9180 2.00000
11 -9.6051 2.00000
12 -9.2561 2.00000
13 -9.1594 2.00000
14 -8.8323 2.00000
15 -8.5503 2.00000
16 -8.3898 2.00000
17 -8.1235 2.00000
18 -7.5124 2.00000
19 -7.4597 2.00000
20 -7.0713 2.00000
21 -6.9847 2.00000
22 -6.3967 2.00002
23 -6.1933 2.00455
24 -6.0219 2.05660
25 -5.8726 1.94564
26 0.0543 0.00000
27 0.2599 0.00000
28 0.4660 0.00000
29 0.6442 0.00000
30 0.8773 0.00000
31 1.3589 0.00000
32 1.4185 0.00000
33 1.4574 0.00000
34 1.5934 0.00000
35 1.7057 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3122 2.00000
2 -23.7914 2.00000
3 -23.7057 2.00000
4 -23.1548 2.00000
5 -14.3326 2.00000
6 -13.1232 2.00000
7 -12.9981 2.00000
8 -11.2647 2.00000
9 -10.7302 2.00000
10 -9.9174 2.00000
11 -9.6062 2.00000
12 -9.2571 2.00000
13 -9.1606 2.00000
14 -8.8317 2.00000
15 -8.5513 2.00000
16 -8.3897 2.00000
17 -8.1239 2.00000
18 -7.5132 2.00000
19 -7.4609 2.00000
20 -7.0720 2.00000
21 -6.9858 2.00000
22 -6.3976 2.00002
23 -6.1941 2.00447
24 -6.0204 2.05724
25 -5.8772 1.95952
26 0.2395 0.00000
27 0.2561 0.00000
28 0.4433 0.00000
29 0.6843 0.00000
30 0.8430 0.00000
31 1.0126 0.00000
32 1.3993 0.00000
33 1.4212 0.00000
34 1.5950 0.00000
35 1.7496 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3123 2.00000
2 -23.7913 2.00000
3 -23.7056 2.00000
4 -23.1548 2.00000
5 -14.3311 2.00000
6 -13.1279 2.00000
7 -12.9981 2.00000
8 -11.2550 2.00000
9 -10.7241 2.00000
10 -9.9360 2.00000
11 -9.6116 2.00000
12 -9.2678 2.00000
13 -9.1574 2.00000
14 -8.8333 2.00000
15 -8.5472 2.00000
16 -8.3569 2.00000
17 -8.1377 2.00000
18 -7.5093 2.00000
19 -7.4498 2.00000
20 -7.0739 2.00000
21 -6.9839 2.00000
22 -6.3979 2.00002
23 -6.2191 2.00263
24 -6.0293 2.05326
25 -5.8648 1.91971
26 0.1507 0.00000
27 0.3380 0.00000
28 0.5012 0.00000
29 0.6227 0.00000
30 0.9552 0.00000
31 1.2374 0.00000
32 1.2908 0.00000
33 1.4433 0.00000
34 1.6704 0.00000
35 1.7052 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3124 2.00000
2 -23.7913 2.00000
3 -23.7056 2.00000
4 -23.1548 2.00000
5 -14.3326 2.00000
6 -13.1231 2.00000
7 -12.9981 2.00000
8 -11.2646 2.00000
9 -10.7305 2.00000
10 -9.9184 2.00000
11 -9.6056 2.00000
12 -9.2566 2.00000
13 -9.1608 2.00000
14 -8.8325 2.00000
15 -8.5496 2.00000
16 -8.3902 2.00000
17 -8.1246 2.00000
18 -7.5131 2.00000
19 -7.4606 2.00000
20 -7.0726 2.00000
21 -6.9837 2.00000
22 -6.3976 2.00002
23 -6.1954 2.00435
24 -6.0224 2.05634
25 -5.8743 1.95089
26 0.1996 0.00000
27 0.2509 0.00000
28 0.5311 0.00000
29 0.6398 0.00000
30 0.8249 0.00000
31 0.8810 0.00000
32 1.3633 0.00000
33 1.5305 0.00000
34 1.7023 0.00000
35 1.7962 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3122 2.00000
2 -23.7914 2.00000
3 -23.7056 2.00000
4 -23.1547 2.00000
5 -14.3311 2.00000
6 -13.1280 2.00000
7 -12.9981 2.00000
8 -11.2549 2.00000
9 -10.7236 2.00000
10 -9.9350 2.00000
11 -9.6122 2.00000
12 -9.2684 2.00000
13 -9.1582 2.00000
14 -8.8323 2.00000
15 -8.5477 2.00000
16 -8.3563 2.00000
17 -8.1379 2.00000
18 -7.5092 2.00000
19 -7.4505 2.00000
20 -7.0739 2.00000
21 -6.9843 2.00000
22 -6.3973 2.00002
23 -6.2193 2.00261
24 -6.0270 2.05429
25 -5.8686 1.93268
26 0.2883 0.00000
27 0.3951 0.00000
28 0.5901 0.00000
29 0.6290 0.00000
30 0.8875 0.00000
31 0.9496 0.00000
32 1.3292 0.00000
33 1.4399 0.00000
34 1.4992 0.00000
35 1.6707 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3123 2.00000
2 -23.7913 2.00000
3 -23.7056 2.00000
4 -23.1547 2.00000
5 -14.3311 2.00000
6 -13.1280 2.00000
7 -12.9980 2.00000
8 -11.2549 2.00000
9 -10.7240 2.00000
10 -9.9361 2.00000
11 -9.6116 2.00000
12 -9.2678 2.00000
13 -9.1585 2.00000
14 -8.8331 2.00000
15 -8.5461 2.00000
16 -8.3569 2.00000
17 -8.1383 2.00000
18 -7.5092 2.00000
19 -7.4497 2.00000
20 -7.0741 2.00000
21 -6.9822 2.00000
22 -6.3978 2.00002
23 -6.2201 2.00257
24 -6.0290 2.05340
25 -5.8658 1.92332
26 0.2407 0.00000
27 0.4268 0.00000
28 0.4519 0.00000
29 0.6535 0.00000
30 0.9587 0.00000
31 1.0214 0.00000
32 1.2776 0.00000
33 1.4259 0.00000
34 1.5916 0.00000
35 1.6437 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3122 2.00000
2 -23.7912 2.00000
3 -23.7057 2.00000
4 -23.1549 2.00000
5 -14.3326 2.00000
6 -13.1231 2.00000
7 -12.9981 2.00000
8 -11.2647 2.00000
9 -10.7301 2.00000
10 -9.9173 2.00000
11 -9.6062 2.00000
12 -9.2570 2.00000
13 -9.1616 2.00000
14 -8.8315 2.00000
15 -8.5500 2.00000
16 -8.3896 2.00000
17 -8.1245 2.00000
18 -7.5133 2.00000
19 -7.4610 2.00000
20 -7.0725 2.00000
21 -6.9842 2.00000
22 -6.3973 2.00002
23 -6.1953 2.00436
24 -6.0201 2.05739
25 -5.8783 1.96249
26 0.2300 0.00000
27 0.3070 0.00000
28 0.5712 0.00000
29 0.7300 0.00000
30 0.8462 0.00000
31 0.9660 0.00000
32 1.2238 0.00000
33 1.3992 0.00000
34 1.5291 0.00000
35 1.6549 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3118 2.00000
2 -23.7910 2.00000
3 -23.7053 2.00000
4 -23.1544 2.00000
5 -14.3310 2.00000
6 -13.1277 2.00000
7 -12.9979 2.00000
8 -11.2544 2.00000
9 -10.7232 2.00000
10 -9.9347 2.00000
11 -9.6120 2.00000
12 -9.2680 2.00000
13 -9.1589 2.00000
14 -8.8317 2.00000
15 -8.5462 2.00000
16 -8.3559 2.00000
17 -8.1380 2.00000
18 -7.5087 2.00000
19 -7.4497 2.00000
20 -7.0736 2.00000
21 -6.9823 2.00000
22 -6.3968 2.00002
23 -6.2200 2.00258
24 -6.0262 2.05466
25 -5.8691 1.93429
26 0.3009 0.00000
27 0.4545 0.00000
28 0.5680 0.00000
29 0.6591 0.00000
30 0.9768 0.00000
31 1.0698 0.00000
32 1.2427 0.00000
33 1.3051 0.00000
34 1.5530 0.00000
35 1.6295 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
13.678 -16.760 -0.043 -0.021 0.007 0.054 0.026 -0.008
-16.760 20.565 0.055 0.026 -0.008 -0.069 -0.033 0.011
-0.043 0.055 -10.252 0.014 -0.043 12.664 -0.019 0.057
-0.021 0.026 0.014 -10.249 0.059 -0.019 12.660 -0.079
0.007 -0.008 -0.043 0.059 -10.342 0.057 -0.079 12.785
0.054 -0.069 12.664 -0.019 0.057 -15.563 0.025 -0.076
0.026 -0.033 -0.019 12.660 -0.079 0.025 -15.558 0.106
-0.008 0.011 0.057 -0.079 12.785 -0.076 0.106 -15.726
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.152 0.072 -0.022 0.061 0.029 -0.009
0.575 0.141 0.140 0.067 -0.021 0.028 0.013 -0.004
0.152 0.140 2.277 -0.030 0.083 0.286 -0.020 0.058
0.072 0.067 -0.030 2.285 -0.122 -0.020 0.284 -0.082
-0.022 -0.021 0.083 -0.122 2.460 0.058 -0.082 0.410
0.061 0.028 0.286 -0.020 0.058 0.041 -0.006 0.016
0.029 0.013 -0.020 0.284 -0.082 -0.006 0.041 -0.023
-0.009 -0.004 0.058 -0.082 0.410 0.016 -0.023 0.076
------------------------ 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 104.30192 1307.97326 -255.86280 -66.40445 -108.31241 -728.66757
Hartree 824.50967 1725.78378 574.35948 -56.41047 -69.65782 -480.92096
E(xc) -204.78717 -204.03858 -205.14459 -0.09682 -0.17542 -0.65144
Local -1507.97405 -3590.41732 -908.68779 123.66639 173.35366 1187.59164
n-local 13.43587 14.99400 15.78868 1.26829 0.12460 0.42953
augment 7.82590 6.85473 7.86869 -0.22705 0.13636 0.67302
Kinetic 752.07090 733.15888 760.37989 -4.56207 4.82951 22.39766
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0838939 1.8418076 -3.7653697 -2.7661811 0.2984918 0.8518735
in kB -4.9409450 2.9509024 -6.0327900 -4.4319127 0.4782368 1.3648525
external PRESSURE = -2.6742775 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
-----------------------------------------------------------------------------------------------
-.436E+02 0.197E+03 0.664E+02 0.463E+02 -.214E+03 -.749E+02 -.268E+01 0.176E+02 0.841E+01 0.321E-03 -.581E-03 -.228E-03
-.133E+03 -.413E+02 0.150E+03 0.136E+03 0.427E+02 -.166E+03 -.189E+01 -.150E+01 0.149E+02 0.460E-03 -.109E-03 -.454E-03
0.727E+02 0.681E+02 -.201E+03 -.681E+02 -.743E+02 0.222E+03 -.460E+01 0.610E+01 -.204E+02 0.135E-03 -.453E-03 0.385E-03
0.113E+03 -.125E+03 0.246E+02 -.125E+03 0.129E+03 -.350E+02 0.124E+02 -.430E+01 0.103E+02 0.597E-03 0.728E-04 0.747E-04
0.117E+03 0.147E+03 -.107E+02 -.120E+03 -.149E+03 0.104E+02 0.258E+01 0.197E+01 0.369E+00 0.227E-03 -.506E-04 0.357E-04
-.173E+03 0.783E+02 0.378E+02 0.176E+03 -.784E+02 -.387E+02 -.295E+01 -.229E+00 0.816E+00 -.680E-04 -.187E-03 -.113E-03
0.105E+03 -.878E+02 -.139E+03 -.107E+03 0.893E+02 0.142E+03 0.161E+01 -.140E+01 -.254E+01 -.104E-03 -.597E-03 0.543E-03
-.660E+02 -.166E+03 0.633E+02 0.718E+02 0.166E+03 -.647E+02 -.617E+01 -.455E+00 0.176E+01 0.674E-03 0.917E-04 -.405E-03
0.108E+02 0.426E+02 -.272E+02 -.108E+02 -.454E+02 0.290E+02 0.603E-01 0.270E+01 -.177E+01 0.965E-05 -.361E-04 0.926E-05
0.459E+02 0.158E+02 0.276E+02 -.484E+02 -.157E+02 -.297E+02 0.248E+01 -.110E+00 0.199E+01 -.402E-04 -.449E-04 -.210E-04
-.309E+02 0.230E+02 0.419E+02 0.323E+02 -.244E+02 -.447E+02 -.120E+01 0.117E+01 0.278E+01 0.337E-04 -.560E-04 -.529E-04
-.462E+02 0.773E+01 -.288E+02 0.483E+02 -.772E+01 0.312E+02 -.206E+01 -.860E-01 -.235E+01 0.516E-04 -.351E-04 0.187E-04
0.514E+02 -.146E+02 -.129E+02 -.545E+02 0.152E+02 0.129E+02 0.313E+01 -.509E+00 0.263E-01 -.859E-04 -.517E-04 0.540E-04
-.822E+01 -.248E+02 -.488E+02 0.958E+01 0.260E+02 0.513E+02 -.137E+01 -.128E+01 -.255E+01 0.360E-04 -.587E-05 0.849E-04
0.239E-01 -.410E+02 0.194E+02 0.166E+01 0.443E+02 -.215E+02 -.233E+01 -.302E+01 0.242E+01 0.620E-04 0.146E-03 -.326E-04
-.544E+01 -.287E+02 0.465E+02 0.502E+01 0.300E+02 -.490E+02 -.114E+00 -.116E+01 0.289E+01 0.625E-04 0.592E-04 -.564E-04
-.379E+02 -.345E+02 -.190E+02 0.398E+02 0.362E+02 0.208E+02 -.205E+01 -.163E+01 -.177E+01 0.592E-04 0.697E-04 -.172E-04
0.310E+02 -.320E+02 -.281E+01 -.333E+02 0.304E+02 0.470E+01 0.282E+01 0.279E+01 -.254E+01 0.341E-04 0.240E-03 -.459E-04
-----------------------------------------------------------------------------------------------
0.238E+01 -.166E+02 -.128E+02 -.711E-13 -.146E-12 0.266E-14 -.238E+01 0.166E+02 0.128E+02 0.246E-02 -.153E-02 -.222E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70180 2.26040 4.91013 0.011063 -0.061935 -0.032413
5.53652 4.71960 4.12259 0.428542 -0.067455 -0.155214
3.23749 3.53256 6.77171 0.004157 -0.133001 0.093175
3.56937 5.80566 5.33877 0.347050 -0.353922 -0.148921
3.30300 2.23092 5.76629 -0.040085 0.104636 0.064163
5.97483 3.20422 4.48150 0.168153 -0.305104 -0.042525
2.94696 5.14838 6.71562 -0.016294 0.071234 -0.040855
4.96036 6.20643 4.45913 -0.299812 -0.497631 0.325822
3.27675 0.99472 6.58112 0.029426 -0.044650 0.075095
2.14809 2.28333 4.83434 -0.036514 -0.026598 -0.114400
6.53151 2.65582 3.22886 0.146043 -0.219011 -0.049426
6.95753 3.23997 5.60319 0.018439 -0.069475 0.006007
1.47669 5.39178 6.69893 0.073064 0.001658 -0.030760
3.59374 5.75722 7.91177 -0.001514 -0.015085 -0.048317
3.73558 8.00644 4.53681 -0.646112 0.331004 0.310670
4.94753 6.79772 3.07835 -0.535685 0.044858 0.363389
5.91237 6.97771 5.30846 -0.128097 -0.013005 0.074832
3.29073 7.51230 4.96302 0.478177 1.253482 -0.650321
-----------------------------------------------------------------------------------
total drift: -0.002160 0.006090 -0.019180
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4807717402 eV
energy without entropy= -90.5058550519 energy(sigma->0) = -90.48913284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.975 0.005 4.216
2 1.235 2.997 0.005 4.236
3 1.238 2.972 0.005 4.215
4 1.237 2.968 0.005 4.210
5 0.674 0.962 0.307 1.942
6 0.673 0.970 0.321 1.964
7 0.672 0.955 0.306 1.933
8 0.669 0.929 0.295 1.893
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.149 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.15 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.619
User time (sec): 160.235
System time (sec): 1.384
Elapsed time (sec): 161.994
Maximum memory used (kb): 894492.
Average memory used (kb): N/A
Minor page faults: 154922
Major page faults: 0
Voluntary context switches: 4993