./iterations/neb0_image05_iter245_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 07:56:36
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 0.472 0.258 0.491- 5 1.64 6 1.64
2 0.580 0.504 0.514- 8 1.66 6 1.66
3 0.266 0.365 0.626- 5 1.63 7 1.65
4 0.170 0.605 0.530- 18 0.98 7 1.66
5 0.325 0.229 0.559- 10 1.49 9 1.49 3 1.63 1 1.64
6 0.608 0.346 0.471- 12 1.49 11 1.50 1 1.64 2 1.66
7 0.236 0.524 0.659- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.573 0.658 0.453- 15 1.48 17 1.50 16 1.51 2 1.66
9 0.339 0.125 0.666- 5 1.49
10 0.234 0.182 0.451- 5 1.49
11 0.649 0.337 0.327- 6 1.50
12 0.715 0.290 0.558- 6 1.49
13 0.137 0.530 0.770- 7 1.48
14 0.364 0.591 0.694- 7 1.49
15 0.511 0.749 0.552- 8 1.48
16 0.486 0.652 0.331- 8 1.51
17 0.712 0.708 0.422- 8 1.50
18 0.234 0.619 0.457- 4 0.98
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)
0.471522690 0.257524660 0.491418840
0.580272430 0.503941530 0.514452860
0.266210240 0.365121250 0.625800390
0.170416660 0.605067400 0.529687730
0.325367620 0.229126180 0.559294220
0.608310490 0.346359470 0.470997740
0.235575900 0.524185760 0.659008750
0.573258030 0.657714900 0.453441740
0.338566340 0.125326850 0.666046990
0.234033840 0.182134300 0.450743150
0.648525240 0.337027030 0.327119190
0.714681830 0.289576980 0.558430880
0.137076310 0.530060940 0.769739960
0.363846230 0.590878150 0.693712220
0.511076670 0.749361820 0.552291280
0.486183500 0.651908900 0.330722590
0.711500800 0.707881530 0.421573000
0.233661220 0.619320430 0.456576660
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)
0.47152269 0.25752466 0.49141884
0.58027243 0.50394153 0.51445286
0.26621024 0.36512125 0.62580039
0.17041666 0.60506740 0.52968773
0.32536762 0.22912618 0.55929422
0.60831049 0.34635947 0.47099774
0.23557590 0.52418576 0.65900875
0.57325803 0.65771490 0.45344174
0.33856634 0.12532685 0.66604699
0.23403384 0.18213430 0.45074315
0.64852524 0.33702703 0.32711919
0.71468183 0.28957698 0.55843088
0.13707631 0.53006094 0.76973996
0.36384623 0.59087815 0.69371222
0.51107667 0.74936182 0.55229128
0.48618350 0.65190890 0.33072259
0.71150080 0.70788153 0.42157300
0.23366122 0.61932043 0.45657666
position of ions in cartesian coordinates (Angst):
4.71522690 2.57524660 4.91418840
5.80272430 5.03941530 5.14452860
2.66210240 3.65121250 6.25800390
1.70416660 6.05067400 5.29687730
3.25367620 2.29126180 5.59294220
6.08310490 3.46359470 4.70997740
2.35575900 5.24185760 6.59008750
5.73258030 6.57714900 4.53441740
3.38566340 1.25326850 6.66046990
2.34033840 1.82134300 4.50743150
6.48525240 3.37027030 3.27119190
7.14681830 2.89576980 5.58430880
1.37076310 5.30060940 7.69739960
3.63846230 5.90878150 6.93712220
5.11076670 7.49361820 5.52291280
4.86183500 6.51908900 3.30722590
7.11500800 7.07881530 4.21573000
2.33661220 6.19320430 4.56576660
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3669438E+03 (-0.1429540E+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 = 901.44055541
-Hartree energ DENC = -2697.67535686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80925153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00357624
eigenvalues EBANDS = -269.35901813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.94382618 eV
energy without entropy = 366.94024994 energy(sigma->0) = 366.94263410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3625337E+03 (-0.3478560E+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 = 901.44055541
-Hartree energ DENC = -2697.67535686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80925153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00320170
eigenvalues EBANDS = -631.89233103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.41013873 eV
energy without entropy = 4.40693704 energy(sigma->0) = 4.40907150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9990573E+02 (-0.9955800E+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 = 901.44055541
-Hartree energ DENC = -2697.67535686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80925153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01491261
eigenvalues EBANDS = -731.80976882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49558814 eV
energy without entropy = -95.51050076 energy(sigma->0) = -95.50055901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4575264E+01 (-0.4562875E+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 = 901.44055541
-Hartree energ DENC = -2697.67535686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80925153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01705723
eigenvalues EBANDS = -736.38717737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07085208 eV
energy without entropy = -100.08790931 energy(sigma->0) = -100.07653782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8838215E-01 (-0.8833762E-01)
number of electron 49.9999984 magnetization
augmentation part 2.6700439 magnetization
Broyden mixing:
rms(total) = 0.22101E+01 rms(broyden)= 0.22090E+01
rms(prec ) = 0.27207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2697.67535686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80925153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01681464
eigenvalues EBANDS = -736.47531694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15923423 eV
energy without entropy = -100.17604887 energy(sigma->0) = -100.16483911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8573746E+01 (-0.3121802E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1031395 magnetization
Broyden mixing:
rms(total) = 0.11614E+01 rms(broyden)= 0.11610E+01
rms(prec ) = 0.12948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2800.13625738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54660495
PAW double counting = 3088.21912184 -3026.61825330
entropy T*S EENTRO = 0.02382694
eigenvalues EBANDS = -630.69623796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58548829 eV
energy without entropy = -91.60931523 energy(sigma->0) = -91.59343061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8077509E+00 (-0.1759896E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0200546 magnetization
Broyden mixing:
rms(total) = 0.48186E+00 rms(broyden)= 0.48180E+00
rms(prec ) = 0.58782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1352 1.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2825.59717845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58874501
PAW double counting = 4671.54830709 -4610.03947125
entropy T*S EENTRO = 0.02113750
eigenvalues EBANDS = -606.37498390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77773739 eV
energy without entropy = -90.79887490 energy(sigma->0) = -90.78478323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3760704E+00 (-0.5492742E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0424585 magnetization
Broyden mixing:
rms(total) = 0.16621E+00 rms(broyden)= 0.16620E+00
rms(prec ) = 0.22739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.1938 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2840.69439859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.82742825
PAW double counting = 5381.56847157 -5320.06567783
entropy T*S EENTRO = 0.01932584
eigenvalues EBANDS = -592.13252286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40166702 eV
energy without entropy = -90.42099286 energy(sigma->0) = -90.40810896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8590948E-01 (-0.1281447E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0451611 magnetization
Broyden mixing:
rms(total) = 0.42957E-01 rms(broyden)= 0.42934E-01
rms(prec ) = 0.86343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.3863 1.1035 1.1035 1.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2856.54733691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84054579
PAW double counting = 5679.34954429 -5617.90587205
entropy T*S EENTRO = 0.02053552
eigenvalues EBANDS = -577.14888079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31575754 eV
energy without entropy = -90.33629306 energy(sigma->0) = -90.32260271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7591023E-02 (-0.4232413E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0352692 magnetization
Broyden mixing:
rms(total) = 0.32087E-01 rms(broyden)= 0.32065E-01
rms(prec ) = 0.57421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
2.2369 2.2369 0.9553 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2864.94570722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19566188
PAW double counting = 5715.93018197 -5654.50104937
entropy T*S EENTRO = 0.02375674
eigenvalues EBANDS = -569.08671712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30816652 eV
energy without entropy = -90.33192326 energy(sigma->0) = -90.31608543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2401382E-02 (-0.8704846E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0397357 magnetization
Broyden mixing:
rms(total) = 0.14002E-01 rms(broyden)= 0.13985E-01
rms(prec ) = 0.37281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.6168 1.9443 1.0201 1.2285 1.2085 1.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2865.90932731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12812361
PAW double counting = 5656.91564477 -5595.44975487
entropy T*S EENTRO = 0.02648936
eigenvalues EBANDS = -568.09745006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31056790 eV
energy without entropy = -90.33705725 energy(sigma->0) = -90.31939768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1251749E-02 (-0.7197210E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0405403 magnetization
Broyden mixing:
rms(total) = 0.15126E-01 rms(broyden)= 0.15105E-01
rms(prec ) = 0.27367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
2.6297 2.3756 1.0989 1.0989 1.0398 1.0398 0.7686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2868.72133226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22537330
PAW double counting = 5669.36881930 -5607.89959082
entropy T*S EENTRO = 0.02514979
eigenvalues EBANDS = -565.38594557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31181965 eV
energy without entropy = -90.33696944 energy(sigma->0) = -90.32020291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1335734E-02 (-0.9209765E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0399236 magnetization
Broyden mixing:
rms(total) = 0.98696E-02 rms(broyden)= 0.98675E-02
rms(prec ) = 0.20228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
2.7774 2.5941 1.2317 1.2317 1.1654 1.1654 0.9336 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2869.42043426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22616712
PAW double counting = 5658.90448763 -5597.43197040
entropy T*S EENTRO = 0.02564473
eigenvalues EBANDS = -564.69275680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31315538 eV
energy without entropy = -90.33880011 energy(sigma->0) = -90.32170362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.4400722E-02 (-0.3974146E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0384301 magnetization
Broyden mixing:
rms(total) = 0.12045E-01 rms(broyden)= 0.12034E-01
rms(prec ) = 0.18075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
3.2075 2.4325 2.1564 0.9841 0.9841 1.1391 1.1391 0.9610 0.7413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2870.96239119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24678745
PAW double counting = 5656.14812434 -5594.67180343
entropy T*S EENTRO = 0.02596992
eigenvalues EBANDS = -563.17994979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31755610 eV
energy without entropy = -90.34352602 energy(sigma->0) = -90.32621274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) :-0.1366329E-02 (-0.6771472E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0383886 magnetization
Broyden mixing:
rms(total) = 0.61482E-02 rms(broyden)= 0.61374E-02
rms(prec ) = 0.99171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
3.1901 2.4808 2.4808 1.0305 1.0305 1.1570 1.1570 1.0185 0.8350 0.8350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2871.56292329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25981624
PAW double counting = 5659.41116147 -5597.93444986
entropy T*S EENTRO = 0.02524466
eigenvalues EBANDS = -562.59347826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31892243 eV
energy without entropy = -90.34416709 energy(sigma->0) = -90.32733732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2297759E-02 (-0.1196972E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0392453 magnetization
Broyden mixing:
rms(total) = 0.38215E-02 rms(broyden)= 0.38139E-02
rms(prec ) = 0.61505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
4.9276 2.7294 1.9712 1.6897 1.0039 1.0039 1.1033 1.1033 0.9644 0.8017
0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2871.84405293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26081835
PAW double counting = 5660.08787492 -5598.61075875
entropy T*S EENTRO = 0.02554156
eigenvalues EBANDS = -562.31634994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32122019 eV
energy without entropy = -90.34676175 energy(sigma->0) = -90.32973404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8857120E-03 (-0.1355687E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0390775 magnetization
Broyden mixing:
rms(total) = 0.31400E-02 rms(broyden)= 0.31396E-02
rms(prec ) = 0.46268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
5.3111 2.6392 2.3247 1.0065 1.0065 1.3509 1.1432 1.1432 0.9824 0.9824
0.8440 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2872.00769829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25673608
PAW double counting = 5656.26165194 -5594.78455265
entropy T*S EENTRO = 0.02550309
eigenvalues EBANDS = -562.14945267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32210590 eV
energy without entropy = -90.34760899 energy(sigma->0) = -90.33060693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5819641E-03 (-0.1231379E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0387176 magnetization
Broyden mixing:
rms(total) = 0.12633E-02 rms(broyden)= 0.12616E-02
rms(prec ) = 0.23878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7538
6.2830 2.9554 2.4297 1.5553 1.5553 1.0143 1.0143 1.2194 1.2194 1.0352
0.9034 0.8073 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2872.11279633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25906279
PAW double counting = 5658.25262137 -5596.77607583
entropy T*S EENTRO = 0.02551488
eigenvalues EBANDS = -562.04672136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32268787 eV
energy without entropy = -90.34820275 energy(sigma->0) = -90.33119283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.7081735E-03 (-0.8681583E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0387525 magnetization
Broyden mixing:
rms(total) = 0.94809E-03 rms(broyden)= 0.94616E-03
rms(prec ) = 0.14899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
7.2230 3.3610 2.5473 2.1932 1.0081 1.0081 1.0962 1.0962 1.2822 1.1052
1.1052 0.9194 0.8077 0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2872.11731423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25544751
PAW double counting = 5657.96345223 -5596.48701469
entropy T*S EENTRO = 0.02542220
eigenvalues EBANDS = -562.03909567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32339604 eV
energy without entropy = -90.34881824 energy(sigma->0) = -90.33187011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2102362E-03 (-0.1993674E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0388680 magnetization
Broyden mixing:
rms(total) = 0.63669E-03 rms(broyden)= 0.63656E-03
rms(prec ) = 0.90526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
7.4793 3.7062 2.6433 2.2549 1.4884 1.3165 1.3165 1.0195 1.0195 1.1092
1.1092 0.9343 0.8621 0.7977 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2872.09178918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25316248
PAW double counting = 5657.19930166 -5595.72248226
entropy T*S EENTRO = 0.02545232
eigenvalues EBANDS = -562.06295790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32360628 eV
energy without entropy = -90.34905860 energy(sigma->0) = -90.33209038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.9323858E-04 (-0.1860327E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0388142 magnetization
Broyden mixing:
rms(total) = 0.52476E-03 rms(broyden)= 0.52415E-03
rms(prec ) = 0.69287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8230
7.5881 3.7693 2.6481 2.2784 1.7436 1.2596 1.2596 1.0110 1.0110 1.0824
1.0824 0.9383 0.9477 0.9477 0.8008 0.8008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2872.08922054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25367066
PAW double counting = 5657.45538876 -5595.97879399
entropy T*S EENTRO = 0.02549800
eigenvalues EBANDS = -562.06594900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32369951 eV
energy without entropy = -90.34919751 energy(sigma->0) = -90.33219885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2682768E-04 (-0.4433105E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0387475 magnetization
Broyden mixing:
rms(total) = 0.37419E-03 rms(broyden)= 0.37412E-03
rms(prec ) = 0.48616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8630
7.8055 4.3343 2.6751 2.3110 1.7874 1.5421 1.1986 1.1986 1.0115 1.0115
1.1461 1.1461 0.8005 0.8005 1.0109 1.0109 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2872.09384603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25415619
PAW double counting = 5657.51899210 -5596.04246863
entropy T*S EENTRO = 0.02547917
eigenvalues EBANDS = -562.06174576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32372634 eV
energy without entropy = -90.34920551 energy(sigma->0) = -90.33221940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1212298E-04 (-0.4360662E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0387261 magnetization
Broyden mixing:
rms(total) = 0.20440E-03 rms(broyden)= 0.20403E-03
rms(prec ) = 0.27688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
7.9333 4.5558 2.7302 2.5211 1.8285 1.8285 1.1518 1.1518 1.0075 1.0075
1.1006 1.1006 0.9996 0.9996 0.9173 0.8527 0.8043 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2872.08377201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25373490
PAW double counting = 5657.29982523 -5595.82316640
entropy T*S EENTRO = 0.02548473
eigenvalues EBANDS = -562.07155152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32373847 eV
energy without entropy = -90.34922319 energy(sigma->0) = -90.33223337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2749291E-05 (-0.1272748E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0387261 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.44055541
-Hartree energ DENC = -2872.07715613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25337408
PAW double counting = 5657.19333818 -5595.71659016
entropy T*S EENTRO = 0.02548696
eigenvalues EBANDS = -562.07790076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32374121 eV
energy without entropy = -90.34922818 energy(sigma->0) = -90.33223687
--------------------------------------------------------------------------------------------------------
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 -79.7774 2 -79.7429 3 -79.5740 4 -79.4652 5 -93.1198
6 -93.2748 7 -92.8379 8 -92.9088 9 -39.6729 10 -39.6438
11 -39.7859 12 -39.7623 13 -39.5237 14 -39.2712 15 -39.8811
16 -39.8485 17 -39.7844 18 -43.7687
E-fermi : -5.7907 XC(G=0): -2.6440 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1763 2.00000
2 -23.9372 2.00000
3 -23.6298 2.00000
4 -23.3013 2.00000
5 -14.1210 2.00000
6 -13.3849 2.00000
7 -12.4808 2.00000
8 -11.5537 2.00000
9 -10.5592 2.00000
10 -9.6781 2.00000
11 -9.5780 2.00000
12 -9.2534 2.00000
13 -8.9115 2.00000
14 -8.7447 2.00000
15 -8.4232 2.00000
16 -8.0726 2.00000
17 -7.8200 2.00000
18 -7.7633 2.00000
19 -7.2575 2.00000
20 -6.8751 2.00000
21 -6.7342 2.00000
22 -6.5375 2.00000
23 -6.2977 2.00198
24 -5.9978 2.05682
25 -5.9376 1.94256
26 -0.1335 0.00000
27 0.0695 0.00000
28 0.3444 0.00000
29 0.5794 0.00000
30 0.7009 0.00000
31 1.3202 0.00000
32 1.3960 0.00000
33 1.5628 0.00000
34 1.6848 0.00000
35 1.7902 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1768 2.00000
2 -23.9378 2.00000
3 -23.6303 2.00000
4 -23.3017 2.00000
5 -14.1212 2.00000
6 -13.3854 2.00000
7 -12.4814 2.00000
8 -11.5536 2.00000
9 -10.5602 2.00000
10 -9.6771 2.00000
11 -9.5771 2.00000
12 -9.2531 2.00000
13 -8.9159 2.00000
14 -8.7459 2.00000
15 -8.4228 2.00000
16 -8.0786 2.00000
17 -7.8171 2.00000
18 -7.7590 2.00000
19 -7.2597 2.00000
20 -6.8785 2.00000
21 -6.7345 2.00000
22 -6.5391 2.00000
23 -6.2987 2.00193
24 -5.9981 2.05711
25 -5.9393 1.94776
26 -0.0487 0.00000
27 0.2245 0.00000
28 0.3196 0.00000
29 0.5754 0.00000
30 0.8283 0.00000
31 0.9274 0.00000
32 1.2459 0.00000
33 1.5356 0.00000
34 1.6157 0.00000
35 1.7081 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1767 2.00000
2 -23.9377 2.00000
3 -23.6303 2.00000
4 -23.3017 2.00000
5 -14.1208 2.00000
6 -13.3855 2.00000
7 -12.4822 2.00000
8 -11.5538 2.00000
9 -10.5554 2.00000
10 -9.6868 2.00000
11 -9.5758 2.00000
12 -9.2528 2.00000
13 -8.9090 2.00000
14 -8.7460 2.00000
15 -8.4269 2.00000
16 -8.0783 2.00000
17 -7.8206 2.00000
18 -7.7599 2.00000
19 -7.2582 2.00000
20 -6.8711 2.00000
21 -6.7382 2.00000
22 -6.5373 2.00000
23 -6.3004 2.00186
24 -5.9965 2.05571
25 -5.9357 1.93658
26 -0.1099 0.00000
27 0.1439 0.00000
28 0.5284 0.00000
29 0.5454 0.00000
30 0.6291 0.00000
31 1.0469 0.00000
32 1.3474 0.00000
33 1.4570 0.00000
34 1.6131 0.00000
35 1.7640 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1768 2.00000
2 -23.9378 2.00000
3 -23.6303 2.00000
4 -23.3017 2.00000
5 -14.1212 2.00000
6 -13.3851 2.00000
7 -12.4813 2.00000
8 -11.5544 2.00000
9 -10.5595 2.00000
10 -9.6784 2.00000
11 -9.5785 2.00000
12 -9.2539 2.00000
13 -8.9119 2.00000
14 -8.7454 2.00000
15 -8.4238 2.00000
16 -8.0732 2.00000
17 -7.8205 2.00000
18 -7.7641 2.00000
19 -7.2580 2.00000
20 -6.8761 2.00000
21 -6.7347 2.00000
22 -6.5383 2.00000
23 -6.2987 2.00194
24 -5.9984 2.05736
25 -5.9384 1.94524
26 -0.1369 0.00000
27 0.0794 0.00000
28 0.4749 0.00000
29 0.6643 0.00000
30 0.7470 0.00000
31 0.9365 0.00000
32 1.3848 0.00000
33 1.4931 0.00000
34 1.6383 0.00000
35 1.7079 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1766 2.00000
2 -23.9377 2.00000
3 -23.6304 2.00000
4 -23.3017 2.00000
5 -14.1208 2.00000
6 -13.3856 2.00000
7 -12.4823 2.00000
8 -11.5531 2.00000
9 -10.5560 2.00000
10 -9.6854 2.00000
11 -9.5745 2.00000
12 -9.2521 2.00000
13 -8.9129 2.00000
14 -8.7467 2.00000
15 -8.4257 2.00000
16 -8.0840 2.00000
17 -7.8172 2.00000
18 -7.7551 2.00000
19 -7.2596 2.00000
20 -6.8733 2.00000
21 -6.7377 2.00000
22 -6.5381 2.00000
23 -6.3008 2.00184
24 -5.9956 2.05498
25 -5.9370 1.94063
26 -0.0121 0.00000
27 0.2384 0.00000
28 0.4624 0.00000
29 0.6332 0.00000
30 0.7361 0.00000
31 1.0168 0.00000
32 1.2413 0.00000
33 1.2921 0.00000
34 1.4011 0.00000
35 1.5168 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1766 2.00000
2 -23.9378 2.00000
3 -23.6303 2.00000
4 -23.3018 2.00000
5 -14.1208 2.00000
6 -13.3855 2.00000
7 -12.4822 2.00000
8 -11.5539 2.00000
9 -10.5552 2.00000
10 -9.6867 2.00000
11 -9.5759 2.00000
12 -9.2528 2.00000
13 -8.9090 2.00000
14 -8.7460 2.00000
15 -8.4269 2.00000
16 -8.0782 2.00000
17 -7.8205 2.00000
18 -7.7598 2.00000
19 -7.2581 2.00000
20 -6.8711 2.00000
21 -6.7378 2.00000
22 -6.5374 2.00000
23 -6.3007 2.00185
24 -5.9963 2.05557
25 -5.9358 1.93670
26 -0.1138 0.00000
27 0.1279 0.00000
28 0.5432 0.00000
29 0.7379 0.00000
30 0.8148 0.00000
31 0.9888 0.00000
32 1.1005 0.00000
33 1.3654 0.00000
34 1.4269 0.00000
35 1.6065 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1766 2.00000
2 -23.9379 2.00000
3 -23.6302 2.00000
4 -23.3017 2.00000
5 -14.1212 2.00000
6 -13.3853 2.00000
7 -12.4813 2.00000
8 -11.5536 2.00000
9 -10.5601 2.00000
10 -9.6770 2.00000
11 -9.5771 2.00000
12 -9.2531 2.00000
13 -8.9158 2.00000
14 -8.7460 2.00000
15 -8.4229 2.00000
16 -8.0787 2.00000
17 -7.8170 2.00000
18 -7.7589 2.00000
19 -7.2596 2.00000
20 -6.8787 2.00000
21 -6.7342 2.00000
22 -6.5390 2.00000
23 -6.2988 2.00193
24 -5.9978 2.05685
25 -5.9393 1.94789
26 -0.0514 0.00000
27 0.1840 0.00000
28 0.4642 0.00000
29 0.6049 0.00000
30 0.9280 0.00000
31 1.0194 0.00000
32 1.0925 0.00000
33 1.3078 0.00000
34 1.5027 0.00000
35 1.6425 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1762 2.00000
2 -23.9373 2.00000
3 -23.6300 2.00000
4 -23.3014 2.00000
5 -14.1207 2.00000
6 -13.3854 2.00000
7 -12.4821 2.00000
8 -11.5527 2.00000
9 -10.5556 2.00000
10 -9.6850 2.00000
11 -9.5742 2.00000
12 -9.2518 2.00000
13 -8.9126 2.00000
14 -8.7462 2.00000
15 -8.4256 2.00000
16 -8.0836 2.00000
17 -7.8166 2.00000
18 -7.7545 2.00000
19 -7.2590 2.00000
20 -6.8730 2.00000
21 -6.7367 2.00000
22 -6.5375 2.00000
23 -6.3003 2.00187
24 -5.9951 2.05447
25 -5.9363 1.93858
26 -0.0110 0.00000
27 0.1938 0.00000
28 0.5031 0.00000
29 0.7757 0.00000
30 0.9126 0.00000
31 1.0742 0.00000
32 1.1517 0.00000
33 1.2266 0.00000
34 1.2556 0.00000
35 1.4978 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
13.696 -16.782 -0.028 -0.023 0.005 0.036 0.029 -0.006
-16.782 20.594 0.036 0.029 -0.006 -0.045 -0.037 0.008
-0.028 0.036 -10.269 0.012 -0.055 12.689 -0.017 0.074
-0.023 0.029 0.012 -10.254 0.044 -0.017 12.668 -0.058
0.005 -0.006 -0.055 0.044 -10.373 0.074 -0.058 12.827
0.036 -0.045 12.689 -0.017 0.074 -15.597 0.022 -0.099
0.029 -0.037 -0.017 12.668 -0.058 0.022 -15.569 0.079
-0.006 0.008 0.074 -0.058 12.827 -0.099 0.079 -15.784
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.100 0.081 -0.021 0.040 0.033 -0.008
0.579 0.140 0.092 0.074 -0.015 0.018 0.015 -0.003
0.100 0.092 2.276 -0.024 0.109 0.285 -0.017 0.076
0.081 0.074 -0.024 2.255 -0.089 -0.017 0.265 -0.060
-0.021 -0.015 0.109 -0.089 2.496 0.076 -0.060 0.429
0.040 0.018 0.285 -0.017 0.076 0.040 -0.005 0.022
0.033 0.015 -0.017 0.265 -0.060 -0.005 0.036 -0.017
-0.008 -0.003 0.076 -0.060 0.429 0.022 -0.017 0.082
------------------------ 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 673.30225 960.80388 -732.66757 -67.39144 -54.83120 -378.99149
Hartree 1340.54734 1404.89101 126.64244 -43.88375 -31.02440 -250.60813
E(xc) -203.95695 -203.38639 -204.19671 -0.04893 -0.06355 -0.37228
Local -2594.43318 -2926.15796 21.36928 109.34100 81.58544 611.27049
n-local 16.22753 15.99320 16.73461 0.27031 -0.39863 -0.36112
augment 7.42095 6.96529 7.38427 0.02379 0.28854 0.97818
Kinetic 750.08731 728.57553 753.92714 1.45203 4.12851 18.01328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2717078 -4.7823883 -3.2734904 -0.2369944 -0.3152911 -0.0710772
in kB -5.2418561 -7.6622341 -5.2447120 -0.3797070 -0.5051522 -0.1138782
external PRESSURE = -6.0496007 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
-----------------------------------------------------------------------------------------------
-.487E+02 0.160E+03 0.784E+02 0.507E+02 -.172E+03 -.878E+02 -.165E+01 0.116E+02 0.930E+01 -.413E-04 -.961E-03 -.161E-03
-.939E+02 -.691E+02 -.517E+02 0.901E+02 0.691E+02 0.719E+02 0.405E+01 -.298E+00 -.203E+02 0.592E-03 -.945E-03 -.258E-03
0.103E+03 0.643E+02 -.107E+03 -.109E+03 -.667E+02 0.115E+03 0.607E+01 0.272E+01 -.722E+01 0.678E-03 -.277E-02 -.321E-03
0.156E+03 -.130E+03 0.649E+02 -.194E+03 0.140E+03 -.603E+02 0.381E+02 -.999E+01 -.481E+01 -.178E-03 0.580E-03 -.100E-02
0.770E+02 0.163E+03 -.659E+01 -.788E+02 -.165E+03 0.666E+01 0.163E+01 0.230E+01 -.568E-01 0.748E-03 -.846E-03 -.240E-03
-.149E+03 0.661E+02 0.583E+02 0.153E+03 -.677E+02 -.595E+02 -.360E+01 0.172E+01 0.137E+01 -.280E-03 -.117E-02 -.949E-04
0.317E+02 -.697E+02 -.141E+03 -.304E+02 0.733E+02 0.144E+03 -.103E+01 -.367E+01 -.240E+01 -.319E-03 -.797E-03 -.159E-03
-.360E+02 -.142E+03 0.590E+02 0.356E+02 0.145E+03 -.602E+02 0.518E+00 -.302E+01 0.986E+00 0.155E-03 0.315E-03 -.367E-03
0.295E+01 0.398E+02 -.334E+02 -.265E+01 -.419E+02 0.355E+02 -.259E+00 0.218E+01 -.224E+01 0.555E-04 0.200E-04 -.701E-04
0.326E+02 0.277E+02 0.323E+02 -.345E+02 -.286E+02 -.345E+02 0.192E+01 0.982E+00 0.227E+01 0.187E-03 -.454E-04 0.854E-04
-.237E+02 0.107E+02 0.476E+02 0.244E+02 -.108E+02 -.505E+02 -.851E+00 0.230E+00 0.300E+01 -.468E-04 -.115E-03 0.433E-04
-.404E+02 0.227E+02 -.208E+02 0.427E+02 -.239E+02 0.227E+02 -.227E+01 0.122E+01 -.186E+01 -.103E-03 -.318E-04 -.451E-04
0.300E+02 -.811E+01 -.440E+02 -.322E+02 0.824E+01 0.463E+02 0.212E+01 -.132E+00 -.243E+01 -.241E-03 -.966E-04 0.236E-03
-.224E+02 -.288E+02 -.340E+02 0.252E+02 0.301E+02 0.348E+02 -.272E+01 -.144E+01 -.730E+00 0.323E-03 0.122E-03 0.111E-03
0.292E+01 -.362E+02 -.191E+02 -.427E+01 0.382E+02 0.213E+02 0.132E+01 -.197E+01 -.212E+01 0.483E-04 0.195E-03 -.504E-04
0.122E+02 -.159E+02 0.420E+02 -.137E+02 0.159E+02 -.444E+02 0.171E+01 0.128E+00 0.245E+01 0.248E-04 0.310E-04 -.800E-04
-.335E+02 -.240E+02 0.137E+02 0.361E+02 0.249E+02 -.144E+02 -.282E+01 -.102E+01 0.619E+00 -.494E-04 0.122E-04 -.401E-04
-.371E+02 -.302E+02 0.801E+02 0.419E+02 0.316E+02 -.862E+02 -.503E+01 -.130E+01 0.618E+01 0.939E-04 0.577E-04 -.244E-03
-----------------------------------------------------------------------------------------------
-.373E+02 -.251E+00 0.180E+02 -.711E-14 0.355E-13 -.711E-13 0.372E+02 0.262E+00 -.180E+02 0.165E-02 -.644E-02 -.266E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71523 2.57525 4.91419 0.355400 0.046288 -0.142487
5.80272 5.03942 5.14453 0.186754 -0.338855 -0.096650
2.66210 3.65121 6.25800 -0.239664 0.295633 0.167584
1.70417 6.05067 5.29688 0.107364 -0.176074 -0.177674
3.25368 2.29126 5.59294 -0.162947 -0.026430 0.007585
6.08310 3.46359 4.70998 -0.168331 0.164840 0.109804
2.35576 5.24186 6.59009 0.231793 -0.082547 0.001713
5.73258 6.57715 4.53442 0.153328 -0.130723 -0.210498
3.38566 1.25327 6.66047 0.046777 0.074576 -0.069035
2.34034 1.82134 4.50743 0.050198 0.026766 0.057739
6.48525 3.37027 3.27119 -0.085137 0.076546 0.091946
7.14682 2.89577 5.58431 -0.039540 0.082590 0.026604
1.37076 5.30061 7.69740 -0.079762 0.001018 -0.110246
3.63846 5.90878 6.93712 0.028878 -0.121452 0.120697
5.11077 7.49362 5.52291 -0.036799 -0.022209 0.091649
4.86184 6.51909 3.30723 0.132640 0.137794 0.051363
7.11501 7.07882 4.21573 -0.233214 -0.089392 -0.051644
2.33661 6.19320 4.56577 -0.247735 0.081631 0.131549
-----------------------------------------------------------------------------------
total drift: -0.010451 0.004432 -0.000271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3237412144 eV
energy without entropy= -90.3492281793 energy(sigma->0) = -90.33223687
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.218
2 1.235 2.961 0.005 4.202
3 1.231 2.986 0.004 4.220
4 1.248 2.935 0.011 4.194
5 0.669 0.958 0.317 1.944
6 0.669 0.945 0.298 1.913
7 0.673 0.957 0.295 1.926
8 0.687 0.972 0.199 1.858
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.71 1.13 26.00
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): 160.071
User time (sec): 159.227
System time (sec): 0.844
Elapsed time (sec): 160.246
Maximum memory used (kb): 891544.
Average memory used (kb): N/A
Minor page faults: 160141
Major page faults: 0
Voluntary context switches: 2568