./iterations/neb0_image06_iter41_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:22:54
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 0.225 0.482- 6 1.63 5 1.63
2 0.538 0.469 0.403- 6 1.63 8 1.64
3 0.333 0.364 0.666- 7 1.61 5 1.64
4 0.365 0.595 0.557- 7 1.65 8 1.73
5 0.332 0.230 0.571- 9 1.47 10 1.47 1 1.63 3 1.64
6 0.595 0.320 0.441- 11 1.48 12 1.48 1 1.63 2 1.63
7 0.294 0.518 0.684- 14 1.49 13 1.50 3 1.61 4 1.65
8 0.496 0.622 0.448- 17 1.49 16 1.51 2 1.64 4 1.73
9 0.329 0.114 0.659- 5 1.47
10 0.216 0.235 0.480- 5 1.47
11 0.662 0.253 0.328- 6 1.48
12 0.691 0.333 0.552- 6 1.48
13 0.144 0.530 0.692- 7 1.50
14 0.343 0.566 0.816- 7 1.49
15 0.359 0.788 0.424- 18 0.75
16 0.513 0.682 0.310- 8 1.51
17 0.596 0.686 0.538- 8 1.49
18 0.333 0.743 0.480- 15 0.75
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)
0.469523640 0.225031390 0.482339450
0.538080370 0.469064870 0.403356780
0.333153150 0.363576910 0.665516530
0.365464560 0.594933890 0.556596170
0.332264670 0.230177500 0.570700840
0.594823650 0.320487620 0.440678220
0.293736620 0.518441280 0.683526200
0.496496970 0.621632640 0.447527390
0.329410480 0.113507760 0.659378290
0.215921410 0.235017800 0.480349020
0.661667380 0.252916770 0.327828280
0.691015400 0.332975180 0.552017530
0.144325700 0.529789770 0.692302700
0.343230660 0.565610450 0.816130270
0.358545880 0.788111940 0.424411140
0.512716190 0.682356900 0.310429040
0.596278080 0.685585040 0.538452510
0.333431300 0.743300230 0.479517610
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)
0.46952364 0.22503139 0.48233945
0.53808037 0.46906487 0.40335678
0.33315315 0.36357691 0.66551653
0.36546456 0.59493389 0.55659617
0.33226467 0.23017750 0.57070084
0.59482365 0.32048762 0.44067822
0.29373662 0.51844128 0.68352620
0.49649697 0.62163264 0.44752739
0.32941048 0.11350776 0.65937829
0.21592141 0.23501780 0.48034902
0.66166738 0.25291677 0.32782828
0.69101540 0.33297518 0.55201753
0.14432570 0.52978977 0.69230270
0.34323066 0.56561045 0.81613027
0.35854588 0.78811194 0.42441114
0.51271619 0.68235690 0.31042904
0.59627808 0.68558504 0.53845251
0.33343130 0.74330023 0.47951761
position of ions in cartesian coordinates (Angst):
4.69523640 2.25031390 4.82339450
5.38080370 4.69064870 4.03356780
3.33153150 3.63576910 6.65516530
3.65464560 5.94933890 5.56596170
3.32264670 2.30177500 5.70700840
5.94823650 3.20487620 4.40678220
2.93736620 5.18441280 6.83526200
4.96496970 6.21632640 4.47527390
3.29410480 1.13507760 6.59378290
2.15921410 2.35017800 4.80349020
6.61667380 2.52916770 3.27828280
6.91015400 3.32975180 5.52017530
1.44325700 5.29789770 6.92302700
3.43230660 5.65610450 8.16130270
3.58545880 7.88111940 4.24411140
5.12716190 6.82356900 3.10429040
5.96278080 6.85585040 5.38452510
3.33431300 7.43300230 4.79517610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
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 : 632
total energy-change (2. order) : 0.3771740E+03 (-0.1432803E+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 = 1170.27665421
-Hartree energ DENC = -2957.14186727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75982830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00444759
eigenvalues EBANDS = -269.44095658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.17402906 eV
energy without entropy = 377.17847665 energy(sigma->0) = 377.17551159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3724481E+03 (-0.3592080E+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 = 1170.27665421
-Hartree energ DENC = -2957.14186727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75982830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00584985
eigenvalues EBANDS = -641.89937722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.72590586 eV
energy without entropy = 4.72005601 energy(sigma->0) = 4.72395591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1003682E+03 (-0.1000339E+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 = 1170.27665421
-Hartree energ DENC = -2957.14186727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75982830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01654426
eigenvalues EBANDS = -742.27827128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64229380 eV
energy without entropy = -95.65883806 energy(sigma->0) = -95.64780855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4423694E+01 (-0.4412043E+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 = 1170.27665421
-Hartree energ DENC = -2957.14186727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75982830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01923592
eigenvalues EBANDS = -746.70465654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.06598740 eV
energy without entropy = -100.08522332 energy(sigma->0) = -100.07239937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8510598E-01 (-0.8507959E-01)
number of electron 49.9999885 magnetization
augmentation part 2.7135148 magnetization
Broyden mixing:
rms(total) = 0.22897E+01 rms(broyden)= 0.22888E+01
rms(prec ) = 0.27946E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -2957.14186727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75982830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01890114
eigenvalues EBANDS = -746.78942774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15109338 eV
energy without entropy = -100.16999451 energy(sigma->0) = -100.15739375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8784330E+01 (-0.3066871E+01)
number of electron 49.9999902 magnetization
augmentation part 2.1486631 magnetization
Broyden mixing:
rms(total) = 0.11907E+01 rms(broyden)= 0.11904E+01
rms(prec ) = 0.13251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
1.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3060.64782868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.51885309
PAW double counting = 3172.11142825 -3110.51877680
entropy T*S EENTRO = 0.02462005
eigenvalues EBANDS = -639.76686459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36676328 eV
energy without entropy = -91.39138333 energy(sigma->0) = -91.37496996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8923227E+00 (-0.1739468E+00)
number of electron 49.9999904 magnetization
augmentation part 2.0577029 magnetization
Broyden mixing:
rms(total) = 0.48223E+00 rms(broyden)= 0.48215E+00
rms(prec ) = 0.58784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1103 1.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3088.75497226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71335998
PAW double counting = 4914.53204979 -4853.08285579
entropy T*S EENTRO = 0.03153607
eigenvalues EBANDS = -612.82536373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47444054 eV
energy without entropy = -90.50597661 energy(sigma->0) = -90.48495256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3881051E+00 (-0.5406639E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0760938 magnetization
Broyden mixing:
rms(total) = 0.16739E+00 rms(broyden)= 0.16737E+00
rms(prec ) = 0.22959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.1571 1.1132 1.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3105.27564772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99602080
PAW double counting = 5686.23038848 -5624.79281830
entropy T*S EENTRO = 0.02981984
eigenvalues EBANDS = -597.18590399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08633549 eV
energy without entropy = -90.11615533 energy(sigma->0) = -90.09627544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9106851E-01 (-0.1283313E-01)
number of electron 49.9999903 magnetization
augmentation part 2.0780495 magnetization
Broyden mixing:
rms(total) = 0.46312E-01 rms(broyden)= 0.46291E-01
rms(prec ) = 0.90544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.3191 1.0838 1.0838 1.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3121.43190591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96693299
PAW double counting = 5979.32539277 -5917.93981156
entropy T*S EENTRO = 0.02694775
eigenvalues EBANDS = -581.85462842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99526698 eV
energy without entropy = -90.02221473 energy(sigma->0) = -90.00424956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9421509E-02 (-0.2965593E-02)
number of electron 49.9999903 magnetization
augmentation part 2.0716047 magnetization
Broyden mixing:
rms(total) = 0.31220E-01 rms(broyden)= 0.31209E-01
rms(prec ) = 0.61848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
2.1465 2.1465 0.9717 1.1723 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3128.60987640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.25726401
PAW double counting = 5998.88584036 -5937.50982199
entropy T*S EENTRO = 0.02853451
eigenvalues EBANDS = -574.94959138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98584547 eV
energy without entropy = -90.01437998 energy(sigma->0) = -89.99535698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3671949E-02 (-0.2072181E-02)
number of electron 49.9999903 magnetization
augmentation part 2.0787249 magnetization
Broyden mixing:
rms(total) = 0.24615E-01 rms(broyden)= 0.24588E-01
rms(prec ) = 0.44017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
2.4446 2.1489 1.0542 1.0542 0.9951 0.9951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3132.18656170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28443991
PAW double counting = 5939.25315051 -5877.84196798
entropy T*S EENTRO = 0.03197968
eigenvalues EBANDS = -571.44236323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98951742 eV
energy without entropy = -90.02149710 energy(sigma->0) = -90.00017731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7379405E-04 (-0.5950881E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0735528 magnetization
Broyden mixing:
rms(total) = 0.15436E-01 rms(broyden)= 0.15430E-01
rms(prec ) = 0.30279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
2.6408 2.6408 1.1854 1.1854 0.9526 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3134.72026421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.38027637
PAW double counting = 5956.67162801 -5895.26771071
entropy T*S EENTRO = 0.03108799
eigenvalues EBANDS = -568.99626648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98944363 eV
energy without entropy = -90.02053162 energy(sigma->0) = -89.99980629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3964954E-02 (-0.5687810E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0762748 magnetization
Broyden mixing:
rms(total) = 0.13386E-01 rms(broyden)= 0.13379E-01
rms(prec ) = 0.20981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
3.1610 2.5961 2.0476 1.1363 1.1363 0.9179 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3136.26925244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.36193242
PAW double counting = 5922.10253425 -5860.67541494
entropy T*S EENTRO = 0.03097639
eigenvalues EBANDS = -567.45598966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99340858 eV
energy without entropy = -90.02438497 energy(sigma->0) = -90.00373405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3508040E-02 (-0.2745231E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0728202 magnetization
Broyden mixing:
rms(total) = 0.10552E-01 rms(broyden)= 0.10546E-01
rms(prec ) = 0.15249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
3.8806 2.5010 2.0860 0.9971 0.9971 1.1126 1.1126 0.9943 0.8883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.37466412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.42758042
PAW double counting = 5941.03984617 -5879.61768114
entropy T*S EENTRO = 0.03071298
eigenvalues EBANDS = -565.41451633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99691662 eV
energy without entropy = -90.02762960 energy(sigma->0) = -90.00715428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2388216E-02 (-0.1399835E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0730877 magnetization
Broyden mixing:
rms(total) = 0.32719E-02 rms(broyden)= 0.32635E-02
rms(prec ) = 0.61533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7226
4.9246 2.7218 1.9989 1.5036 1.0511 1.0511 1.0981 1.0981 0.9754 0.8036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.66693948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.42077305
PAW double counting = 5943.11220670 -5881.69218164
entropy T*S EENTRO = 0.03144308
eigenvalues EBANDS = -565.11641194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99930484 eV
energy without entropy = -90.03074792 energy(sigma->0) = -90.00978586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2123373E-02 (-0.4569563E-04)
number of electron 49.9999903 magnetization
augmentation part 2.0734427 magnetization
Broyden mixing:
rms(total) = 0.31002E-02 rms(broyden)= 0.30988E-02
rms(prec ) = 0.45433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7812
5.7530 2.6026 2.5291 1.5074 1.0457 1.0457 1.2541 1.0669 1.0669 0.9508
0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.80822180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40972620
PAW double counting = 5938.22153676 -5876.80038951
entropy T*S EENTRO = 0.03135547
eigenvalues EBANDS = -564.96724073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00142821 eV
energy without entropy = -90.03278368 energy(sigma->0) = -90.01188003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1125091E-02 (-0.1303097E-04)
number of electron 49.9999903 magnetization
augmentation part 2.0730779 magnetization
Broyden mixing:
rms(total) = 0.18710E-02 rms(broyden)= 0.18704E-02
rms(prec ) = 0.27222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
6.7422 3.0276 2.3808 1.7868 1.7868 1.0490 1.0490 1.0898 1.0898 1.1197
0.9448 0.8295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3139.00078112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41695982
PAW double counting = 5940.98631501 -5879.56657249
entropy T*S EENTRO = 0.03128214
eigenvalues EBANDS = -564.78156206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00255330 eV
energy without entropy = -90.03383544 energy(sigma->0) = -90.01298068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.8062016E-03 (-0.1114670E-04)
number of electron 49.9999903 magnetization
augmentation part 2.0732932 magnetization
Broyden mixing:
rms(total) = 0.80230E-03 rms(broyden)= 0.80168E-03
rms(prec ) = 0.11787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9043
7.2077 3.4506 2.5402 2.1268 1.0518 1.0518 1.0848 1.0848 1.3319 1.2414
0.9092 0.9092 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.87953465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40887187
PAW double counting = 5938.86946487 -5877.44825200
entropy T*S EENTRO = 0.03125218
eigenvalues EBANDS = -564.89696717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00335950 eV
energy without entropy = -90.03461168 energy(sigma->0) = -90.01377690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1305748E-03 (-0.7423545E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0733522 magnetization
Broyden mixing:
rms(total) = 0.61115E-03 rms(broyden)= 0.61109E-03
rms(prec ) = 0.85305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.4575 3.6142 2.5313 2.2816 1.4273 1.4273 1.0501 1.0501 1.4037 1.0853
1.0853 0.9290 0.9290 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.88809664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40896353
PAW double counting = 5938.97109487 -5877.55007138
entropy T*S EENTRO = 0.03127502
eigenvalues EBANDS = -564.88846087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00349008 eV
energy without entropy = -90.03476510 energy(sigma->0) = -90.01391508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1195426E-03 (-0.2349843E-05)
number of electron 49.9999903 magnetization
augmentation part 2.0733867 magnetization
Broyden mixing:
rms(total) = 0.50901E-03 rms(broyden)= 0.50836E-03
rms(prec ) = 0.67950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9156
7.5755 4.1547 2.5867 2.4189 1.6904 1.0629 1.0629 1.1492 1.1492 1.0612
1.0612 1.0145 1.0145 0.9177 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.88902883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40894061
PAW double counting = 5939.20942081 -5877.78857795
entropy T*S EENTRO = 0.03132776
eigenvalues EBANDS = -564.88749741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00360962 eV
energy without entropy = -90.03493738 energy(sigma->0) = -90.01405221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2557715E-04 (-0.3033525E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0733627 magnetization
Broyden mixing:
rms(total) = 0.34792E-03 rms(broyden)= 0.34790E-03
rms(prec ) = 0.45362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9327
7.7595 4.4106 2.5757 2.4940 1.6601 1.6601 1.1806 1.1806 1.0421 1.0421
1.0943 1.0943 1.0683 0.9414 0.8602 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.87969577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40873132
PAW double counting = 5939.26040301 -5877.83948569
entropy T*S EENTRO = 0.03130361
eigenvalues EBANDS = -564.89669707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00363520 eV
energy without entropy = -90.03493880 energy(sigma->0) = -90.01406973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1792167E-04 (-0.4645878E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0733678 magnetization
Broyden mixing:
rms(total) = 0.14937E-03 rms(broyden)= 0.14889E-03
rms(prec ) = 0.20480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
7.8601 4.8755 2.8557 2.4628 2.0135 1.0827 1.0827 1.0419 1.0419 1.3736
1.3736 1.0792 1.0792 0.9845 0.9845 0.8427 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.87461774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40863043
PAW double counting = 5939.33477383 -5877.91384908
entropy T*S EENTRO = 0.03128563
eigenvalues EBANDS = -564.90168160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00365312 eV
energy without entropy = -90.03493875 energy(sigma->0) = -90.01408166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1238484E-04 (-0.1416892E-06)
number of electron 49.9999903 magnetization
augmentation part 2.0733520 magnetization
Broyden mixing:
rms(total) = 0.10202E-03 rms(broyden)= 0.10197E-03
rms(prec ) = 0.13556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9254
7.9282 4.9739 2.9606 2.5102 2.1152 1.0593 1.0593 1.4934 1.4934 1.0459
1.0459 1.2298 1.0869 1.0869 0.9401 0.9401 0.8556 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.88001059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40902027
PAW double counting = 5939.50635575 -5878.08555816
entropy T*S EENTRO = 0.03129336
eigenvalues EBANDS = -564.89657152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00366550 eV
energy without entropy = -90.03495886 energy(sigma->0) = -90.01409662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.3517212E-05 (-0.5303800E-07)
number of electron 49.9999903 magnetization
augmentation part 2.0733520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.27665421
-Hartree energ DENC = -3138.88075521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40904095
PAW double counting = 5939.48809378 -5878.06731539
entropy T*S EENTRO = 0.03129789
eigenvalues EBANDS = -564.89583644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00366902 eV
energy without entropy = -90.03496691 energy(sigma->0) = -90.01410165
--------------------------------------------------------------------------------------------------------
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 -79.6300 2 -79.6235 3 -79.5635 4 -79.5337 5 -92.9773
6 -92.9961 7 -93.0187 8 -93.5303 9 -39.6404 10 -39.6682
11 -39.6888 12 -39.6286 13 -39.5292 14 -39.4858 15 -40.8098
16 -39.8425 17 -39.6826 18 -41.3772
E-fermi : -5.6855 XC(G=0): -2.5651 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3172 2.00000
2 -23.7594 2.00000
3 -23.6917 2.00000
4 -23.0864 2.00000
5 -14.3860 2.00000
6 -13.1606 2.00000
7 -13.0491 2.00000
8 -11.3223 2.00000
9 -10.6878 2.00000
10 -10.1075 2.00000
11 -9.5937 2.00000
12 -9.2389 2.00000
13 -9.2192 2.00000
14 -8.9702 2.00000
15 -8.4339 2.00000
16 -8.3870 2.00000
17 -8.0420 2.00000
18 -7.4584 2.00000
19 -7.3716 2.00000
20 -7.0248 2.00000
21 -6.8535 2.00000
22 -6.4227 2.00000
23 -6.0686 2.02082
24 -5.9534 2.06747
25 -5.8212 1.90425
26 -0.0993 0.00000
27 0.2120 0.00000
28 0.4971 0.00000
29 0.6786 0.00000
30 0.7229 0.00000
31 1.2604 0.00000
32 1.4118 0.00000
33 1.5607 0.00000
34 1.6187 0.00000
35 1.6884 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3176 2.00000
2 -23.7599 2.00000
3 -23.6922 2.00000
4 -23.0870 2.00000
5 -14.3862 2.00000
6 -13.1610 2.00000
7 -13.0495 2.00000
8 -11.3228 2.00000
9 -10.6880 2.00000
10 -10.1069 2.00000
11 -9.5950 2.00000
12 -9.2395 2.00000
13 -9.2200 2.00000
14 -8.9702 2.00000
15 -8.4338 2.00000
16 -8.3881 2.00000
17 -8.0424 2.00000
18 -7.4592 2.00000
19 -7.3725 2.00000
20 -7.0264 2.00000
21 -6.8546 2.00000
22 -6.4230 2.00000
23 -6.0676 2.02114
24 -5.9522 2.06778
25 -5.8273 1.92595
26 -0.0108 0.00000
27 0.2897 0.00000
28 0.5097 0.00000
29 0.6477 0.00000
30 0.6824 0.00000
31 1.0313 0.00000
32 1.3371 0.00000
33 1.5126 0.00000
34 1.5745 0.00000
35 1.7537 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3174 2.00000
2 -23.7599 2.00000
3 -23.6924 2.00000
4 -23.0869 2.00000
5 -14.3848 2.00000
6 -13.1647 2.00000
7 -13.0496 2.00000
8 -11.3153 2.00000
9 -10.6845 2.00000
10 -10.1168 2.00000
11 -9.6004 2.00000
12 -9.2452 2.00000
13 -9.2184 2.00000
14 -8.9712 2.00000
15 -8.4266 2.00000
16 -8.3761 2.00000
17 -8.0516 2.00000
18 -7.4456 2.00000
19 -7.3726 2.00000
20 -7.0270 2.00000
21 -6.8521 2.00000
22 -6.4300 2.00000
23 -6.0726 2.01958
24 -5.9641 2.06405
25 -5.8188 1.89522
26 0.0067 0.00000
27 0.2892 0.00000
28 0.4162 0.00000
29 0.5975 0.00000
30 0.9782 0.00000
31 1.1984 0.00000
32 1.2683 0.00000
33 1.3607 0.00000
34 1.5423 0.00000
35 1.7225 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3175 2.00000
2 -23.7600 2.00000
3 -23.6923 2.00000
4 -23.0869 2.00000
5 -14.3862 2.00000
6 -13.1609 2.00000
7 -13.0494 2.00000
8 -11.3227 2.00000
9 -10.6881 2.00000
10 -10.1078 2.00000
11 -9.5940 2.00000
12 -9.2396 2.00000
13 -9.2204 2.00000
14 -8.9706 2.00000
15 -8.4342 2.00000
16 -8.3865 2.00000
17 -8.0435 2.00000
18 -7.4592 2.00000
19 -7.3725 2.00000
20 -7.0257 2.00000
21 -6.8525 2.00000
22 -6.4236 2.00000
23 -6.0703 2.02029
24 -5.9534 2.06746
25 -5.8239 1.91380
26 -0.0009 0.00000
27 0.2432 0.00000
28 0.4665 0.00000
29 0.6494 0.00000
30 0.8032 0.00000
31 0.8997 0.00000
32 1.4009 0.00000
33 1.5152 0.00000
34 1.6787 0.00000
35 1.7986 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3175 2.00000
2 -23.7599 2.00000
3 -23.6923 2.00000
4 -23.0869 2.00000
5 -14.3848 2.00000
6 -13.1649 2.00000
7 -13.0496 2.00000
8 -11.3153 2.00000
9 -10.6839 2.00000
10 -10.1159 2.00000
11 -9.6014 2.00000
12 -9.2454 2.00000
13 -9.2187 2.00000
14 -8.9707 2.00000
15 -8.4260 2.00000
16 -8.3767 2.00000
17 -8.0515 2.00000
18 -7.4455 2.00000
19 -7.3728 2.00000
20 -7.0278 2.00000
21 -6.8526 2.00000
22 -6.4293 2.00000
23 -6.0714 2.01995
24 -5.9615 2.06495
25 -5.8242 1.91514
26 0.0966 0.00000
27 0.3418 0.00000
28 0.4987 0.00000
29 0.6558 0.00000
30 0.8445 0.00000
31 0.9339 0.00000
32 1.2886 0.00000
33 1.3886 0.00000
34 1.4689 0.00000
35 1.6135 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3174 2.00000
2 -23.7600 2.00000
3 -23.6924 2.00000
4 -23.0868 2.00000
5 -14.3849 2.00000
6 -13.1648 2.00000
7 -13.0495 2.00000
8 -11.3153 2.00000
9 -10.6842 2.00000
10 -10.1169 2.00000
11 -9.6003 2.00000
12 -9.2452 2.00000
13 -9.2193 2.00000
14 -8.9712 2.00000
15 -8.4261 2.00000
16 -8.3752 2.00000
17 -8.0525 2.00000
18 -7.4456 2.00000
19 -7.3726 2.00000
20 -7.0270 2.00000
21 -6.8504 2.00000
22 -6.4299 2.00000
23 -6.0735 2.01932
24 -5.9634 2.06430
25 -5.8207 1.90241
26 0.0815 0.00000
27 0.2639 0.00000
28 0.5405 0.00000
29 0.6203 0.00000
30 0.9368 0.00000
31 0.9814 0.00000
32 1.1924 0.00000
33 1.4133 0.00000
34 1.5205 0.00000
35 1.6297 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3175 2.00000
2 -23.7599 2.00000
3 -23.6923 2.00000
4 -23.0868 2.00000
5 -14.3862 2.00000
6 -13.1610 2.00000
7 -13.0494 2.00000
8 -11.3228 2.00000
9 -10.6876 2.00000
10 -10.1068 2.00000
11 -9.5949 2.00000
12 -9.2398 2.00000
13 -9.2208 2.00000
14 -8.9700 2.00000
15 -8.4335 2.00000
16 -8.3871 2.00000
17 -8.0435 2.00000
18 -7.4592 2.00000
19 -7.3726 2.00000
20 -7.0262 2.00000
21 -6.8531 2.00000
22 -6.4231 2.00000
23 -6.0684 2.02089
24 -5.9514 2.06800
25 -5.8293 1.93252
26 0.0077 0.00000
27 0.3341 0.00000
28 0.5736 0.00000
29 0.6163 0.00000
30 0.8125 0.00000
31 0.9929 0.00000
32 1.2656 0.00000
33 1.4088 0.00000
34 1.5412 0.00000
35 1.6346 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3170 2.00000
2 -23.7596 2.00000
3 -23.6920 2.00000
4 -23.0865 2.00000
5 -14.3847 2.00000
6 -13.1646 2.00000
7 -13.0493 2.00000
8 -11.3148 2.00000
9 -10.6834 2.00000
10 -10.1156 2.00000
11 -9.6010 2.00000
12 -9.2451 2.00000
13 -9.2195 2.00000
14 -8.9702 2.00000
15 -8.4251 2.00000
16 -8.3756 2.00000
17 -8.0520 2.00000
18 -7.4449 2.00000
19 -7.3723 2.00000
20 -7.0269 2.00000
21 -6.8506 2.00000
22 -6.4289 2.00000
23 -6.0718 2.01984
24 -5.9602 2.06541
25 -5.8254 1.91944
26 0.0920 0.00000
27 0.3822 0.00000
28 0.5816 0.00000
29 0.6387 0.00000
30 0.9116 0.00000
31 1.0531 0.00000
32 1.2444 0.00000
33 1.2623 0.00000
34 1.4474 0.00000
35 1.6172 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
13.668 -16.746 -0.048 -0.022 0.005 0.060 0.028 -0.007
-16.746 20.547 0.061 0.029 -0.007 -0.077 -0.036 0.009
-0.048 0.061 -10.239 0.012 -0.040 12.646 -0.017 0.054
-0.022 0.029 0.012 -10.238 0.060 -0.017 12.644 -0.080
0.005 -0.007 -0.040 0.060 -10.329 0.054 -0.080 12.766
0.060 -0.077 12.646 -0.017 0.054 -15.537 0.022 -0.072
0.028 -0.036 -0.017 12.644 -0.080 0.022 -15.534 0.108
-0.007 0.009 0.054 -0.080 12.766 -0.072 0.108 -15.699
total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.172 0.078 -0.018 0.070 0.031 -0.007
0.583 0.144 0.155 0.072 -0.018 0.032 0.014 -0.003
0.172 0.155 2.294 -0.025 0.080 0.291 -0.017 0.054
0.078 0.072 -0.025 2.301 -0.126 -0.017 0.290 -0.083
-0.018 -0.018 0.080 -0.126 2.468 0.054 -0.083 0.412
0.070 0.032 0.291 -0.017 0.054 0.042 -0.005 0.015
0.031 0.014 -0.017 0.290 -0.083 -0.005 0.043 -0.023
-0.007 -0.003 0.054 -0.083 0.412 0.015 -0.023 0.077
------------------------ 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 21.85784 1311.15915 -162.74249 -72.44997 -48.83426 -750.93232
Hartree 758.87714 1734.25921 645.74191 -52.79246 -36.22455 -492.26911
E(xc) -205.06371 -204.30215 -205.27626 -0.16488 -0.21123 -0.62660
Local -1360.96176 -3601.89405 -1071.53737 123.71261 82.40739 1221.99730
n-local 13.25259 13.49657 15.89184 1.03648 1.55145 -1.03535
augment 7.84129 7.14803 7.79643 -0.09761 -0.19091 0.81030
Kinetic 754.02879 736.70566 758.91189 -0.80668 0.33677 24.31927
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6347580 4.1054751 -3.6809761 -1.5625069 -1.1653478 2.2634923
in kB -4.2213495 6.5776992 -5.8975765 -2.5034132 -1.8670938 3.6265161
external PRESSURE = -1.1804089 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
-----------------------------------------------------------------------------------------------
-.399E+02 0.207E+03 0.712E+02 0.421E+02 -.227E+03 -.804E+02 -.227E+01 0.192E+02 0.915E+01 0.124E-03 -.194E-03 -.599E-04
-.102E+03 -.376E+02 0.171E+03 0.985E+02 0.380E+02 -.188E+03 0.364E+01 -.636E+00 0.164E+02 0.167E-03 0.585E-04 -.278E-03
0.623E+02 0.739E+02 -.185E+03 -.536E+02 -.800E+02 0.200E+03 -.856E+01 0.504E+01 -.143E+02 0.960E-05 -.200E-05 0.226E-03
0.829E+02 -.150E+03 -.158E+02 -.887E+02 0.159E+03 0.106E+02 0.615E+01 -.842E+01 0.479E+01 0.687E-04 0.952E-04 0.603E-04
0.124E+03 0.147E+03 -.132E+02 -.126E+03 -.149E+03 0.134E+02 0.235E+01 0.214E+01 0.517E-02 0.473E-05 0.940E-05 0.726E-04
-.180E+03 0.684E+02 0.454E+02 0.183E+03 -.696E+02 -.444E+02 -.292E+01 0.123E+01 -.921E+00 0.478E-06 0.219E-03 -.107E-03
0.117E+03 -.893E+02 -.146E+03 -.118E+03 0.880E+02 0.149E+03 0.118E+01 0.186E+01 -.307E+01 -.217E-04 -.113E-03 0.139E-03
-.643E+02 -.160E+03 0.647E+02 0.733E+02 0.160E+03 -.657E+02 -.886E+01 -.601E+00 0.199E+01 0.196E-03 -.189E-03 -.142E-03
0.113E+02 0.428E+02 -.298E+02 -.113E+02 -.457E+02 0.320E+02 0.551E-01 0.262E+01 -.203E+01 -.113E-04 -.269E-04 0.243E-05
0.472E+02 0.155E+02 0.270E+02 -.500E+02 -.154E+02 -.292E+02 0.256E+01 -.106E+00 0.199E+01 -.292E-04 -.610E-05 0.670E-05
-.337E+02 0.244E+02 0.379E+02 0.352E+02 -.258E+02 -.407E+02 -.149E+01 0.154E+01 0.246E+01 0.300E-04 -.549E-05 -.313E-04
-.475E+02 0.571E+01 -.285E+02 0.497E+02 -.541E+01 0.312E+02 -.211E+01 -.261E+00 -.241E+01 0.409E-04 0.186E-04 0.144E-04
0.507E+02 -.112E+02 -.155E+02 -.536E+02 0.116E+02 0.153E+02 0.307E+01 -.182E+00 -.291E+00 -.499E-04 -.138E-04 0.401E-04
-.373E+01 -.203E+02 -.500E+02 0.496E+01 0.214E+02 0.527E+02 -.988E+00 -.960E+00 -.283E+01 0.658E-05 0.452E-05 0.450E-04
0.767E+01 -.398E+02 0.293E+02 -.631E+01 0.438E+02 -.335E+02 -.141E+01 -.316E+01 0.365E+01 0.161E-04 0.344E-04 0.460E-05
-.107E+02 -.296E+02 0.446E+02 0.105E+02 0.308E+02 -.470E+02 -.513E+00 -.113E+01 0.281E+01 0.426E-04 0.684E-05 -.381E-04
-.407E+02 -.323E+02 -.202E+02 0.428E+02 0.337E+02 0.220E+02 -.208E+01 -.132E+01 -.193E+01 0.297E-04 0.109E-04 0.113E-05
0.295E+02 -.330E+02 0.147E+01 -.320E+02 0.308E+02 0.233E+01 0.207E+01 0.285E+01 -.382E+01 0.109E-04 0.567E-04 -.913E-05
-----------------------------------------------------------------------------------------------
0.101E+02 -.197E+02 -.117E+02 0.213E-13 0.426E-13 -.711E-14 -.101E+02 0.197E+02 0.117E+02 0.635E-03 -.370E-04 -.532E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69524 2.25031 4.82339 -0.073257 -0.394886 -0.038824
5.38080 4.69065 4.03357 0.360686 -0.257978 -0.193535
3.33153 3.63577 6.65517 0.069324 -1.113612 0.289180
3.65465 5.94934 5.56596 0.356622 -0.075608 -0.423953
3.32265 2.30178 5.70701 -0.028706 0.154744 0.222455
5.94824 3.20488 4.40678 0.115271 0.038721 0.039020
2.93737 5.18441 6.83526 -0.037240 0.509877 0.136232
4.96497 6.21633 4.47527 0.090771 -0.729402 0.983584
3.29410 1.13508 6.59378 -0.019641 -0.346462 0.149450
2.15921 2.35018 4.80349 -0.215538 -0.024518 -0.204290
6.61667 2.52917 3.27828 0.016387 0.110164 -0.306189
6.91015 3.32975 5.52018 0.137570 0.041624 0.280394
1.44326 5.29790 6.92303 0.158544 0.194003 -0.462107
3.43231 5.65610 8.16130 0.240883 0.106445 -0.181027
3.58546 7.88112 4.24411 -0.054857 0.909402 -0.527628
5.12716 6.82357 3.10429 -0.702667 0.131193 0.376927
5.96278 6.85585 5.38453 -0.007824 0.065363 -0.122038
3.33431 7.43300 4.79518 -0.406328 0.680930 -0.017651
-----------------------------------------------------------------------------------
total drift: 0.007030 0.006955 -0.002497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0036690202 eV
energy without entropy= -90.0349669106 energy(sigma->0) = -90.01410165
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.983 0.006 4.226
2 1.236 2.982 0.005 4.222
3 1.235 2.998 0.005 4.238
4 1.235 2.964 0.004 4.203
5 0.676 0.976 0.317 1.969
6 0.674 0.976 0.319 1.970
7 0.670 0.965 0.321 1.957
8 0.665 0.903 0.281 1.849
9 0.155 0.001 0.000 0.156
10 0.154 0.001 0.000 0.155
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.164 0.001 0.000 0.165
16 0.148 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.153 0.002 0.000 0.155
--------------------------------------------------
tot 9.16 15.76 1.26 26.18
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.887
User time (sec): 162.515
System time (sec): 1.372
Elapsed time (sec): 164.272
Maximum memory used (kb): 892004.
Average memory used (kb): N/A
Minor page faults: 182057
Major page faults: 0
Voluntary context switches: 7110