./iterations/neb0_image04_iter132_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 02:38:18
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 0.466 0.240 0.488- 5 1.64 6 1.65
2 0.526 0.491 0.408- 6 1.64 8 1.65
3 0.315 0.354 0.681- 7 1.64 5 1.65
4 0.333 0.601 0.575- 18 0.96 7 1.65
5 0.328 0.228 0.575- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.587 0.342 0.441- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.275 0.512 0.701- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.535 0.655 0.402- 16 1.48 17 1.49 15 1.50 2 1.65
9 0.331 0.102 0.655- 5 1.49
10 0.210 0.229 0.483- 5 1.50
11 0.645 0.280 0.319- 6 1.49
12 0.686 0.354 0.551- 6 1.49
13 0.128 0.527 0.703- 7 1.48
14 0.341 0.557 0.826- 7 1.48
15 0.409 0.736 0.398- 8 1.50
16 0.595 0.686 0.270- 8 1.48
17 0.620 0.704 0.514- 8 1.49
18 0.281 0.675 0.540- 4 0.96
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)
0.466200270 0.239950060 0.488481490
0.525699640 0.490715260 0.407779060
0.314759630 0.353957780 0.680812750
0.333397700 0.601497470 0.575386830
0.327588850 0.228271300 0.575027280
0.586705440 0.341638610 0.440816100
0.275207080 0.511558190 0.701156190
0.535148130 0.655180420 0.402080290
0.331436380 0.102454010 0.655372470
0.209651200 0.229276530 0.482891580
0.644873930 0.279897990 0.318845140
0.686385810 0.354056300 0.550654360
0.127662240 0.527387350 0.703242010
0.340514550 0.557279960 0.826052000
0.408845660 0.735514600 0.397985440
0.595104710 0.685693560 0.270142240
0.619504410 0.703635390 0.514295400
0.281400450 0.674553170 0.540037380
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)
0.46620027 0.23995006 0.48848149
0.52569964 0.49071526 0.40777906
0.31475963 0.35395778 0.68081275
0.33339770 0.60149747 0.57538683
0.32758885 0.22827130 0.57502728
0.58670544 0.34163861 0.44081610
0.27520708 0.51155819 0.70115619
0.53514813 0.65518042 0.40208029
0.33143638 0.10245401 0.65537247
0.20965120 0.22927653 0.48289158
0.64487393 0.27989799 0.31884514
0.68638581 0.35405630 0.55065436
0.12766224 0.52738735 0.70324201
0.34051455 0.55727996 0.82605200
0.40884566 0.73551460 0.39798544
0.59510471 0.68569356 0.27014224
0.61950441 0.70363539 0.51429540
0.28140045 0.67455317 0.54003738
position of ions in cartesian coordinates (Angst):
4.66200270 2.39950060 4.88481490
5.25699640 4.90715260 4.07779060
3.14759630 3.53957780 6.80812750
3.33397700 6.01497470 5.75386830
3.27588850 2.28271300 5.75027280
5.86705440 3.41638610 4.40816100
2.75207080 5.11558190 7.01156190
5.35148130 6.55180420 4.02080290
3.31436380 1.02454010 6.55372470
2.09651200 2.29276530 4.82891580
6.44873930 2.79897990 3.18845140
6.86385810 3.54056300 5.50654360
1.27662240 5.27387350 7.03242010
3.40514550 5.57279960 8.26052000
4.08845660 7.35514600 3.97985440
5.95104710 6.85693560 2.70142240
6.19504410 7.03635390 5.14295400
2.81400450 6.74553170 5.40037380
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1346
Maximum index for augmentation-charges 4072 (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) : 0.3696347E+03 (-0.1431551E+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 = 1024.38528822
-Hartree energ DENC = -2817.27086442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14813410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00223970
eigenvalues EBANDS = -270.35048573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.63465047 eV
energy without entropy = 369.63689017 energy(sigma->0) = 369.63539703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3650765E+03 (-0.3518583E+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 = 1024.38528822
-Hartree energ DENC = -2817.27086442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14813410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00224163
eigenvalues EBANDS = -635.43149927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.55811825 eV
energy without entropy = 4.55587663 energy(sigma->0) = 4.55737105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1000508E+03 (-0.9972239E+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 = 1024.38528822
-Hartree energ DENC = -2817.27086442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14813410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02409275
eigenvalues EBANDS = -735.50410769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49263905 eV
energy without entropy = -95.51673180 energy(sigma->0) = -95.50066996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4470773E+01 (-0.4459580E+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 = 1024.38528822
-Hartree energ DENC = -2817.27086442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14813410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03577606
eigenvalues EBANDS = -739.98656403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96341207 eV
energy without entropy = -99.99918814 energy(sigma->0) = -99.97533743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8686506E-01 (-0.8681950E-01)
number of electron 49.9999934 magnetization
augmentation part 2.6742425 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22217E+01
rms(prec ) = 0.27330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2817.27086442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14813410
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03500721
eigenvalues EBANDS = -740.07266024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05027714 eV
energy without entropy = -100.08528434 energy(sigma->0) = -100.06194621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8578737E+01 (-0.3024424E+01)
number of electron 49.9999944 magnetization
augmentation part 2.1187994 magnetization
Broyden mixing:
rms(total) = 0.11613E+01 rms(broyden)= 0.11609E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
1.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2920.15309182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82193630
PAW double counting = 3104.50206108 -3042.91436062
entropy T*S EENTRO = 0.02846626
eigenvalues EBANDS = -633.77699102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47154041 eV
energy without entropy = -91.50000666 energy(sigma->0) = -91.48102916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8564402E+00 (-0.1773748E+00)
number of electron 49.9999945 magnetization
augmentation part 2.0313121 magnetization
Broyden mixing:
rms(total) = 0.48041E+00 rms(broyden)= 0.48034E+00
rms(prec ) = 0.58951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.1321 1.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2947.38403042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94313569
PAW double counting = 4730.58097606 -4669.11927276
entropy T*S EENTRO = 0.02972308
eigenvalues EBANDS = -607.68607131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61510025 eV
energy without entropy = -90.64482333 energy(sigma->0) = -90.62500794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4001740E+00 (-0.5584481E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0524771 magnetization
Broyden mixing:
rms(total) = 0.16457E+00 rms(broyden)= 0.16455E+00
rms(prec ) = 0.23001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.1726 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2963.24957598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20360979
PAW double counting = 5453.48875585 -5392.03504749
entropy T*S EENTRO = 0.03002502
eigenvalues EBANDS = -592.67313288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21492627 eV
energy without entropy = -90.24495129 energy(sigma->0) = -90.22493461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9409243E-01 (-0.1307670E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0560875 magnetization
Broyden mixing:
rms(total) = 0.43999E-01 rms(broyden)= 0.43978E-01
rms(prec ) = 0.90946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
2.3584 1.1163 1.1163 1.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2979.37427984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19820416
PAW double counting = 5733.11393103 -5671.71165967
entropy T*S EENTRO = 0.02647495
eigenvalues EBANDS = -577.39394388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12083384 eV
energy without entropy = -90.14730879 energy(sigma->0) = -90.12965883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8425511E-02 (-0.4445472E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0466055 magnetization
Broyden mixing:
rms(total) = 0.33645E-01 rms(broyden)= 0.33631E-01
rms(prec ) = 0.61185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.2090 2.2090 0.9635 1.1850 1.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2987.59687305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54181844
PAW double counting = 5767.30287567 -5705.91358401
entropy T*S EENTRO = 0.02487292
eigenvalues EBANDS = -569.49195772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11240833 eV
energy without entropy = -90.13728126 energy(sigma->0) = -90.12069931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5054375E-02 (-0.1684333E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0538767 magnetization
Broyden mixing:
rms(total) = 0.18843E-01 rms(broyden)= 0.18830E-01
rms(prec ) = 0.38005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
2.5055 2.3437 0.9808 0.9808 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2989.59443030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49567268
PAW double counting = 5704.11598282 -5642.68283058
entropy T*S EENTRO = 0.02678396
eigenvalues EBANDS = -567.49908070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11746271 eV
energy without entropy = -90.14424666 energy(sigma->0) = -90.12639069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7079877E-03 (-0.4890491E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0511834 magnetization
Broyden mixing:
rms(total) = 0.14448E-01 rms(broyden)= 0.14446E-01
rms(prec ) = 0.27090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
2.6350 2.6350 0.9174 1.1632 1.1632 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2992.56164705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60812305
PAW double counting = 5719.79538637 -5658.36541694
entropy T*S EENTRO = 0.02561474
eigenvalues EBANDS = -564.64067028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11817069 eV
energy without entropy = -90.14378543 energy(sigma->0) = -90.12670894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4176324E-02 (-0.7911674E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0482427 magnetization
Broyden mixing:
rms(total) = 0.11610E-01 rms(broyden)= 0.11595E-01
rms(prec ) = 0.19584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.9664 2.3443 1.6031 1.1928 1.1928 0.9598 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2994.17904137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62724067
PAW double counting = 5712.22044349 -5650.78360851
entropy T*S EENTRO = 0.02265590
eigenvalues EBANDS = -563.05047662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12234702 eV
energy without entropy = -90.14500292 energy(sigma->0) = -90.12989899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2503523E-02 (-0.1385953E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0486744 magnetization
Broyden mixing:
rms(total) = 0.84967E-02 rms(broyden)= 0.84948E-02
rms(prec ) = 0.13778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
4.0851 2.3668 2.3668 1.1804 1.1804 0.9848 0.8986 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.13896728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64800970
PAW double counting = 5714.17549722 -5652.73493393
entropy T*S EENTRO = 0.02185682
eigenvalues EBANDS = -562.11675248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12485054 eV
energy without entropy = -90.14670736 energy(sigma->0) = -90.13213615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2288180E-02 (-0.6357997E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0487307 magnetization
Broyden mixing:
rms(total) = 0.38398E-02 rms(broyden)= 0.38354E-02
rms(prec ) = 0.77845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
5.1267 2.6710 2.2494 1.6076 1.1456 1.1456 0.9448 0.9448 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.82827704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65497334
PAW double counting = 5710.39954967 -5648.95860774
entropy T*S EENTRO = 0.02093294
eigenvalues EBANDS = -561.43614931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12713872 eV
energy without entropy = -90.14807166 energy(sigma->0) = -90.13411637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2347324E-02 (-0.5018511E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0490956 magnetization
Broyden mixing:
rms(total) = 0.38979E-02 rms(broyden)= 0.38915E-02
rms(prec ) = 0.64966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8022
5.4457 2.6738 2.6738 1.7510 0.9923 0.9923 1.1364 1.1364 0.8833 1.0694
1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.86155014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64258314
PAW double counting = 5707.90026481 -5646.45927933
entropy T*S EENTRO = 0.01970553
eigenvalues EBANDS = -561.39164946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12948605 eV
energy without entropy = -90.14919158 energy(sigma->0) = -90.13605456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.8572576E-03 (-0.3092613E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0493779 magnetization
Broyden mixing:
rms(total) = 0.30268E-02 rms(broyden)= 0.30202E-02
rms(prec ) = 0.52706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8886
6.0972 3.7234 2.6994 1.8844 1.0151 1.0151 1.3427 1.1831 1.1831 0.9784
0.8176 0.7234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.88654481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64139526
PAW double counting = 5709.20931043 -5647.76787113
entropy T*S EENTRO = 0.01818939
eigenvalues EBANDS = -561.36526185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13034330 eV
energy without entropy = -90.14853269 energy(sigma->0) = -90.13640643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.3228931E-03 (-0.5168584E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0493822 magnetization
Broyden mixing:
rms(total) = 0.31342E-02 rms(broyden)= 0.31302E-02
rms(prec ) = 0.49292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
6.4297 3.9079 2.6767 2.0246 1.4703 1.1593 1.1593 0.9398 0.8954 0.9971
0.9971 0.8070 0.8070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.87910316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63998794
PAW double counting = 5710.20153630 -5648.76014200
entropy T*S EENTRO = 0.01717482
eigenvalues EBANDS = -561.37055952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13066620 eV
energy without entropy = -90.14784102 energy(sigma->0) = -90.13639114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7542354E-04 (-0.9520922E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0492525 magnetization
Broyden mixing:
rms(total) = 0.20136E-02 rms(broyden)= 0.20127E-02
rms(prec ) = 0.36209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
6.7864 4.2052 2.6994 1.9364 1.9364 1.0713 1.0713 1.1465 1.1465 1.0597
1.0597 0.9516 0.7668 0.7668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.84795982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63768020
PAW double counting = 5709.69374667 -5648.25216068
entropy T*S EENTRO = 0.01690200
eigenvalues EBANDS = -561.39938939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13074162 eV
energy without entropy = -90.14764362 energy(sigma->0) = -90.13637562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.6153223E-04 (-0.8752915E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0489813 magnetization
Broyden mixing:
rms(total) = 0.22911E-02 rms(broyden)= 0.22894E-02
rms(prec ) = 0.35454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0951
8.4858 5.5175 3.0239 2.4613 2.0736 0.9932 0.9932 1.1604 1.1604 0.8786
0.8786 1.1076 0.9546 0.9546 0.7832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.85009747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63862883
PAW double counting = 5711.22937300 -5649.78826457
entropy T*S EENTRO = 0.01641709
eigenvalues EBANDS = -561.39729944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13080315 eV
energy without entropy = -90.14722024 energy(sigma->0) = -90.13627552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) : 0.3425951E-04 (-0.8391289E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0488888 magnetization
Broyden mixing:
rms(total) = 0.24411E-02 rms(broyden)= 0.24387E-02
rms(prec ) = 0.31429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0808
9.3851 5.3790 2.9176 2.4580 1.9943 1.0490 1.0490 0.9936 0.9936 1.2593
1.1690 1.1690 0.9479 0.9479 0.7901 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.79094451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63628566
PAW double counting = 5710.55311289 -5649.11186226
entropy T*S EENTRO = 0.01549929
eigenvalues EBANDS = -561.45329937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13076889 eV
energy without entropy = -90.14626818 energy(sigma->0) = -90.13593532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4956655E-04 (-0.3284824E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0491443 magnetization
Broyden mixing:
rms(total) = 0.20986E-02 rms(broyden)= 0.20961E-02
rms(prec ) = 0.27248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0169
8.7138 5.8484 3.2101 2.5524 2.0250 1.0333 1.0333 1.4640 0.9869 0.9869
1.1582 1.1582 0.9672 0.9231 0.9231 0.6514 0.6514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.74708969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63373749
PAW double counting = 5709.25926067 -5647.81721666
entropy T*S EENTRO = 0.01528538
eigenvalues EBANDS = -561.49523507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13081846 eV
energy without entropy = -90.14610384 energy(sigma->0) = -90.13591359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2793758E-04 (-0.3469828E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0493269 magnetization
Broyden mixing:
rms(total) = 0.16877E-02 rms(broyden)= 0.16875E-02
rms(prec ) = 0.21539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0724
9.6776 6.0490 3.3772 2.6206 2.1754 1.7666 1.0179 1.0179 0.9924 0.9924
1.1724 1.1724 1.0272 1.0272 0.9408 0.8275 0.8275 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.72722008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63247127
PAW double counting = 5708.17101450 -5646.72863534
entropy T*S EENTRO = 0.01531019
eigenvalues EBANDS = -561.51422635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13084640 eV
energy without entropy = -90.14615659 energy(sigma->0) = -90.13594979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1943274E-04 (-0.6884149E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0494672 magnetization
Broyden mixing:
rms(total) = 0.10294E-02 rms(broyden)= 0.10278E-02
rms(prec ) = 0.12988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0674
9.9525 6.1277 3.6541 2.6406 2.1484 1.6257 1.6257 1.0400 1.0400 1.1842
1.1842 0.9903 0.9903 1.0845 0.9509 0.8311 0.7762 0.7762 0.6578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.72134797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63234854
PAW double counting = 5708.76161636 -5647.31923548
entropy T*S EENTRO = 0.01529592
eigenvalues EBANDS = -561.51998261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13086583 eV
energy without entropy = -90.14616175 energy(sigma->0) = -90.13596447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.2010419E-04 (-0.9092531E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0493792 magnetization
Broyden mixing:
rms(total) = 0.45404E-03 rms(broyden)= 0.45393E-03
rms(prec ) = 0.57974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0880
9.4245 7.1271 3.8945 2.4908 2.4908 2.0596 2.0596 1.0295 1.0295 1.1635
1.1635 0.9824 0.9824 0.9753 0.9753 0.9298 0.7590 0.7590 0.7523 0.7107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.73532164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63310516
PAW double counting = 5709.48191420 -5648.03963204
entropy T*S EENTRO = 0.01530683
eigenvalues EBANDS = -561.50669785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13088593 eV
energy without entropy = -90.14619277 energy(sigma->0) = -90.13598821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1011994E-04 (-0.4850969E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0493010 magnetization
Broyden mixing:
rms(total) = 0.24609E-03 rms(broyden)= 0.24586E-03
rms(prec ) = 0.30709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
9.5236 7.1265 4.3572 2.7250 2.3337 1.8333 1.8333 1.0324 1.0324 1.1849
1.1849 0.9889 0.9889 1.0942 0.8967 0.8967 0.9261 0.9261 0.7795 0.7795
0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.73919792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63335206
PAW double counting = 5709.80903612 -5648.36679042
entropy T*S EENTRO = 0.01528984
eigenvalues EBANDS = -561.50302515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13089605 eV
energy without entropy = -90.14618590 energy(sigma->0) = -90.13599267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.4204691E-05 (-0.1108211E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0493010 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.38528822
-Hartree energ DENC = -2995.73750883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63314812
PAW double counting = 5709.55167895 -5648.10943992
entropy T*S EENTRO = 0.01529355
eigenvalues EBANDS = -561.50451153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13090026 eV
energy without entropy = -90.14619380 energy(sigma->0) = -90.13599811
--------------------------------------------------------------------------------------------------------
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 -79.6137 2 -79.4341 3 -79.7131 4 -79.8573 5 -93.1263
6 -93.0386 7 -93.0743 8 -92.5405 9 -39.6352 10 -39.6077
11 -39.5869 12 -39.5758 13 -39.7221 14 -39.6427 15 -39.5376
16 -39.2304 17 -39.5297 18 -44.2607
E-fermi : -5.6327 XC(G=0): -2.6271 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4308 2.00000
2 -23.9806 2.00000
3 -23.6099 2.00000
4 -23.2324 2.00000
5 -14.0831 2.00000
6 -13.3448 2.00000
7 -12.6794 2.00000
8 -11.5560 2.00000
9 -10.4517 2.00000
10 -10.0214 2.00000
11 -9.3737 2.00000
12 -9.2643 2.00000
13 -8.9138 2.00000
14 -8.8731 2.00000
15 -8.3034 2.00000
16 -8.1123 2.00000
17 -7.9190 2.00000
18 -7.3516 2.00000
19 -7.2430 2.00000
20 -6.9526 2.00000
21 -6.7662 2.00000
22 -6.2955 2.00003
23 -6.1111 2.00370
24 -6.0746 2.00767
25 -5.7962 1.98875
26 -0.0537 0.00000
27 0.2605 0.00000
28 0.4712 0.00000
29 0.6418 0.00000
30 0.8729 0.00000
31 1.2268 0.00000
32 1.3291 0.00000
33 1.5360 0.00000
34 1.6150 0.00000
35 1.7316 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4314 2.00000
2 -23.9811 2.00000
3 -23.6103 2.00000
4 -23.2329 2.00000
5 -14.0834 2.00000
6 -13.3451 2.00000
7 -12.6797 2.00000
8 -11.5567 2.00000
9 -10.4504 2.00000
10 -10.0227 2.00000
11 -9.3759 2.00000
12 -9.2643 2.00000
13 -8.9136 2.00000
14 -8.8726 2.00000
15 -8.3040 2.00000
16 -8.1133 2.00000
17 -7.9198 2.00000
18 -7.3519 2.00000
19 -7.2436 2.00000
20 -6.9548 2.00000
21 -6.7670 2.00000
22 -6.2975 2.00003
23 -6.1142 2.00347
24 -6.0705 2.00829
25 -5.7994 1.99620
26 0.1228 0.00000
27 0.2877 0.00000
28 0.4669 0.00000
29 0.6351 0.00000
30 0.7750 0.00000
31 0.9861 0.00000
32 1.3042 0.00000
33 1.4006 0.00000
34 1.6123 0.00000
35 1.6897 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4312 2.00000
2 -23.9810 2.00000
3 -23.6103 2.00000
4 -23.2330 2.00000
5 -14.0827 2.00000
6 -13.3450 2.00000
7 -12.6817 2.00000
8 -11.5567 2.00000
9 -10.4463 2.00000
10 -10.0229 2.00000
11 -9.3745 2.00000
12 -9.2735 2.00000
13 -8.9099 2.00000
14 -8.8726 2.00000
15 -8.3043 2.00000
16 -8.1149 2.00000
17 -7.9214 2.00000
18 -7.3522 2.00000
19 -7.2410 2.00000
20 -6.9531 2.00000
21 -6.7636 2.00000
22 -6.2885 2.00004
23 -6.1205 2.00303
24 -6.0777 2.00723
25 -5.7929 1.98062
26 -0.0146 0.00000
27 0.3177 0.00000
28 0.4195 0.00000
29 0.6818 0.00000
30 0.9644 0.00000
31 1.0532 0.00000
32 1.1888 0.00000
33 1.5686 0.00000
34 1.5916 0.00000
35 1.6962 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4314 2.00000
2 -23.9810 2.00000
3 -23.6104 2.00000
4 -23.2329 2.00000
5 -14.0834 2.00000
6 -13.3450 2.00000
7 -12.6798 2.00000
8 -11.5568 2.00000
9 -10.4515 2.00000
10 -10.0221 2.00000
11 -9.3744 2.00000
12 -9.2645 2.00000
13 -8.9141 2.00000
14 -8.8740 2.00000
15 -8.3029 2.00000
16 -8.1141 2.00000
17 -7.9197 2.00000
18 -7.3518 2.00000
19 -7.2444 2.00000
20 -6.9535 2.00000
21 -6.7660 2.00000
22 -6.2963 2.00003
23 -6.1104 2.00375
24 -6.0766 2.00739
25 -5.7977 1.99225
26 0.0274 0.00000
27 0.2624 0.00000
28 0.4796 0.00000
29 0.6463 0.00000
30 0.7761 0.00000
31 1.2122 0.00000
32 1.2829 0.00000
33 1.4851 0.00000
34 1.5683 0.00000
35 1.7414 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4312 2.00000
2 -23.9811 2.00000
3 -23.6104 2.00000
4 -23.2328 2.00000
5 -14.0826 2.00000
6 -13.3450 2.00000
7 -12.6817 2.00000
8 -11.5568 2.00000
9 -10.4446 2.00000
10 -10.0237 2.00000
11 -9.3763 2.00000
12 -9.2730 2.00000
13 -8.9090 2.00000
14 -8.8717 2.00000
15 -8.3042 2.00000
16 -8.1152 2.00000
17 -7.9218 2.00000
18 -7.3518 2.00000
19 -7.2406 2.00000
20 -6.9548 2.00000
21 -6.7635 2.00000
22 -6.2901 2.00003
23 -6.1227 2.00289
24 -6.0727 2.00795
25 -5.7954 1.98685
26 0.1358 0.00000
27 0.3257 0.00000
28 0.5320 0.00000
29 0.5820 0.00000
30 0.8142 0.00000
31 1.1092 0.00000
32 1.1817 0.00000
33 1.3945 0.00000
34 1.4819 0.00000
35 1.6407 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4313 2.00000
2 -23.9811 2.00000
3 -23.6104 2.00000
4 -23.2329 2.00000
5 -14.0826 2.00000
6 -13.3450 2.00000
7 -12.6817 2.00000
8 -11.5566 2.00000
9 -10.4459 2.00000
10 -10.0229 2.00000
11 -9.3748 2.00000
12 -9.2732 2.00000
13 -8.9097 2.00000
14 -8.8731 2.00000
15 -8.3032 2.00000
16 -8.1160 2.00000
17 -7.9215 2.00000
18 -7.3518 2.00000
19 -7.2412 2.00000
20 -6.9533 2.00000
21 -6.7627 2.00000
22 -6.2886 2.00004
23 -6.1194 2.00310
24 -6.0788 2.00709
25 -5.7936 1.98233
26 0.0169 0.00000
27 0.2948 0.00000
28 0.5183 0.00000
29 0.6923 0.00000
30 0.9125 0.00000
31 1.0629 0.00000
32 1.2811 0.00000
33 1.4488 0.00000
34 1.5212 0.00000
35 1.5701 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4313 2.00000
2 -23.9809 2.00000
3 -23.6104 2.00000
4 -23.2329 2.00000
5 -14.0834 2.00000
6 -13.3451 2.00000
7 -12.6798 2.00000
8 -11.5569 2.00000
9 -10.4500 2.00000
10 -10.0228 2.00000
11 -9.3760 2.00000
12 -9.2641 2.00000
13 -8.9136 2.00000
14 -8.8731 2.00000
15 -8.3029 2.00000
16 -8.1145 2.00000
17 -7.9199 2.00000
18 -7.3516 2.00000
19 -7.2442 2.00000
20 -6.9548 2.00000
21 -6.7659 2.00000
22 -6.2971 2.00003
23 -6.1126 2.00358
24 -6.0718 2.00809
25 -5.8000 1.99765
26 0.1390 0.00000
27 0.3171 0.00000
28 0.5152 0.00000
29 0.6695 0.00000
30 0.8055 0.00000
31 1.0083 0.00000
32 1.2567 0.00000
33 1.3964 0.00000
34 1.5375 0.00000
35 1.5938 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4309 2.00000
2 -23.9806 2.00000
3 -23.6100 2.00000
4 -23.2325 2.00000
5 -14.0825 2.00000
6 -13.3447 2.00000
7 -12.6815 2.00000
8 -11.5565 2.00000
9 -10.4440 2.00000
10 -10.0234 2.00000
11 -9.3762 2.00000
12 -9.2725 2.00000
13 -8.9088 2.00000
14 -8.8719 2.00000
15 -8.3028 2.00000
16 -8.1160 2.00000
17 -7.9214 2.00000
18 -7.3509 2.00000
19 -7.2403 2.00000
20 -6.9541 2.00000
21 -6.7622 2.00000
22 -6.2893 2.00004
23 -6.1210 2.00300
24 -6.0736 2.00783
25 -5.7955 1.98701
26 0.1435 0.00000
27 0.3151 0.00000
28 0.5744 0.00000
29 0.6075 0.00000
30 0.9181 0.00000
31 1.1587 0.00000
32 1.2435 0.00000
33 1.3673 0.00000
34 1.4170 0.00000
35 1.6512 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 -0.042 -0.020 0.010 0.053 0.025 -0.013
-16.746 20.547 0.053 0.025 -0.013 -0.067 -0.032 0.017
-0.042 0.053 -10.242 0.019 -0.047 12.650 -0.026 0.063
-0.020 0.025 0.019 -10.236 0.061 -0.026 12.642 -0.081
0.010 -0.013 -0.047 0.061 -10.321 0.063 -0.081 12.755
0.053 -0.067 12.650 -0.026 0.063 -15.544 0.035 -0.084
0.025 -0.032 -0.026 12.642 -0.081 0.035 -15.533 0.109
-0.013 0.017 0.063 -0.081 12.755 -0.084 0.109 -15.685
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.146 0.067 -0.036 0.059 0.027 -0.015
0.573 0.140 0.136 0.063 -0.034 0.027 0.012 -0.007
0.146 0.136 2.285 -0.040 0.091 0.293 -0.027 0.064
0.067 0.063 -0.040 2.292 -0.120 -0.027 0.287 -0.083
-0.036 -0.034 0.091 -0.120 2.443 0.064 -0.083 0.400
0.059 0.027 0.293 -0.027 0.064 0.042 -0.008 0.018
0.027 0.012 -0.027 0.287 -0.083 -0.008 0.042 -0.023
-0.015 -0.007 0.064 -0.083 0.400 0.018 -0.023 0.074
------------------------ 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 -2.54747 1186.70008 -159.76948 -33.85868 -133.71750 -673.49134
Hartree 758.32121 1576.41461 660.99848 -15.42715 -72.61786 -490.42174
E(xc) -204.42733 -203.56764 -204.58673 -0.08132 -0.25303 -0.43916
Local -1341.09189 -3308.61622 -1095.61995 41.00907 195.59874 1154.24837
n-local 15.09456 16.51786 16.22850 -0.91512 0.08247 1.35584
augment 7.77722 6.08857 8.08648 0.67469 0.58865 0.13490
Kinetic 757.39575 715.02019 765.79475 9.15606 10.06134 7.19916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9448976 -3.9094884 -1.3348943 0.5575535 -0.2571811 -1.4139715
in kB -3.1160708 -6.2636937 -2.1387374 0.8932996 -0.4120498 -2.2654331
external PRESSURE = -3.8395006 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
-----------------------------------------------------------------------------------------------
-.505E+02 0.187E+03 0.657E+02 0.548E+02 -.204E+03 -.737E+02 -.427E+01 0.172E+02 0.802E+01 -.387E-03 0.638E-03 0.121E-03
-.530E+02 -.386E+02 0.127E+03 0.396E+02 0.355E+02 -.132E+03 0.134E+02 0.274E+01 0.519E+01 -.161E-03 -.394E-04 -.963E-04
0.617E+02 0.774E+02 -.175E+03 -.561E+02 -.846E+02 0.192E+03 -.555E+01 0.722E+01 -.168E+02 -.620E-04 -.531E-03 0.866E-04
0.367E+02 -.136E+03 -.247E+00 -.465E+01 0.123E+03 -.913E+01 -.319E+02 0.126E+02 0.963E+01 0.196E-04 0.322E-03 -.337E-03
0.108E+03 0.148E+03 -.322E+01 -.111E+03 -.150E+03 0.282E+01 0.218E+01 0.222E+01 0.481E+00 -.409E-03 -.291E-04 0.150E-03
-.168E+03 0.614E+02 0.450E+02 0.172E+03 -.622E+02 -.451E+02 -.402E+01 0.107E+01 0.360E-01 -.870E-04 0.641E-03 0.725E-04
0.998E+02 -.670E+02 -.145E+03 -.102E+03 0.693E+02 0.147E+03 0.206E+01 -.235E+01 -.191E+01 -.281E-04 0.368E-04 0.192E-04
-.535E+02 -.148E+03 0.549E+02 0.563E+02 0.152E+03 -.569E+02 -.275E+01 -.450E+01 0.184E+01 -.209E-03 -.471E-03 -.356E-04
0.785E+01 0.434E+02 -.252E+02 -.773E+01 -.459E+02 0.268E+02 -.837E-01 0.265E+01 -.171E+01 -.100E-03 0.153E-04 0.507E-04
0.445E+02 0.165E+02 0.274E+02 -.469E+02 -.164E+02 -.293E+02 0.246E+01 -.158E-01 0.191E+01 0.638E-04 -.738E-06 0.551E-04
-.306E+02 0.228E+02 0.401E+02 0.318E+02 -.241E+02 -.427E+02 -.123E+01 0.135E+01 0.262E+01 -.118E-03 0.188E-03 0.103E-03
-.462E+02 0.459E+01 -.274E+02 0.484E+02 -.433E+01 0.298E+02 -.210E+01 -.265E+00 -.233E+01 -.707E-04 0.884E-04 -.315E-05
0.506E+02 -.106E+02 -.146E+02 -.539E+02 0.109E+02 0.147E+02 0.315E+01 -.322E+00 -.377E-01 -.227E-04 0.463E-04 0.432E-04
-.892E+01 -.195E+02 -.486E+02 0.103E+02 0.204E+02 0.514E+02 -.144E+01 -.101E+01 -.270E+01 -.428E-04 0.479E-04 0.610E-04
0.200E+02 -.373E+02 0.207E+02 -.224E+02 0.388E+02 -.209E+02 0.246E+01 -.168E+01 0.142E+00 -.974E-04 -.946E-04 -.365E-04
-.207E+02 -.210E+02 0.392E+02 0.222E+02 0.217E+02 -.422E+02 -.121E+01 -.639E+00 0.281E+01 -.107E-03 -.145E-03 0.242E-04
-.335E+02 -.280E+02 -.220E+02 0.353E+02 0.291E+02 0.244E+02 -.177E+01 -.102E+01 -.238E+01 0.381E-05 -.111E-03 0.440E-04
0.620E+02 -.844E+02 0.332E+02 -.666E+02 0.911E+02 -.366E+02 0.440E+01 -.651E+01 0.330E+01 -.939E-05 0.156E-06 -.191E-04
-----------------------------------------------------------------------------------------------
0.262E+02 -.287E+02 -.816E+01 0.568E-13 0.142E-13 -.355E-13 -.263E+02 0.287E+02 0.817E+01 -.183E-02 0.601E-03 0.303E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66200 2.39950 4.88481 0.012154 0.025476 -0.014711
5.25700 4.90715 4.07779 0.038645 -0.370092 -0.098881
3.14760 3.53958 6.80813 0.037242 0.004406 -0.045801
3.33398 6.01497 5.75387 0.099155 -0.185035 0.254813
3.27589 2.28271 5.75027 -0.111371 -0.014258 0.075092
5.86705 3.41639 4.40816 -0.278423 0.282853 -0.038208
2.75207 5.11558 7.01156 -0.121026 -0.051163 0.176480
5.35148 6.55180 4.02080 0.035772 0.041898 -0.188650
3.31436 1.02454 6.55372 0.034952 0.103383 -0.078924
2.09651 2.29277 4.82892 0.120101 0.003312 0.019936
6.44874 2.79898 3.18845 0.039548 0.072199 -0.030695
6.86386 3.54056 5.50654 0.049544 -0.010703 0.017409
1.27662 5.27387 7.03242 -0.159938 -0.004704 0.103629
3.40515 5.57280 8.26052 -0.014118 -0.052755 0.118966
4.08846 7.35515 3.97985 0.035533 -0.176160 -0.094427
5.95105 6.85694 2.70142 0.335812 0.089177 -0.156436
6.19504 7.03635 5.14295 0.058230 0.085911 0.054633
2.81400 6.74553 5.40037 -0.211812 0.156255 -0.074225
-----------------------------------------------------------------------------------
total drift: -0.014389 -0.000083 0.009026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1309002584 eV
energy without entropy= -90.1461938041 energy(sigma->0) = -90.13599811
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.231 2.978 0.004 4.213
3 1.236 2.975 0.005 4.215
4 1.245 2.962 0.010 4.217
5 0.670 0.953 0.305 1.928
6 0.669 0.951 0.305 1.925
7 0.675 0.969 0.305 1.949
8 0.683 0.970 0.209 1.862
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.606
User time (sec): 161.643
System time (sec): 0.964
Elapsed time (sec): 162.743
Maximum memory used (kb): 894032.
Average memory used (kb): N/A
Minor page faults: 197358
Major page faults: 0
Voluntary context switches: 2393