./iterations/neb0_image05_iter2_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:32:28
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 0.230 0.484- 6 1.64 5 1.64
2 0.565 0.461 0.382- 8 1.62 6 1.64
3 0.328 0.368 0.666- 7 1.56 5 1.63
4 0.317 0.615 0.592- 7 1.55
5 0.332 0.235 0.573- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.604 0.313 0.438- 11 1.47 12 1.48 2 1.64 1 1.64
7 0.278 0.512 0.702- 13 1.45 14 1.46 4 1.55 3 1.56
8 0.522 0.616 0.406- 16 1.35 17 1.41 2 1.62
9 0.330 0.117 0.662- 5 1.48
10 0.216 0.235 0.480- 5 1.48
11 0.667 0.237 0.328- 6 1.47
12 0.694 0.328 0.555- 6 1.48
13 0.134 0.509 0.705- 7 1.45
14 0.344 0.551 0.827- 7 1.46
15 0.353 0.794 0.368-
16 0.553 0.689 0.297- 8 1.35
17 0.583 0.677 0.517- 8 1.41
18 0.321 0.786 0.550-
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)
0.469651770 0.230067710 0.484111320
0.565371180 0.461373300 0.381539370
0.328276060 0.368476250 0.666166710
0.316733380 0.614842670 0.591692160
0.331676820 0.234577620 0.572886380
0.603700610 0.312634930 0.438341520
0.278391700 0.512136400 0.701708900
0.521504470 0.615557660 0.405749610
0.330031520 0.116980260 0.661994370
0.216352390 0.235284980 0.480192560
0.666660970 0.237310200 0.328336890
0.694193190 0.327574060 0.554621230
0.133574130 0.509093340 0.704838170
0.343624320 0.551118050 0.826596600
0.352957740 0.793922070 0.367885420
0.553354440 0.689233180 0.297102540
0.582786130 0.676818800 0.516936240
0.321245350 0.785516480 0.550358020
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)
0.46965177 0.23006771 0.48411132
0.56537118 0.46137330 0.38153937
0.32827606 0.36847625 0.66616671
0.31673338 0.61484267 0.59169216
0.33167682 0.23457762 0.57288638
0.60370061 0.31263493 0.43834152
0.27839170 0.51213640 0.70170890
0.52150447 0.61555766 0.40574961
0.33003152 0.11698026 0.66199437
0.21635239 0.23528498 0.48019256
0.66666097 0.23731020 0.32833689
0.69419319 0.32757406 0.55462123
0.13357413 0.50909334 0.70483817
0.34362432 0.55111805 0.82659660
0.35295774 0.79392207 0.36788542
0.55335444 0.68923318 0.29710254
0.58278613 0.67681880 0.51693624
0.32124535 0.78551648 0.55035802
position of ions in cartesian coordinates (Angst):
4.69651770 2.30067710 4.84111320
5.65371180 4.61373300 3.81539370
3.28276060 3.68476250 6.66166710
3.16733380 6.14842670 5.91692160
3.31676820 2.34577620 5.72886380
6.03700610 3.12634930 4.38341520
2.78391700 5.12136400 7.01708900
5.21504470 6.15557660 4.05749610
3.30031520 1.16980260 6.61994370
2.16352390 2.35284980 4.80192560
6.66660970 2.37310200 3.28336890
6.94193190 3.27574060 5.54621230
1.33574130 5.09093340 7.04838170
3.43624320 5.51118050 8.26596600
3.52957740 7.93922070 3.67885420
5.53354440 6.89233180 2.97102540
5.82786130 6.76818800 5.16936240
3.21245350 7.85516480 5.50358020
--------------------------------------------------------------------------------------------------------
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 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3710626E+03 (-0.1425307E+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 = 943.67724003
-Hartree energ DENC = -2739.86130811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.41044167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00826292
eigenvalues EBANDS = -264.88034880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.06257986 eV
energy without entropy = 371.07084278 energy(sigma->0) = 371.06533417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3609314E+03 (-0.3485494E+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 = 943.67724003
-Hartree energ DENC = -2739.86130811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.41044167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00363233
eigenvalues EBANDS = -625.82364359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10.13118032 eV
energy without entropy = 10.12754799 energy(sigma->0) = 10.12996954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1004219E+03 (-0.9966979E+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 = 943.67724003
-Hartree energ DENC = -2739.86130811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.41044167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01226183
eigenvalues EBANDS = -726.25412955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29067615 eV
energy without entropy = -90.30293797 energy(sigma->0) = -90.29476342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4620784E+01 (-0.4606346E+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 = 943.67724003
-Hartree energ DENC = -2739.86130811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.41044167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160362
eigenvalues EBANDS = -730.87425492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.91145972 eV
energy without entropy = -94.92306334 energy(sigma->0) = -94.91532759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9379309E-01 (-0.9375876E-01)
number of electron 49.9999972 magnetization
augmentation part 2.6860639 magnetization
Broyden mixing:
rms(total) = 0.23561E+01 rms(broyden)= 0.23553E+01
rms(prec ) = 0.29084E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2739.86130811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.41044167
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160254
eigenvalues EBANDS = -730.96804693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.00525281 eV
energy without entropy = -95.01685535 energy(sigma->0) = -95.00912032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.9744021E+01 (-0.3412339E+01)
number of electron 49.9999984 magnetization
augmentation part 2.0353608 magnetization
Broyden mixing:
rms(total) = 0.12359E+01 rms(broyden)= 0.12353E+01
rms(prec ) = 0.13730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2847.89129844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.25011198
PAW double counting = 3217.07625544 -3155.53455006
entropy T*S EENTRO = 0.02579921
eigenvalues EBANDS = -618.49994111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.26123175 eV
energy without entropy = -85.28703096 energy(sigma->0) = -85.26983149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9097205E+00 (-0.2253419E+00)
number of electron 49.9999983 magnetization
augmentation part 1.9956218 magnetization
Broyden mixing:
rms(total) = 0.52951E+00 rms(broyden)= 0.52946E+00
rms(prec ) = 0.64427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
0.9981 1.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2865.12406678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.75878146
PAW double counting = 4826.62479968 -4765.10562187
entropy T*S EENTRO = 0.02472879
eigenvalues EBANDS = -601.84252371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.35151121 eV
energy without entropy = -84.37624000 energy(sigma->0) = -84.35975414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4235842E+00 (-0.8892633E-01)
number of electron 49.9999984 magnetization
augmentation part 1.9925577 magnetization
Broyden mixing:
rms(total) = 0.17568E+00 rms(broyden)= 0.17563E+00
rms(prec ) = 0.23291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
1.9829 0.9930 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2883.49281732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15820841
PAW double counting = 5829.05684820 -5767.58961017
entropy T*S EENTRO = 0.01373258
eigenvalues EBANDS = -584.38667998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.92792705 eV
energy without entropy = -83.94165963 energy(sigma->0) = -83.93250458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6064340E-01 (-0.1535623E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0087501 magnetization
Broyden mixing:
rms(total) = 0.72251E-01 rms(broyden)= 0.72223E-01
rms(prec ) = 0.11776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
2.2834 0.8562 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2893.18564246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78963526
PAW double counting = 6075.39736933 -6013.95483079
entropy T*S EENTRO = 0.01619911
eigenvalues EBANDS = -575.24240532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.86728365 eV
energy without entropy = -83.88348276 energy(sigma->0) = -83.87268335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1886288E-01 (-0.4523630E-02)
number of electron 49.9999984 magnetization
augmentation part 1.9961249 magnetization
Broyden mixing:
rms(total) = 0.35508E-01 rms(broyden)= 0.35493E-01
rms(prec ) = 0.68739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
2.2595 1.7672 0.8187 1.0641 1.0641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2900.97927598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18723889
PAW double counting = 6206.59784807 -6145.19166283
entropy T*S EENTRO = 0.01518903
eigenvalues EBANDS = -567.79014918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.84842077 eV
energy without entropy = -83.86360981 energy(sigma->0) = -83.85348378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.7050083E-03 (-0.8603817E-03)
number of electron 49.9999984 magnetization
augmentation part 1.9957845 magnetization
Broyden mixing:
rms(total) = 0.17494E-01 rms(broyden)= 0.17487E-01
rms(prec ) = 0.43795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
2.3300 2.3300 1.0795 1.0795 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2903.85762630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25491538
PAW double counting = 6197.16868937 -6135.75041086
entropy T*S EENTRO = 0.01661851
eigenvalues EBANDS = -564.99229308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.84771576 eV
energy without entropy = -83.86433428 energy(sigma->0) = -83.85325527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2690053E-02 (-0.4689091E-03)
number of electron 49.9999984 magnetization
augmentation part 1.9987486 magnetization
Broyden mixing:
rms(total) = 0.12209E-01 rms(broyden)= 0.12193E-01
rms(prec ) = 0.28399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
2.4098 2.4098 1.0641 1.0641 0.8374 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2906.53411545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31793655
PAW double counting = 6179.47211438 -6118.04009175
entropy T*S EENTRO = 0.01841703
eigenvalues EBANDS = -562.39705779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.85040582 eV
energy without entropy = -83.86882285 energy(sigma->0) = -83.85654483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3964421E-02 (-0.1133392E-03)
number of electron 49.9999984 magnetization
augmentation part 1.9973131 magnetization
Broyden mixing:
rms(total) = 0.71859E-02 rms(broyden)= 0.71832E-02
rms(prec ) = 0.18138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.8773 2.6026 1.5712 1.2622 1.0638 1.0638 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2908.20047378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34755542
PAW double counting = 6166.80892231 -6105.37248685
entropy T*S EENTRO = 0.01866331
eigenvalues EBANDS = -560.76894186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.85437024 eV
energy without entropy = -83.87303355 energy(sigma->0) = -83.86059134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3528761E-02 (-0.1052265E-03)
number of electron 49.9999984 magnetization
augmentation part 1.9974302 magnetization
Broyden mixing:
rms(total) = 0.44020E-02 rms(broyden)= 0.43977E-02
rms(prec ) = 0.99393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
3.9839 2.5034 2.0560 1.0391 1.0391 1.0951 1.0951 0.8529 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2909.72173820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37385018
PAW double counting = 6161.22154386 -6099.77994385
entropy T*S EENTRO = 0.01926102
eigenvalues EBANDS = -559.28326323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.85789900 eV
energy without entropy = -83.87716002 energy(sigma->0) = -83.86431934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1944912E-02 (-0.3024748E-04)
number of electron 49.9999984 magnetization
augmentation part 1.9971897 magnetization
Broyden mixing:
rms(total) = 0.29362E-02 rms(broyden)= 0.29330E-02
rms(prec ) = 0.62272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
4.8244 2.5408 2.1095 1.2409 1.2409 1.0850 1.0850 1.1154 0.8581 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2910.39680245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38262474
PAW double counting = 6160.80075326 -6099.35822200
entropy T*S EENTRO = 0.01961863
eigenvalues EBANDS = -558.62020732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.85984391 eV
energy without entropy = -83.87946254 energy(sigma->0) = -83.86638345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2030405E-02 (-0.3678464E-04)
number of electron 49.9999984 magnetization
augmentation part 1.9970223 magnetization
Broyden mixing:
rms(total) = 0.25537E-02 rms(broyden)= 0.25474E-02
rms(prec ) = 0.43919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7607
5.8102 2.4572 2.3296 1.8836 1.0623 1.0623 1.0942 1.0942 0.8414 0.8667
0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2910.60400176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37858360
PAW double counting = 6162.10691644 -6100.66423979
entropy T*S EENTRO = 0.02007340
eigenvalues EBANDS = -558.41159743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.86187432 eV
energy without entropy = -83.88194771 energy(sigma->0) = -83.86856545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.7271596E-03 (-0.6199463E-05)
number of electron 49.9999984 magnetization
augmentation part 1.9971075 magnetization
Broyden mixing:
rms(total) = 0.19037E-02 rms(broyden)= 0.18967E-02
rms(prec ) = 0.32919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
6.2521 2.4382 2.4382 2.0055 1.0274 1.0274 1.0922 1.0922 0.8459 0.8459
0.9077 0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2910.63767361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37644357
PAW double counting = 6163.88531001 -6102.44232486
entropy T*S EENTRO = 0.02050979
eigenvalues EBANDS = -558.37725759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.86260148 eV
energy without entropy = -83.88311126 energy(sigma->0) = -83.86943807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3977277E-03 (-0.8664827E-05)
number of electron 49.9999984 magnetization
augmentation part 1.9970911 magnetization
Broyden mixing:
rms(total) = 0.19307E-02 rms(broyden)= 0.19215E-02
rms(prec ) = 0.31954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
6.2418 2.4763 2.4763 1.9695 1.0697 1.0697 0.8533 0.8533 1.0646 1.0646
0.9713 0.9713 0.5662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2910.63893908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37480513
PAW double counting = 6164.34881644 -6102.90567844
entropy T*S EENTRO = 0.02102030
eigenvalues EBANDS = -558.37541477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.86299920 eV
energy without entropy = -83.88401951 energy(sigma->0) = -83.87000597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2771759E-04 (-0.8434623E-06)
number of electron 49.9999984 magnetization
augmentation part 1.9970301 magnetization
Broyden mixing:
rms(total) = 0.19806E-02 rms(broyden)= 0.19796E-02
rms(prec ) = 0.32703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
6.2423 2.4765 2.4765 1.9650 1.0710 1.0710 0.8538 0.8538 1.0625 1.0625
0.9718 0.9718 0.4807 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2910.63468892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37463252
PAW double counting = 6164.33581961 -6102.89267956
entropy T*S EENTRO = 0.02110580
eigenvalues EBANDS = -558.37960759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.86302692 eV
energy without entropy = -83.88413272 energy(sigma->0) = -83.87006219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3702352E-05 (-0.9712092E-07)
number of electron 49.9999984 magnetization
augmentation part 1.9970301 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.67724003
-Hartree energ DENC = -2910.63608729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37472089
PAW double counting = 6164.49769379 -6103.05462269
entropy T*S EENTRO = 0.02107941
eigenvalues EBANDS = -558.37820595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.86303062 eV
energy without entropy = -83.88411004 energy(sigma->0) = -83.87005709
--------------------------------------------------------------------------------------------------------
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 -79.8896 2 -80.8735 3 -79.6826 4 -78.3388 5 -93.1261
6 -93.5661 7 -91.8613 8 -94.3387 9 -39.7116 10 -39.6892
11 -40.0906 12 -40.0282 13 -38.9847 14 -38.9489 15 -39.0698
16 -41.4281 17 -40.8463 18 -41.2333
E-fermi : -4.7975 XC(G=0): -2.6726 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9783 2.00000
2 -24.2158 2.00000
3 -23.7140 2.00000
4 -21.7672 2.00000
5 -14.6888 2.00000
6 -13.6290 2.00000
7 -12.4189 2.00000
8 -11.1510 2.00000
9 -10.1613 2.00000
10 -9.9518 2.00000
11 -9.6955 2.00000
12 -9.2745 2.00000
13 -9.1159 2.00000
14 -8.9272 2.00000
15 -8.3983 2.00000
16 -8.2713 2.00000
17 -8.0379 2.00000
18 -7.6577 2.00000
19 -7.1924 2.00000
20 -6.9284 2.00000
21 -6.5175 2.00000
22 -6.2644 2.00000
23 -6.1521 2.00000
24 -5.1195 2.04520
25 -4.9486 1.95547
26 -2.9733 -0.00000
27 -1.9694 -0.00000
28 -0.0478 -0.00000
29 0.4047 -0.00000
30 0.5101 -0.00000
31 0.9086 0.00000
32 1.2197 0.00000
33 1.3970 0.00000
34 1.5201 0.00000
35 1.5685 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9788 2.00000
2 -24.2162 2.00000
3 -23.7146 2.00000
4 -21.7677 2.00000
5 -14.6891 2.00000
6 -13.6292 2.00000
7 -12.4194 2.00000
8 -11.1511 2.00000
9 -10.1599 2.00000
10 -9.9527 2.00000
11 -9.6974 2.00000
12 -9.2748 2.00000
13 -9.1161 2.00000
14 -8.9284 2.00000
15 -8.3978 2.00000
16 -8.2719 2.00000
17 -8.0388 2.00000
18 -7.6587 2.00000
19 -7.1935 2.00000
20 -6.9316 2.00000
21 -6.5149 2.00000
22 -6.2642 2.00000
23 -6.1560 2.00000
24 -5.1200 2.04495
25 -4.9503 1.96062
26 -2.9721 -0.00000
27 -1.9702 -0.00000
28 0.0277 -0.00000
29 0.4520 -0.00000
30 0.6113 0.00000
31 0.8600 0.00000
32 1.0315 0.00000
33 1.2327 0.00000
34 1.5244 0.00000
35 1.7101 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9788 2.00000
2 -24.2162 2.00000
3 -23.7146 2.00000
4 -21.7677 2.00000
5 -14.6889 2.00000
6 -13.6290 2.00000
7 -12.4202 2.00000
8 -11.1488 2.00000
9 -10.1712 2.00000
10 -9.9514 2.00000
11 -9.6967 2.00000
12 -9.2625 2.00000
13 -9.1066 2.00000
14 -8.9271 2.00000
15 -8.4082 2.00000
16 -8.2977 2.00000
17 -8.0401 2.00000
18 -7.6562 2.00000
19 -7.1908 2.00000
20 -6.9131 2.00000
21 -6.5145 2.00000
22 -6.2716 2.00000
23 -6.1191 2.00000
24 -5.1428 2.03483
25 -4.9499 1.95938
26 -2.9888 -0.00000
27 -1.9807 -0.00000
28 -0.0190 -0.00000
29 0.3993 -0.00000
30 0.5404 0.00000
31 1.0675 0.00000
32 1.1408 0.00000
33 1.1817 0.00000
34 1.4244 0.00000
35 1.5864 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9788 2.00000
2 -24.2163 2.00000
3 -23.7144 2.00000
4 -21.7677 2.00000
5 -14.6891 2.00000
6 -13.6292 2.00000
7 -12.4193 2.00000
8 -11.1511 2.00000
9 -10.1616 2.00000
10 -9.9525 2.00000
11 -9.6959 2.00000
12 -9.2745 2.00000
13 -9.1167 2.00000
14 -8.9273 2.00000
15 -8.3994 2.00000
16 -8.2721 2.00000
17 -8.0384 2.00000
18 -7.6588 2.00000
19 -7.1924 2.00000
20 -6.9291 2.00000
21 -6.5180 2.00000
22 -6.2645 2.00000
23 -6.1529 2.00000
24 -5.1210 2.04453
25 -4.9499 1.95940
26 -2.9743 -0.00000
27 -1.9721 -0.00000
28 0.0149 -0.00000
29 0.4202 -0.00000
30 0.6732 0.00000
31 0.8233 0.00000
32 1.0632 0.00000
33 1.2675 0.00000
34 1.5129 0.00000
35 1.5951 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9787 2.00000
2 -24.2162 2.00000
3 -23.7144 2.00000
4 -21.7677 2.00000
5 -14.6888 2.00000
6 -13.6291 2.00000
7 -12.4203 2.00000
8 -11.1485 2.00000
9 -10.1693 2.00000
10 -9.9517 2.00000
11 -9.6983 2.00000
12 -9.2622 2.00000
13 -9.1065 2.00000
14 -8.9275 2.00000
15 -8.4070 2.00000
16 -8.2977 2.00000
17 -8.0404 2.00000
18 -7.6564 2.00000
19 -7.1912 2.00000
20 -6.9159 2.00000
21 -6.5110 2.00000
22 -6.2708 2.00000
23 -6.1222 2.00000
24 -5.1429 2.03479
25 -4.9508 1.96210
26 -2.9875 -0.00000
27 -1.9803 -0.00000
28 0.0606 -0.00000
29 0.4072 -0.00000
30 0.8085 0.00000
31 0.9376 0.00000
32 1.0320 0.00000
33 1.1401 0.00000
34 1.3170 0.00000
35 1.4377 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9787 2.00000
2 -24.2162 2.00000
3 -23.7145 2.00000
4 -21.7677 2.00000
5 -14.6888 2.00000
6 -13.6290 2.00000
7 -12.4203 2.00000
8 -11.1487 2.00000
9 -10.1711 2.00000
10 -9.9515 2.00000
11 -9.6968 2.00000
12 -9.2620 2.00000
13 -9.1070 2.00000
14 -8.9265 2.00000
15 -8.4086 2.00000
16 -8.2980 2.00000
17 -8.0397 2.00000
18 -7.6566 2.00000
19 -7.1902 2.00000
20 -6.9131 2.00000
21 -6.5143 2.00000
22 -6.2709 2.00000
23 -6.1192 2.00000
24 -5.1436 2.03447
25 -4.9505 1.96106
26 -2.9893 -0.00000
27 -1.9831 -0.00000
28 0.0365 -0.00000
29 0.4136 -0.00000
30 0.7085 0.00000
31 0.9441 0.00000
32 1.0031 0.00000
33 1.2794 0.00000
34 1.3873 0.00000
35 1.5342 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9787 2.00000
2 -24.2162 2.00000
3 -23.7145 2.00000
4 -21.7677 2.00000
5 -14.6891 2.00000
6 -13.6292 2.00000
7 -12.4195 2.00000
8 -11.1509 2.00000
9 -10.1598 2.00000
10 -9.9529 2.00000
11 -9.6975 2.00000
12 -9.2744 2.00000
13 -9.1166 2.00000
14 -8.9277 2.00000
15 -8.3986 2.00000
16 -8.2722 2.00000
17 -8.0386 2.00000
18 -7.6590 2.00000
19 -7.1927 2.00000
20 -6.9317 2.00000
21 -6.5147 2.00000
22 -6.2635 2.00000
23 -6.1559 2.00000
24 -5.1210 2.04451
25 -4.9509 1.96213
26 -2.9726 -0.00000
27 -1.9724 -0.00000
28 0.0603 -0.00000
29 0.4792 -0.00000
30 0.8088 0.00000
31 0.8371 0.00000
32 1.1133 0.00000
33 1.2650 0.00000
34 1.3379 0.00000
35 1.3429 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.9784 2.00000
2 -24.2158 2.00000
3 -23.7141 2.00000
4 -21.7673 2.00000
5 -14.6887 2.00000
6 -13.6288 2.00000
7 -12.4202 2.00000
8 -11.1481 2.00000
9 -10.1690 2.00000
10 -9.9516 2.00000
11 -9.6979 2.00000
12 -9.2613 2.00000
13 -9.1064 2.00000
14 -8.9265 2.00000
15 -8.4073 2.00000
16 -8.2979 2.00000
17 -8.0397 2.00000
18 -7.6563 2.00000
19 -7.1899 2.00000
20 -6.9156 2.00000
21 -6.5102 2.00000
22 -6.2696 2.00000
23 -6.1214 2.00000
24 -5.1434 2.03456
25 -4.9508 1.96199
26 -2.9878 -0.00000
27 -1.9823 -0.00000
28 0.1024 -0.00000
29 0.4328 -0.00000
30 0.8362 0.00000
31 0.9358 0.00000
32 1.1738 0.00000
33 1.2334 0.00000
34 1.3218 0.00000
35 1.4577 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
13.711 -16.802 -0.043 -0.020 0.001 0.054 0.025 -0.001
-16.802 20.620 0.055 0.026 -0.001 -0.069 -0.032 0.001
-0.043 0.055 -10.288 0.013 -0.036 12.715 -0.017 0.048
-0.020 0.026 0.013 -10.293 0.063 -0.017 12.721 -0.085
0.001 -0.001 -0.036 0.063 -10.388 0.048 -0.085 12.849
0.054 -0.069 12.715 -0.017 0.048 -15.636 0.023 -0.065
0.025 -0.032 -0.017 12.721 -0.085 0.023 -15.643 0.114
-0.001 0.001 0.048 -0.085 12.849 -0.065 0.114 -15.815
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.148 0.069 -0.005 0.060 0.028 -0.002
0.576 0.140 0.139 0.064 -0.002 0.027 0.013 -0.000
0.148 0.139 2.262 -0.021 0.070 0.278 -0.016 0.049
0.069 0.064 -0.021 2.297 -0.124 -0.016 0.289 -0.086
-0.005 -0.002 0.070 -0.124 2.471 0.049 -0.087 0.416
0.060 0.027 0.278 -0.016 0.049 0.038 -0.005 0.014
0.028 0.013 -0.016 0.289 -0.087 -0.005 0.042 -0.024
-0.002 -0.000 0.049 -0.086 0.416 0.014 -0.024 0.078
------------------------ 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 -48.02041 1181.00009 -189.30453 -94.61574 -57.17560 -641.76271
Hartree 731.98344 1560.19209 618.35027 -59.10764 -34.17310 -450.70639
E(xc) -203.23474 -202.60538 -203.64481 -0.22524 -0.05593 -0.50321
Local -1267.25379 -3289.85994 -1023.45356 148.62794 91.34938 1076.27312
n-local 14.63117 25.51884 24.39277 0.49602 -0.89302 0.55423
augment 7.63947 5.27171 7.06555 0.39104 -0.12136 0.64130
Kinetic 754.24660 714.44624 760.90355 6.22896 -1.22493 15.93209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4751989 1.4967128 1.8422980 1.7953366 -2.2945546 0.4284263
in kB -3.9657076 2.3979993 2.9516880 2.8764476 -3.6762833 0.6864149
external PRESSURE = 0.4613266 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
-----------------------------------------------------------------------------------------------
-.300E+02 0.181E+03 0.617E+02 0.304E+02 -.198E+03 -.700E+02 -.751E-01 0.177E+02 0.805E+01 -.494E-02 0.103E-01 0.138E-01
-.861E+02 -.446E+02 0.145E+03 0.897E+02 0.419E+02 -.162E+03 -.444E+01 0.355E+01 0.169E+02 -.556E-02 -.822E-02 0.137E-01
0.356E+02 0.701E+02 -.148E+03 -.254E+02 -.762E+02 0.158E+03 -.910E+01 0.299E+01 -.114E+02 -.118E-01 0.133E-01 0.145E-01
0.524E+02 -.177E+03 0.339E+02 -.460E+02 0.195E+03 -.589E+02 -.448E+01 -.144E+02 0.210E+02 -.145E-01 -.358E-01 0.332E-01
0.113E+03 0.139E+03 -.894E+01 -.116E+03 -.141E+03 0.935E+01 0.308E+01 0.207E+01 -.289E+00 -.752E-03 0.820E-02 0.580E-02
-.162E+03 0.711E+02 0.271E+02 0.165E+03 -.739E+02 -.259E+02 -.365E+01 0.178E+01 -.657E+00 -.423E-02 -.156E-03 0.652E-02
0.102E+03 -.549E+02 -.161E+03 -.103E+03 0.587E+02 0.159E+03 -.670E+00 -.264E+01 0.392E+01 -.771E-02 0.495E-02 0.107E-01
0.116E+02 -.134E+03 0.382E+02 0.258E+01 0.140E+03 -.399E+02 -.156E+02 -.658E+01 0.373E+01 0.491E-05 -.165E-01 0.127E-01
0.995E+01 0.420E+02 -.291E+02 -.997E+01 -.448E+02 0.311E+02 0.441E-01 0.259E+01 -.198E+01 -.680E-03 0.301E-02 0.119E-02
0.450E+02 0.153E+02 0.276E+02 -.476E+02 -.153E+02 -.298E+02 0.252E+01 -.110E-01 0.201E+01 0.312E-03 0.207E-02 0.282E-02
-.315E+02 0.277E+02 0.355E+02 0.330E+02 -.294E+02 -.382E+02 -.140E+01 0.172E+01 0.245E+01 0.609E-03 0.306E-03 -.361E-03
-.435E+02 0.473E+01 -.307E+02 0.456E+02 -.434E+01 0.333E+02 -.197E+01 -.282E+00 -.255E+01 -.550E-03 0.247E-03 0.182E-02
0.531E+02 -.555E+01 -.154E+02 -.574E+02 0.543E+01 0.158E+02 0.327E+01 0.202E-02 0.507E-01 0.262E-02 -.388E-03 0.231E-02
-.100E+02 -.174E+02 -.502E+02 0.116E+02 0.184E+02 0.537E+02 -.150E+01 -.930E+00 -.269E+01 -.288E-02 -.169E-02 -.318E-02
0.107E+02 -.179E+02 0.202E+02 -.108E+02 0.175E+02 -.188E+02 0.200E+00 -.276E+00 0.442E+00 -.191E-02 -.265E-03 -.911E-03
-.133E+02 -.316E+02 0.368E+02 0.147E+02 0.352E+02 -.429E+02 -.969E+00 -.238E+01 0.316E+01 0.177E-02 -.175E-02 -.174E-02
-.298E+02 -.315E+02 -.229E+02 0.319E+02 0.336E+02 0.272E+02 -.156E+01 -.169E+01 -.290E+01 -.707E-03 -.313E-02 0.428E-02
0.921E+01 -.393E+02 0.208E+00 -.900E+01 0.374E+02 -.142E+01 0.885E-01 -.321E+00 -.247E+00 -.238E-02 -.403E-02 0.815E-02
-----------------------------------------------------------------------------------------------
0.363E+02 -.288E+01 -.392E+02 -.693E-13 0.639E-13 0.910E-14 -.362E+02 0.290E+01 0.391E+02 -.532E-01 -.295E-01 0.125E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69652 2.30068 4.84111 0.273316 0.165181 -0.209819
5.65371 4.61373 3.81539 -0.846085 0.767451 -0.220709
3.28276 3.68476 6.66167 1.169354 -3.078422 -0.710443
3.16733 6.14843 5.91692 1.875017 3.816005 -3.883805
3.31677 2.34578 5.72886 -0.119354 -0.014921 0.122382
6.03701 3.12635 4.38342 -0.132390 -1.031953 0.483128
2.78392 5.12136 7.01709 -1.309068 1.227632 2.289142
5.21504 6.15558 4.05750 -1.441884 -0.370529 2.075297
3.30032 1.16980 6.61994 0.029865 -0.179512 0.071512
2.16352 2.35285 4.80193 -0.108798 -0.010840 -0.123833
6.66661 2.37310 3.28337 0.066214 0.016709 -0.163475
6.94193 3.27574 5.54621 0.091843 0.113438 0.073701
1.33574 5.09093 7.04838 -1.021669 -0.123016 0.450834
3.43624 5.51118 8.26597 0.061027 0.002242 0.813234
3.52958 7.93922 3.67885 0.163211 -0.657348 1.888240
5.53354 6.89233 2.97103 0.459423 1.231973 -2.925797
5.82786 6.76819 5.16936 0.493395 0.356157 1.419815
3.21245 7.85516 5.50358 0.296584 -2.230247 -1.449404
-----------------------------------------------------------------------------------
total drift: 0.006599 -0.007783 0.001985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -83.8630306228 eV
energy without entropy= -83.8841100377 energy(sigma->0) = -83.87005709
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.238 2.974 0.005 4.217
3 1.237 3.018 0.005 4.261
4 1.268 2.844 0.006 4.117
5 0.673 0.968 0.313 1.954
6 0.676 0.966 0.309 1.950
7 0.696 1.076 0.410 2.181
8 0.711 0.916 0.213 1.839
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.159 0.001 0.000 0.159
14 0.157 0.001 0.000 0.158
15 0.107 0.000 0.000 0.107
16 0.167 0.001 0.000 0.168
17 0.158 0.001 0.000 0.159
18 0.078 0.000 0.000 0.078
--------------------------------------------------
tot 9.17 15.74 1.27 26.18
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): 148.665
User time (sec): 147.825
System time (sec): 0.840
Elapsed time (sec): 148.841
Maximum memory used (kb): 891912.
Average memory used (kb): N/A
Minor page faults: 151194
Major page faults: 0
Voluntary context switches: 2333