iterations/neb0_image09_iter48_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:42:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.212 0.494- 5 1.64 6 1.64
2 0.560 0.451 0.402- 6 1.64 8 1.64
3 0.330 0.355 0.675- 7 1.65 5 1.65
4 0.368 0.586 0.538- 7 1.65 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.341 0.103 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.149 0.538 0.657- 7 1.49
14 0.350 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.76
16 0.478 0.677 0.328- 8 1.48
17 0.610 0.665 0.536- 8 1.49
18 0.307 0.853 0.482- 15 0.76
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)
0.472101480 0.211948990 0.494198250
0.559889680 0.451437380 0.402021810
0.329656120 0.355202000 0.674600710
0.367592900 0.586001520 0.538357440
0.336137170 0.216150420 0.586219910
0.602759470 0.298813420 0.445072760
0.296293270 0.516380000 0.669256000
0.506958050 0.599078830 0.451223820
0.341016060 0.103425690 0.682620930
0.217635500 0.208747940 0.496101770
0.658437240 0.231302800 0.325302940
0.702428440 0.308036320 0.555600860
0.149449630 0.537989000 0.656781370
0.350048410 0.576537950 0.794375230
0.323613960 0.877788320 0.412751020
0.478483180 0.676648630 0.327922140
0.610169480 0.664519660 0.536350810
0.307416140 0.852509060 0.482300220
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)
0.47210148 0.21194899 0.49419825
0.55988968 0.45143738 0.40202181
0.32965612 0.35520200 0.67460071
0.36759290 0.58600152 0.53835744
0.33613717 0.21615042 0.58621991
0.60275947 0.29881342 0.44507276
0.29629327 0.51638000 0.66925600
0.50695805 0.59907883 0.45122382
0.34101606 0.10342569 0.68262093
0.21763550 0.20874794 0.49610177
0.65843724 0.23130280 0.32530294
0.70242844 0.30803632 0.55560086
0.14944963 0.53798900 0.65678137
0.35004841 0.57653795 0.79437523
0.32361396 0.87778832 0.41275102
0.47848318 0.67664863 0.32792214
0.61016948 0.66451966 0.53635081
0.30741614 0.85250906 0.48230022
position of ions in cartesian coordinates (Angst):
4.72101480 2.11948990 4.94198250
5.59889680 4.51437380 4.02021810
3.29656120 3.55202000 6.74600710
3.67592900 5.86001520 5.38357440
3.36137170 2.16150420 5.86219910
6.02759470 2.98813420 4.45072760
2.96293270 5.16380000 6.69256000
5.06958050 5.99078830 4.51223820
3.41016060 1.03425690 6.82620930
2.17635500 2.08747940 4.96101770
6.58437240 2.31302800 3.25302940
7.02428440 3.08036320 5.55600860
1.49449630 5.37989000 6.56781370
3.50048410 5.76537950 7.94375230
3.23613960 8.77788320 4.12751020
4.78483180 6.76648630 3.27922140
6.10169480 6.64519660 5.36350810
3.07416140 8.52509060 4.82300220
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
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) : 0.3743450E+03 (-0.1427849E+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 = 1076.15697198
-Hartree energ DENC = -2868.11318038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06294661
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01537455
eigenvalues EBANDS = -266.50192504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.34500571 eV
energy without entropy = 374.32963116 energy(sigma->0) = 374.33988086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718386E+03 (-0.3594518E+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 = 1076.15697198
-Hartree energ DENC = -2868.11318038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06294661
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00504123
eigenvalues EBANDS = -638.33016875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.50642868 eV
energy without entropy = 2.50138745 energy(sigma->0) = 2.50474827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9916179E+02 (-0.9882677E+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 = 1076.15697198
-Hartree energ DENC = -2868.11318038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06294661
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438174
eigenvalues EBANDS = -737.50129437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65535643 eV
energy without entropy = -96.66973817 energy(sigma->0) = -96.66015035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4541118E+01 (-0.4531921E+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 = 1076.15697198
-Hartree energ DENC = -2868.11318038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06294661
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857769
eigenvalues EBANDS = -742.04660840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19647451 eV
energy without entropy = -101.21505220 energy(sigma->0) = -101.20266707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9040044E-01 (-0.9036018E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6964922 magnetization
Broyden mixing:
rms(total) = 0.22635E+01 rms(broyden)= 0.22626E+01
rms(prec ) = 0.27666E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -2868.11318038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06294661
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01826963
eigenvalues EBANDS = -742.13670078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28687495 eV
energy without entropy = -101.30514459 energy(sigma->0) = -101.29296483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8629695E+01 (-0.3083066E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1279072 magnetization
Broyden mixing:
rms(total) = 0.11878E+01 rms(broyden)= 0.11874E+01
rms(prec ) = 0.13199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -2969.87663050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88138209
PAW double counting = 3150.00302538 -3088.38767579
entropy T*S EENTRO = 0.01680921
eigenvalues EBANDS = -637.08621395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65718039 eV
energy without entropy = -92.67398960 energy(sigma->0) = -92.66278346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8607259E+00 (-0.1711071E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0420272 magnetization
Broyden mixing:
rms(total) = 0.47933E+00 rms(broyden)= 0.47926E+00
rms(prec ) = 0.58340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1145 1.4375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -2996.12982909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04727065
PAW double counting = 4856.12189436 -4794.62794322
entropy T*S EENTRO = 0.01502036
eigenvalues EBANDS = -612.01499075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79645450 eV
energy without entropy = -91.81147487 energy(sigma->0) = -91.80146129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759832E+00 (-0.5473725E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0613537 magnetization
Broyden mixing:
rms(total) = 0.16270E+00 rms(broyden)= 0.16269E+00
rms(prec ) = 0.22217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1935 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3011.75157364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34598735
PAW double counting = 5622.32705716 -5560.84242569
entropy T*S EENTRO = 0.01396789
eigenvalues EBANDS = -597.30560751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42047126 eV
energy without entropy = -91.43443915 energy(sigma->0) = -91.42512722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8249067E-01 (-0.1295439E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0633215 magnetization
Broyden mixing:
rms(total) = 0.42287E-01 rms(broyden)= 0.42265E-01
rms(prec ) = 0.85851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
2.4476 1.0959 1.0959 1.6895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3027.58113177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34901631
PAW double counting = 5921.04438210 -5859.61289864
entropy T*S EENTRO = 0.01393947
eigenvalues EBANDS = -582.34341123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33798058 eV
energy without entropy = -91.35192005 energy(sigma->0) = -91.34262707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8995709E-02 (-0.4546895E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0527603 magnetization
Broyden mixing:
rms(total) = 0.30314E-01 rms(broyden)= 0.30303E-01
rms(prec ) = 0.53432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
2.5108 2.5108 0.9574 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3037.58301853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74084398
PAW double counting = 5934.96298788 -5873.54617381
entropy T*S EENTRO = 0.01420473
eigenvalues EBANDS = -572.70995230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32898488 eV
energy without entropy = -91.34318960 energy(sigma->0) = -91.33371978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4793181E-02 (-0.1410223E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0607032 magnetization
Broyden mixing:
rms(total) = 0.15957E-01 rms(broyden)= 0.15948E-01
rms(prec ) = 0.30722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
2.8127 1.9850 1.9850 0.9483 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3038.79355600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63623949
PAW double counting = 5847.50740813 -5786.04111765
entropy T*S EENTRO = 0.01415167
eigenvalues EBANDS = -571.44902688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33377806 eV
energy without entropy = -91.34792973 energy(sigma->0) = -91.33849528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2736606E-02 (-0.2937015E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0604700 magnetization
Broyden mixing:
rms(total) = 0.11140E-01 rms(broyden)= 0.11139E-01
rms(prec ) = 0.19342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7948
3.6822 2.5333 2.0624 1.1513 1.1513 0.9586 1.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3041.83968168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74374762
PAW double counting = 5870.58382240 -5809.11700490
entropy T*S EENTRO = 0.01411648
eigenvalues EBANDS = -568.51363776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33651466 eV
energy without entropy = -91.35063114 energy(sigma->0) = -91.34122016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3888282E-02 (-0.1894320E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0574193 magnetization
Broyden mixing:
rms(total) = 0.45879E-02 rms(broyden)= 0.45831E-02
rms(prec ) = 0.88939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8473
4.2425 2.4486 2.3113 1.4466 0.9583 1.0703 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3043.56496084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76569736
PAW double counting = 5873.18073382 -5811.71575250
entropy T*S EENTRO = 0.01414838
eigenvalues EBANDS = -566.81239235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34040294 eV
energy without entropy = -91.35455132 energy(sigma->0) = -91.34511907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3385533E-02 (-0.6048235E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0578724 magnetization
Broyden mixing:
rms(total) = 0.28381E-02 rms(broyden)= 0.28363E-02
rms(prec ) = 0.50634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
5.5948 2.6665 2.3918 1.6223 0.9138 1.0571 1.0571 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3044.01689426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76431163
PAW double counting = 5876.45601287 -5814.99032626
entropy T*S EENTRO = 0.01417760
eigenvalues EBANDS = -566.36319324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34378848 eV
energy without entropy = -91.35796608 energy(sigma->0) = -91.34851435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1376592E-02 (-0.1452369E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0573302 magnetization
Broyden mixing:
rms(total) = 0.29879E-02 rms(broyden)= 0.29875E-02
rms(prec ) = 0.43265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9485
5.9994 2.7211 2.0856 2.0856 0.9551 0.9551 1.1385 1.1385 1.2029 1.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3044.25555769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77011053
PAW double counting = 5878.62756960 -5817.16405506
entropy T*S EENTRO = 0.01416716
eigenvalues EBANDS = -566.12952279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34516507 eV
energy without entropy = -91.35933223 energy(sigma->0) = -91.34988746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1274360E-02 (-0.2962787E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0582431 magnetization
Broyden mixing:
rms(total) = 0.18293E-02 rms(broyden)= 0.18273E-02
rms(prec ) = 0.26281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
6.8756 3.2232 2.5307 1.9701 1.2868 1.1559 1.1559 0.9537 0.9537 1.0028
1.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3044.08890496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75568772
PAW double counting = 5871.50904886 -5810.04291811
entropy T*S EENTRO = 0.01413804
eigenvalues EBANDS = -566.28561415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34643943 eV
energy without entropy = -91.36057747 energy(sigma->0) = -91.35115211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3389821E-03 (-0.4047612E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0581379 magnetization
Broyden mixing:
rms(total) = 0.13547E-02 rms(broyden)= 0.13546E-02
rms(prec ) = 0.17805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9320
6.9400 3.2320 2.4991 2.1132 1.4133 1.0043 1.0043 1.1376 1.1376 0.9194
0.9194 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3044.12025605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75725832
PAW double counting = 5873.12757787 -5811.66214453
entropy T*S EENTRO = 0.01414915
eigenvalues EBANDS = -566.25548634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34677841 eV
energy without entropy = -91.36092756 energy(sigma->0) = -91.35149479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1807705E-03 (-0.4513794E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0582404 magnetization
Broyden mixing:
rms(total) = 0.11550E-02 rms(broyden)= 0.11543E-02
rms(prec ) = 0.14686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0047
7.2746 3.9356 2.4911 2.3806 1.7640 1.1431 1.1431 1.0777 1.0777 0.9288
0.9288 0.9577 0.9577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3044.07362753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75477902
PAW double counting = 5872.21006171 -5810.74412797
entropy T*S EENTRO = 0.01415804
eigenvalues EBANDS = -566.30032563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34695918 eV
energy without entropy = -91.36111722 energy(sigma->0) = -91.35167853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1374927E-03 (-0.1483801E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0580456 magnetization
Broyden mixing:
rms(total) = 0.44571E-03 rms(broyden)= 0.44551E-03
rms(prec ) = 0.59193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0093
7.5896 4.3097 2.6766 2.4437 1.8905 0.9899 0.9899 1.1579 1.1579 1.0520
1.0520 0.9470 0.9470 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3044.08215784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75589548
PAW double counting = 5873.30367217 -5811.83821303
entropy T*S EENTRO = 0.01415619
eigenvalues EBANDS = -566.29257281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34709668 eV
energy without entropy = -91.36125286 energy(sigma->0) = -91.35181540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3760560E-04 (-0.9685175E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0578993 magnetization
Broyden mixing:
rms(total) = 0.20198E-03 rms(broyden)= 0.20148E-03
rms(prec ) = 0.28670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0134
7.7276 4.5590 2.6970 2.5831 1.8231 0.9673 0.9673 1.3711 1.2326 1.2326
1.1566 1.1566 0.9055 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3044.09275558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75673095
PAW double counting = 5873.61779421 -5812.15247114
entropy T*S EENTRO = 0.01415388
eigenvalues EBANDS = -566.28270976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34713428 eV
energy without entropy = -91.36128816 energy(sigma->0) = -91.35185224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2394635E-04 (-0.3012893E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0579010 magnetization
Broyden mixing:
rms(total) = 0.12494E-03 rms(broyden)= 0.12487E-03
rms(prec ) = 0.17159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0335
7.9125 4.9325 2.8952 2.7006 2.0348 1.8874 0.9828 0.9828 1.1851 1.1851
1.1159 1.1159 0.9269 0.9269 0.8761 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3044.08657640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75643851
PAW double counting = 5873.48016964 -5812.01479164
entropy T*S EENTRO = 0.01415368
eigenvalues EBANDS = -566.28867520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34715823 eV
energy without entropy = -91.36131191 energy(sigma->0) = -91.35187612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6190542E-05 (-0.1142333E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0579010 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.15697198
-Hartree energ DENC = -3044.08728845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75648054
PAW double counting = 5873.50301163 -5812.03762219
entropy T*S EENTRO = 0.01415429
eigenvalues EBANDS = -566.28802341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34716442 eV
energy without entropy = -91.36131871 energy(sigma->0) = -91.35188251
--------------------------------------------------------------------------------------------------------
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 -79.6996 2 -79.7069 3 -79.7243 4 -79.7243 5 -93.1499
6 -93.1305 7 -93.1699 8 -93.1484 9 -39.6873 10 -39.6797
11 -39.6842 12 -39.6397 13 -39.7008 14 -39.6880 15 -40.3421
16 -39.6686 17 -39.6865 18 -40.3521
E-fermi : -5.7266 XC(G=0): -2.5967 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7946 2.00000
3 -23.7818 2.00000
4 -23.2414 2.00000
5 -14.2648 2.00000
6 -13.0398 2.00000
7 -13.0295 2.00000
8 -11.0389 2.00000
9 -10.2981 2.00000
10 -9.6734 2.00000
11 -9.4140 2.00000
12 -9.1961 2.00000
13 -9.1303 2.00000
14 -8.9604 2.00000
15 -8.7901 2.00000
16 -8.4770 2.00000
17 -8.1182 2.00000
18 -7.7095 2.00000
19 -7.6012 2.00000
20 -7.1454 2.00000
21 -6.9599 2.00000
22 -6.8382 2.00000
23 -6.2395 2.00173
24 -6.1843 2.00565
25 -5.8896 1.98750
26 0.1848 0.00000
27 0.4015 0.00000
28 0.4870 0.00000
29 0.6025 0.00000
30 0.7547 0.00000
31 1.2943 0.00000
32 1.4102 0.00000
33 1.4954 0.00000
34 1.5295 0.00000
35 1.7756 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3145 2.00000
2 -23.7950 2.00000
3 -23.7823 2.00000
4 -23.2419 2.00000
5 -14.2650 2.00000
6 -13.0400 2.00000
7 -13.0300 2.00000
8 -11.0395 2.00000
9 -10.2964 2.00000
10 -9.6754 2.00000
11 -9.4137 2.00000
12 -9.1973 2.00000
13 -9.1311 2.00000
14 -8.9609 2.00000
15 -8.7900 2.00000
16 -8.4775 2.00000
17 -8.1187 2.00000
18 -7.7102 2.00000
19 -7.6022 2.00000
20 -7.1467 2.00000
21 -6.9609 2.00000
22 -6.8393 2.00000
23 -6.2365 2.00185
24 -6.1839 2.00570
25 -5.8970 2.00436
26 0.3141 0.00000
27 0.3381 0.00000
28 0.6030 0.00000
29 0.6689 0.00000
30 0.7216 0.00000
31 0.9281 0.00000
32 1.4319 0.00000
33 1.4577 0.00000
34 1.6732 0.00000
35 1.7234 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3144 2.00000
2 -23.7952 2.00000
3 -23.7822 2.00000
4 -23.2419 2.00000
5 -14.2644 2.00000
6 -13.0414 2.00000
7 -13.0303 2.00000
8 -11.0379 2.00000
9 -10.2765 2.00000
10 -9.6505 2.00000
11 -9.4825 2.00000
12 -9.2745 2.00000
13 -9.1391 2.00000
14 -8.9053 2.00000
15 -8.7024 2.00000
16 -8.4775 2.00000
17 -8.1471 2.00000
18 -7.7075 2.00000
19 -7.6017 2.00000
20 -7.1473 2.00000
21 -6.9602 2.00000
22 -6.8528 2.00000
23 -6.2392 2.00174
24 -6.1876 2.00529
25 -5.8860 1.97844
26 0.2644 0.00000
27 0.4782 0.00000
28 0.5175 0.00000
29 0.6458 0.00000
30 0.9366 0.00000
31 1.1072 0.00000
32 1.2656 0.00000
33 1.3433 0.00000
34 1.5697 0.00000
35 1.6931 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3145 2.00000
2 -23.7951 2.00000
3 -23.7823 2.00000
4 -23.2418 2.00000
5 -14.2650 2.00000
6 -13.0400 2.00000
7 -13.0298 2.00000
8 -11.0394 2.00000
9 -10.2982 2.00000
10 -9.6737 2.00000
11 -9.4143 2.00000
12 -9.1966 2.00000
13 -9.1313 2.00000
14 -8.9611 2.00000
15 -8.7903 2.00000
16 -8.4766 2.00000
17 -8.1193 2.00000
18 -7.7101 2.00000
19 -7.6021 2.00000
20 -7.1467 2.00000
21 -6.9593 2.00000
22 -6.8391 2.00000
23 -6.2399 2.00171
24 -6.1861 2.00546
25 -5.8915 1.99214
26 0.3136 0.00000
27 0.4248 0.00000
28 0.4831 0.00000
29 0.6522 0.00000
30 0.7492 0.00000
31 0.8527 0.00000
32 1.2976 0.00000
33 1.6520 0.00000
34 1.6682 0.00000
35 1.7486 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3144 2.00000
2 -23.7951 2.00000
3 -23.7822 2.00000
4 -23.2418 2.00000
5 -14.2643 2.00000
6 -13.0415 2.00000
7 -13.0304 2.00000
8 -11.0379 2.00000
9 -10.2746 2.00000
10 -9.6522 2.00000
11 -9.4818 2.00000
12 -9.2747 2.00000
13 -9.1396 2.00000
14 -8.9053 2.00000
15 -8.7020 2.00000
16 -8.4776 2.00000
17 -8.1471 2.00000
18 -7.7076 2.00000
19 -7.6016 2.00000
20 -7.1474 2.00000
21 -6.9604 2.00000
22 -6.8530 2.00000
23 -6.2362 2.00187
24 -6.1859 2.00547
25 -5.8928 1.99497
26 0.3371 0.00000
27 0.5379 0.00000
28 0.5878 0.00000
29 0.6638 0.00000
30 0.9152 0.00000
31 1.0464 0.00000
32 1.2235 0.00000
33 1.3601 0.00000
34 1.4755 0.00000
35 1.5043 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3144 2.00000
2 -23.7951 2.00000
3 -23.7822 2.00000
4 -23.2419 2.00000
5 -14.2643 2.00000
6 -13.0415 2.00000
7 -13.0303 2.00000
8 -11.0380 2.00000
9 -10.2763 2.00000
10 -9.6506 2.00000
11 -9.4824 2.00000
12 -9.2744 2.00000
13 -9.1397 2.00000
14 -8.9054 2.00000
15 -8.7023 2.00000
16 -8.4766 2.00000
17 -8.1477 2.00000
18 -7.7076 2.00000
19 -7.6016 2.00000
20 -7.1474 2.00000
21 -6.9590 2.00000
22 -6.8525 2.00000
23 -6.2390 2.00175
24 -6.1884 2.00521
25 -5.8871 1.98132
26 0.3778 0.00000
27 0.4244 0.00000
28 0.5713 0.00000
29 0.6983 0.00000
30 0.9047 0.00000
31 1.0262 0.00000
32 1.2053 0.00000
33 1.3359 0.00000
34 1.5011 0.00000
35 1.7010 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3144 2.00000
2 -23.7950 2.00000
3 -23.7822 2.00000
4 -23.2419 2.00000
5 -14.2650 2.00000
6 -13.0400 2.00000
7 -13.0299 2.00000
8 -11.0395 2.00000
9 -10.2962 2.00000
10 -9.6753 2.00000
11 -9.4138 2.00000
12 -9.1972 2.00000
13 -9.1316 2.00000
14 -8.9611 2.00000
15 -8.7900 2.00000
16 -8.4765 2.00000
17 -8.1192 2.00000
18 -7.7102 2.00000
19 -7.6022 2.00000
20 -7.1470 2.00000
21 -6.9598 2.00000
22 -6.8389 2.00000
23 -6.2362 2.00186
24 -6.1847 2.00561
25 -5.8983 2.00701
26 0.3175 0.00000
27 0.3825 0.00000
28 0.5531 0.00000
29 0.6887 0.00000
30 0.8570 0.00000
31 1.0335 0.00000
32 1.2023 0.00000
33 1.4289 0.00000
34 1.5767 0.00000
35 1.7891 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3140 2.00000
2 -23.7947 2.00000
3 -23.7819 2.00000
4 -23.2415 2.00000
5 -14.2642 2.00000
6 -13.0413 2.00000
7 -13.0302 2.00000
8 -11.0374 2.00000
9 -10.2741 2.00000
10 -9.6519 2.00000
11 -9.4813 2.00000
12 -9.2743 2.00000
13 -9.1399 2.00000
14 -8.9049 2.00000
15 -8.7017 2.00000
16 -8.4763 2.00000
17 -8.1474 2.00000
18 -7.7070 2.00000
19 -7.6012 2.00000
20 -7.1471 2.00000
21 -6.9590 2.00000
22 -6.8518 2.00000
23 -6.2353 2.00190
24 -6.1865 2.00541
25 -5.8932 1.99604
26 0.3755 0.00000
27 0.5173 0.00000
28 0.5627 0.00000
29 0.6788 0.00000
30 0.9960 0.00000
31 1.1569 0.00000
32 1.2071 0.00000
33 1.3463 0.00000
34 1.5138 0.00000
35 1.6210 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
13.681 -16.763 -0.043 -0.021 0.003 0.054 0.026 -0.003
-16.763 20.570 0.055 0.027 -0.003 -0.069 -0.034 0.004
-0.043 0.055 -10.251 0.013 -0.036 12.664 -0.017 0.049
-0.021 0.027 0.013 -10.257 0.065 -0.017 12.671 -0.087
0.003 -0.003 -0.036 0.065 -10.344 0.049 -0.087 12.788
0.054 -0.069 12.664 -0.017 0.049 -15.563 0.023 -0.065
0.026 -0.034 -0.017 12.671 -0.087 0.023 -15.573 0.117
-0.003 0.004 0.049 -0.087 12.788 -0.065 0.117 -15.730
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.151 0.072 -0.011 0.061 0.029 -0.004
0.573 0.140 0.140 0.068 -0.009 0.028 0.013 -0.002
0.151 0.140 2.265 -0.028 0.071 0.280 -0.018 0.050
0.072 0.068 -0.028 2.300 -0.126 -0.018 0.292 -0.088
-0.011 -0.009 0.071 -0.126 2.455 0.050 -0.089 0.408
0.061 0.028 0.280 -0.018 0.050 0.039 -0.005 0.014
0.029 0.013 -0.018 0.292 -0.089 -0.005 0.043 -0.025
-0.004 -0.002 0.050 -0.088 0.408 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 76.47931 1259.70735 -260.03180 -80.08394 -59.75519 -724.54782
Hartree 785.69180 1707.41889 550.97745 -58.86006 -40.46483 -469.38046
E(xc) -204.56041 -203.96089 -204.63765 -0.05773 -0.09275 -0.63095
Local -1442.83509 -3527.24551 -876.15336 137.80377 96.74674 1169.50825
n-local 15.30937 14.40646 15.02276 0.06715 0.31881 0.65209
augment 7.60129 6.95867 7.87710 0.04440 0.04897 0.78556
Kinetic 751.65026 732.44144 755.99924 0.91732 3.02955 23.60518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1304159 -2.7405424 -3.4131851 -0.1690803 -0.1687079 -0.0081521
in kB -5.0154814 -4.3908349 -5.4685279 -0.2708967 -0.2703000 -0.0130612
external PRESSURE = -4.9582814 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.189E+03 0.592E+02 0.364E+02 -.207E+03 -.678E+02 -.109E+01 0.177E+02 0.859E+01 0.616E-04 -.312E-04 0.161E-03
-.118E+03 -.406E+02 0.166E+03 0.120E+03 0.417E+02 -.185E+03 -.192E+01 -.104E+01 0.186E+02 0.261E-03 0.184E-03 -.318E-03
0.700E+02 0.529E+02 -.189E+03 -.648E+02 -.575E+02 0.208E+03 -.532E+01 0.460E+01 -.184E+02 -.630E-04 -.744E-04 0.557E-03
0.966E+02 -.157E+03 0.216E+02 -.110E+03 0.168E+03 -.305E+02 0.133E+02 -.110E+02 0.882E+01 0.641E-04 0.208E-03 0.107E-03
0.114E+03 0.140E+03 -.262E+02 -.116E+03 -.142E+03 0.263E+02 0.238E+01 0.233E+01 -.957E-01 -.164E-03 0.283E-03 0.422E-03
-.168E+03 0.770E+02 0.405E+02 0.171E+03 -.779E+02 -.405E+02 -.340E+01 0.901E+00 -.378E-01 0.141E-03 0.110E-03 -.680E-04
0.112E+03 -.877E+02 -.130E+03 -.113E+03 0.894E+02 0.132E+03 0.174E+01 -.167E+01 -.224E+01 0.389E-04 -.432E-03 0.292E-03
-.808E+02 -.151E+03 0.575E+02 0.827E+02 0.154E+03 -.583E+02 -.199E+01 -.297E+01 0.682E+00 0.153E-03 0.623E-04 -.110E-03
0.804E+01 0.400E+02 -.331E+02 -.794E+01 -.425E+02 0.352E+02 -.114E+00 0.244E+01 -.210E+01 -.290E-04 -.269E-04 0.364E-04
0.460E+02 0.168E+02 0.246E+02 -.484E+02 -.170E+02 -.265E+02 0.251E+01 0.166E+00 0.191E+01 -.304E-04 -.370E-06 0.247E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.268E+02 -.421E+02 -.121E+01 0.147E+01 0.261E+01 0.267E-04 -.167E-04 -.494E-04
-.460E+02 0.680E+01 -.281E+02 0.481E+02 -.665E+01 0.304E+02 -.211E+01 -.200E+00 -.232E+01 0.360E-04 0.193E-04 0.375E-04
0.513E+02 -.141E+02 -.888E+01 -.544E+02 0.146E+02 0.859E+01 0.313E+01 -.466E+00 0.264E+00 -.235E-04 -.174E-04 0.581E-04
-.478E+01 -.247E+02 -.484E+02 0.593E+01 0.259E+02 0.511E+02 -.114E+01 -.128E+01 -.268E+01 0.224E-05 0.531E-05 0.447E-04
0.542E+01 -.124E+02 0.289E+02 -.443E+01 0.140E+02 -.332E+02 -.105E+01 -.164E+01 0.456E+01 0.336E-04 -.255E-06 0.411E-04
0.229E+00 -.318E+02 0.432E+02 -.864E+00 0.335E+02 -.459E+02 0.616E+00 -.167E+01 0.269E+01 0.282E-04 0.401E-04 -.343E-04
-.398E+02 -.320E+02 -.194E+02 0.420E+02 0.334E+02 0.212E+02 -.218E+01 -.140E+01 -.180E+01 -.833E-05 0.134E-04 -.103E-05
0.160E+02 -.438E+01 -.129E+02 -.170E+02 0.280E+01 0.172E+02 0.108E+01 0.168E+01 -.455E+01 0.452E-04 0.272E-04 -.719E-05
-----------------------------------------------------------------------------------------------
-.320E+01 -.798E+01 -.145E+02 -.320E-13 0.719E-13 -.497E-13 0.318E+01 0.795E+01 0.145E+02 0.573E-03 0.354E-03 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72101 2.11949 4.94198 0.043018 0.038853 -0.006302
5.59890 4.51437 4.02022 -0.023188 0.024289 0.021489
3.29656 3.55202 6.74601 -0.031966 0.028083 -0.025123
3.67593 5.86002 5.38357 0.070104 -0.027593 -0.029238
3.36137 2.16150 5.86220 -0.030537 0.035310 0.073685
6.02759 2.98813 4.45073 0.032183 -0.016107 -0.014236
2.96293 5.16380 6.69256 -0.007505 -0.023016 0.011237
5.06958 5.99079 4.51224 -0.088834 -0.016649 -0.061888
3.41016 1.03426 6.82621 -0.012570 -0.026538 -0.009418
2.17636 2.08748 4.96102 0.021672 -0.012813 0.009246
6.58437 2.31303 3.25303 0.002989 -0.002180 -0.004346
7.02428 3.08036 5.55601 -0.014887 -0.054184 0.021473
1.49450 5.37989 6.56781 0.042522 -0.016163 -0.021221
3.50048 5.76538 7.94375 0.006300 -0.015694 -0.023910
3.23614 8.77788 4.12751 -0.057662 -0.015524 0.202173
4.78483 6.76649 3.27922 -0.018093 0.009326 0.053721
6.10169 6.64520 5.36351 0.040113 -0.014044 0.007547
3.07416 8.52509 4.82300 0.026343 0.104645 -0.204889
-----------------------------------------------------------------------------------
total drift: -0.013361 -0.026909 -0.008982
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3471644176 eV
energy without entropy= -91.3613187056 energy(sigma->0) = -91.35188251
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.211
4 1.236 2.971 0.005 4.212
5 0.673 0.955 0.304 1.932
6 0.672 0.957 0.306 1.935
7 0.672 0.954 0.304 1.931
8 0.672 0.954 0.303 1.930
9 0.152 0.001 0.000 0.153
10 0.152 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 156.580
User time (sec): 155.748
System time (sec): 0.832
Elapsed time (sec): 157.138
Maximum memory used (kb): 888824.
Average memory used (kb): N/A
Minor page faults: 165698
Major page faults: 0
Voluntary context switches: 3863