./iterations/neb0_image05_iter83_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:20:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.224 0.488- 5 1.64 6 1.66
2 0.529 0.480 0.420- 6 1.62 8 1.69
3 0.327 0.357 0.675- 7 1.63 5 1.66
4 0.346 0.596 0.545- 18 1.02 7 1.70 8 2.02
5 0.332 0.224 0.575- 10 1.49 9 1.49 1 1.64 3 1.66
6 0.589 0.331 0.444- 12 1.49 11 1.49 2 1.62 1 1.66
7 0.288 0.515 0.683- 14 1.49 13 1.49 3 1.63 4 1.70
8 0.503 0.647 0.428- 17 1.48 16 1.49 15 1.63 2 1.69 4 2.02
9 0.326 0.103 0.662- 5 1.49
10 0.215 0.232 0.484- 5 1.49
11 0.652 0.279 0.320- 6 1.49
12 0.686 0.335 0.557- 6 1.49
13 0.142 0.541 0.674- 7 1.49
14 0.355 0.574 0.803- 7 1.49
15 0.397 0.770 0.435- 8 1.63
16 0.534 0.675 0.285- 8 1.49
17 0.598 0.696 0.530- 8 1.48
18 0.319 0.692 0.523- 4 1.02
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)
0.470831880 0.224393950 0.487925310
0.529331880 0.480455670 0.419551690
0.327219920 0.357252870 0.675257860
0.345539300 0.596330880 0.545216410
0.332367050 0.224096120 0.575491760
0.589266140 0.331495490 0.444134190
0.288427560 0.515146080 0.683291480
0.502921810 0.646715690 0.428248180
0.326454490 0.102583650 0.661930070
0.215242020 0.232388240 0.483567020
0.651521280 0.279011870 0.319603020
0.686189430 0.335084450 0.556654510
0.141829860 0.540937240 0.674194470
0.355017680 0.573622920 0.802985920
0.397248050 0.770363280 0.435092310
0.533609850 0.674974020 0.285181000
0.598111670 0.695782110 0.530004130
0.318956220 0.691883430 0.522728660
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)
0.47083188 0.22439395 0.48792531
0.52933188 0.48045567 0.41955169
0.32721992 0.35725287 0.67525786
0.34553930 0.59633088 0.54521641
0.33236705 0.22409612 0.57549176
0.58926614 0.33149549 0.44413419
0.28842756 0.51514608 0.68329148
0.50292181 0.64671569 0.42824818
0.32645449 0.10258365 0.66193007
0.21524202 0.23238824 0.48356702
0.65152128 0.27901187 0.31960302
0.68618943 0.33508445 0.55665451
0.14182986 0.54093724 0.67419447
0.35501768 0.57362292 0.80298592
0.39724805 0.77036328 0.43509231
0.53360985 0.67497402 0.28518100
0.59811167 0.69578211 0.53000413
0.31895622 0.69188343 0.52272866
position of ions in cartesian coordinates (Angst):
4.70831880 2.24393950 4.87925310
5.29331880 4.80455670 4.19551690
3.27219920 3.57252870 6.75257860
3.45539300 5.96330880 5.45216410
3.32367050 2.24096120 5.75491760
5.89266140 3.31495490 4.44134190
2.88427560 5.15146080 6.83291480
5.02921810 6.46715690 4.28248180
3.26454490 1.02583650 6.61930070
2.15242020 2.32388240 4.83567020
6.51521280 2.79011870 3.19603020
6.86189430 3.35084450 5.56654510
1.41829860 5.40937240 6.74194470
3.55017680 5.73622920 8.02985920
3.97248050 7.70363280 4.35092310
5.33609850 6.74974020 2.85181000
5.98111670 6.95782110 5.30004130
3.18956220 6.91883430 5.22728660
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3730349E+03 (-0.1430467E+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 = 1138.28060233
-Hartree energ DENC = -2931.31704503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63153666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00308080
eigenvalues EBANDS = -267.28809513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.03489762 eV
energy without entropy = 373.03181681 energy(sigma->0) = 373.03387068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3696231E+03 (-0.3573939E+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 = 1138.28060233
-Hartree energ DENC = -2931.31704503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63153666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00501694
eigenvalues EBANDS = -636.91309865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41183024 eV
energy without entropy = 3.40681330 energy(sigma->0) = 3.41015793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9754584E+02 (-0.9720194E+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 = 1138.28060233
-Hartree energ DENC = -2931.31704503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63153666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177441
eigenvalues EBANDS = -734.46569605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.13400969 eV
energy without entropy = -94.14578410 energy(sigma->0) = -94.13793449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4517862E+01 (-0.4506659E+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 = 1138.28060233
-Hartree energ DENC = -2931.31704503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63153666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159829
eigenvalues EBANDS = -738.98338148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.65187125 eV
energy without entropy = -98.66346954 energy(sigma->0) = -98.65573734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9879712E-01 (-0.9875640E-01)
number of electron 50.0000001 magnetization
augmentation part 2.6593505 magnetization
Broyden mixing:
rms(total) = 0.21807E+01 rms(broyden)= 0.21798E+01
rms(prec ) = 0.26816E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -2931.31704503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63153666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159797
eigenvalues EBANDS = -739.08217829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.75066837 eV
energy without entropy = -98.76226634 energy(sigma->0) = -98.75453436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8268773E+01 (-0.2878759E+01)
number of electron 49.9999999 magnetization
augmentation part 2.1101420 magnetization
Broyden mixing:
rms(total) = 0.11164E+01 rms(broyden)= 0.11161E+01
rms(prec ) = 0.12559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3030.13530405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10784364
PAW double counting = 3057.87657297 -2996.20297405
entropy T*S EENTRO = 0.01343984
eigenvalues EBANDS = -637.05722731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48189544 eV
energy without entropy = -90.49533528 energy(sigma->0) = -90.48637539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8578590E+00 (-0.1792518E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0252267 magnetization
Broyden mixing:
rms(total) = 0.46787E+00 rms(broyden)= 0.46781E+00
rms(prec ) = 0.57643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
1.1329 1.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3055.86012980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16695305
PAW double counting = 4592.79667430 -4531.22388832
entropy T*S EENTRO = 0.01252309
eigenvalues EBANDS = -612.43192225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62403640 eV
energy without entropy = -89.63655949 energy(sigma->0) = -89.62821077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3876889E+00 (-0.6191846E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0462102 magnetization
Broyden mixing:
rms(total) = 0.15505E+00 rms(broyden)= 0.15503E+00
rms(prec ) = 0.21881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
2.1497 1.1040 1.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3070.85570694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39408285
PAW double counting = 5280.93026760 -5219.35236354
entropy T*S EENTRO = 0.01181706
eigenvalues EBANDS = -598.28019808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23634753 eV
energy without entropy = -89.24816459 energy(sigma->0) = -89.24028655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8336866E-01 (-0.1233870E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0500605 magnetization
Broyden mixing:
rms(total) = 0.44286E-01 rms(broyden)= 0.44264E-01
rms(prec ) = 0.92449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
2.3653 1.1432 1.1432 1.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3085.98987700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32324928
PAW double counting = 5536.24682598 -5474.71328363
entropy T*S EENTRO = 0.01186118
eigenvalues EBANDS = -583.94750821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15297887 eV
energy without entropy = -89.16484005 energy(sigma->0) = -89.15693260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1173737E-01 (-0.4861642E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0381622 magnetization
Broyden mixing:
rms(total) = 0.33488E-01 rms(broyden)= 0.33474E-01
rms(prec ) = 0.60714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
2.3511 2.3511 0.9021 1.1241 1.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3094.98255788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70035727
PAW double counting = 5587.72696419 -5526.21188794
entropy T*S EENTRO = 0.01203655
eigenvalues EBANDS = -575.30190723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14124150 eV
energy without entropy = -89.15327805 energy(sigma->0) = -89.14525369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1530822E-02 (-0.9830106E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0431210 magnetization
Broyden mixing:
rms(total) = 0.11812E-01 rms(broyden)= 0.11807E-01
rms(prec ) = 0.33067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
2.7241 2.2172 0.9631 1.1379 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3096.94802634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65819534
PAW double counting = 5524.12824641 -5462.57391382
entropy T*S EENTRO = 0.01202314
eigenvalues EBANDS = -573.33505060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14277232 eV
energy without entropy = -89.15479546 energy(sigma->0) = -89.14678004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2223476E-02 (-0.3363379E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0441303 magnetization
Broyden mixing:
rms(total) = 0.11914E-01 rms(broyden)= 0.11912E-01
rms(prec ) = 0.23616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5985
2.7355 2.7355 0.9396 1.2718 1.2718 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3099.54787296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73273930
PAW double counting = 5526.15699465 -5464.59488065
entropy T*S EENTRO = 0.01202657
eigenvalues EBANDS = -570.81975624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14499580 eV
energy without entropy = -89.15702237 energy(sigma->0) = -89.14900466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.5423864E-02 (-0.1740407E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0432475 magnetization
Broyden mixing:
rms(total) = 0.64405E-02 rms(broyden)= 0.64389E-02
rms(prec ) = 0.12558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
3.9472 2.3370 2.3370 0.9254 1.0849 1.0849 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3101.10776178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73511770
PAW double counting = 5516.56928377 -5455.00028054
entropy T*S EENTRO = 0.01206209
eigenvalues EBANDS = -569.27459443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15041967 eV
energy without entropy = -89.16248175 energy(sigma->0) = -89.15444036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2674524E-02 (-0.7838385E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0422320 magnetization
Broyden mixing:
rms(total) = 0.43877E-02 rms(broyden)= 0.43866E-02
rms(prec ) = 0.78711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8054
4.7812 2.5683 2.3337 0.9064 1.1949 1.1949 1.1014 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3102.29021198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77021440
PAW double counting = 5526.89781807 -5465.33019101
entropy T*S EENTRO = 0.01206439
eigenvalues EBANDS = -568.12854158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15309419 eV
energy without entropy = -89.16515858 energy(sigma->0) = -89.15711565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3229124E-02 (-0.7453113E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0421437 magnetization
Broyden mixing:
rms(total) = 0.33402E-02 rms(broyden)= 0.33381E-02
rms(prec ) = 0.50687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8195
5.6572 2.6702 2.1658 1.7013 1.0663 1.0663 1.1083 1.1083 0.9041 0.7469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3102.52023543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76177035
PAW double counting = 5523.20998133 -5461.64387137
entropy T*S EENTRO = 0.01205742
eigenvalues EBANDS = -567.89177915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15632331 eV
energy without entropy = -89.16838074 energy(sigma->0) = -89.16034245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8354112E-03 (-0.8721952E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0424589 magnetization
Broyden mixing:
rms(total) = 0.23717E-02 rms(broyden)= 0.23715E-02
rms(prec ) = 0.36324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
6.2353 2.8920 2.2869 2.0816 1.0953 1.0953 0.9237 1.0334 1.0334 1.1369
1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3102.48607794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75590186
PAW double counting = 5522.89061944 -5461.32371478
entropy T*S EENTRO = 0.01205945
eigenvalues EBANDS = -567.92170027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15715872 eV
energy without entropy = -89.16921817 energy(sigma->0) = -89.16117854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1021371E-02 (-0.2187667E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0427833 magnetization
Broyden mixing:
rms(total) = 0.12757E-02 rms(broyden)= 0.12736E-02
rms(prec ) = 0.19807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9343
6.7089 3.1297 2.3338 2.1089 1.6986 1.0548 1.0548 1.1317 1.1317 0.9779
0.9779 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3102.48919262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75253487
PAW double counting = 5524.16835955 -5462.60137476
entropy T*S EENTRO = 0.01206399
eigenvalues EBANDS = -567.91632465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15818010 eV
energy without entropy = -89.17024409 energy(sigma->0) = -89.16220143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4177295E-03 (-0.4630651E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0426007 magnetization
Broyden mixing:
rms(total) = 0.67446E-03 rms(broyden)= 0.67416E-03
rms(prec ) = 0.99360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
7.1409 3.7146 2.6222 2.1924 1.4860 1.0499 1.0499 1.1060 1.1060 1.1256
1.1256 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3102.48608346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75265092
PAW double counting = 5524.68509699 -5463.11856943
entropy T*S EENTRO = 0.01205992
eigenvalues EBANDS = -567.91950629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15859783 eV
energy without entropy = -89.17065774 energy(sigma->0) = -89.16261780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1329322E-03 (-0.1795932E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0426758 magnetization
Broyden mixing:
rms(total) = 0.47832E-03 rms(broyden)= 0.47801E-03
rms(prec ) = 0.65641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
7.2910 4.0906 2.5378 2.2176 1.5982 1.5982 1.0687 1.0687 1.1471 1.1471
1.2118 0.9610 0.9610 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3102.47403861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75163387
PAW double counting = 5524.62832570 -5463.06145295
entropy T*S EENTRO = 0.01205881
eigenvalues EBANDS = -567.93101110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15873076 eV
energy without entropy = -89.17078957 energy(sigma->0) = -89.16275036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.8975375E-04 (-0.1304272E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0426064 magnetization
Broyden mixing:
rms(total) = 0.31071E-03 rms(broyden)= 0.31050E-03
rms(prec ) = 0.42319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
7.5266 4.4221 2.7394 2.5381 1.9476 1.0460 1.0460 1.4015 1.0635 1.0635
1.1237 1.1237 0.8987 0.9477 0.9477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3102.47268459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75197257
PAW double counting = 5524.68403292 -5463.11728746
entropy T*S EENTRO = 0.01205985
eigenvalues EBANDS = -567.93266733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15882051 eV
energy without entropy = -89.17088036 energy(sigma->0) = -89.16284046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2162104E-04 (-0.3569643E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0425720 magnetization
Broyden mixing:
rms(total) = 0.29179E-03 rms(broyden)= 0.29174E-03
rms(prec ) = 0.37339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9994
7.6732 4.7110 2.7081 2.6271 2.0044 1.2749 1.2749 1.4850 1.0835 1.0835
1.1272 1.1272 0.9855 0.9855 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3102.47407538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75214111
PAW double counting = 5524.66514871 -5463.09842856
entropy T*S EENTRO = 0.01205974
eigenvalues EBANDS = -567.93144129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15884213 eV
energy without entropy = -89.17090188 energy(sigma->0) = -89.16286205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.8204493E-05 (-0.2652918E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0425720 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.28060233
-Hartree energ DENC = -3102.47523815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75214560
PAW double counting = 5524.55689315 -5462.99018921
entropy T*S EENTRO = 0.01205958
eigenvalues EBANDS = -567.93027482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15885034 eV
energy without entropy = -89.17090991 energy(sigma->0) = -89.16287020
--------------------------------------------------------------------------------------------------------
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 -79.5610 2 -79.0522 3 -80.0729 4 -80.7712 5 -93.2746
6 -92.8043 7 -93.6976 8 -92.8027 9 -39.8278 10 -39.7175
11 -39.4035 12 -39.3270 13 -40.1577 14 -40.1595 15 -38.7651
16 -38.9498 17 -39.3458 18 -43.9987
E-fermi : -5.1021 XC(G=0): -2.5887 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1312 2.00000
2 -24.2117 2.00000
3 -23.6357 2.00000
4 -22.9533 2.00000
5 -14.5532 2.00000
6 -13.3992 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.657 -16.733 -0.048 -0.022 0.013 0.060 0.028 -0.017
-16.733 20.530 0.061 0.029 -0.017 -0.077 -0.036 0.022
-0.048 0.061 -10.235 0.015 -0.042 12.641 -0.020 0.056
-0.022 0.029 0.015 -10.228 0.061 -0.020 12.631 -0.081
0.013 -0.017 -0.042 0.061 -10.309 0.056 -0.081 12.739
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0.028 -0.036 -0.020 12.631 -0.081 0.027 -15.516 0.109
-0.017 0.022 0.056 -0.081 12.739 -0.075 0.109 -15.662
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.169 0.078 -0.046 0.069 0.032 -0.018
0.567 0.140 0.157 0.073 -0.044 0.032 0.015 -0.009
0.169 0.157 2.283 -0.032 0.080 0.295 -0.021 0.057
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-0.018 -0.009 0.057 -0.082 0.395 0.016 -0.023 0.072
------------------------ 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 4.19435 1357.00619 -222.92208 -88.38300 -121.32811 -700.64673
Hartree 766.03482 1726.80264 609.63134 -51.59521 -74.55868 -482.66899
E(xc) -204.25896 -203.23665 -204.50907 -0.03199 -0.28999 -0.69290
Local -1355.80941 -3627.25588 -982.18657 134.72368 189.35552 1166.36523
n-local 13.10214 15.25248 15.69926 -2.32464 0.87357 2.29084
augment 8.06727 5.86476 8.13619 0.70212 0.25505 0.41010
Kinetic 759.13212 713.51578 766.14227 8.06139 5.62333 13.97459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0046098 -4.5176205 -2.4756112 1.1523444 -0.0693200 -0.9678511
in kB -3.2117403 -7.2380291 -3.9663681 1.8462600 -0.1110629 -1.5506692
external PRESSURE = -4.8053792 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
-----------------------------------------------------------------------------------------------
-.518E+02 0.201E+03 0.696E+02 0.573E+02 -.221E+03 -.788E+02 -.570E+01 0.196E+02 0.927E+01 0.319E-03 -.126E-02 -.666E-03
-.954E+02 -.344E+02 0.135E+03 0.893E+02 0.364E+02 -.142E+03 0.614E+01 -.209E+01 0.734E+01 -.417E-03 0.204E-03 -.211E-03
0.617E+02 0.714E+02 -.190E+03 -.543E+02 -.796E+02 0.207E+03 -.731E+01 0.818E+01 -.173E+02 -.701E-05 -.234E-03 0.159E-03
0.953E+02 -.107E+03 0.340E+01 -.859E+02 0.906E+02 -.154E+02 -.983E+01 0.165E+02 0.123E+02 0.375E-03 -.502E-03 -.731E-03
0.116E+03 0.145E+03 -.151E+02 -.118E+03 -.148E+03 0.137E+02 0.231E+01 0.243E+01 0.133E+01 0.462E-03 -.401E-03 -.593E-03
-.173E+03 0.659E+02 0.507E+02 0.176E+03 -.656E+02 -.504E+02 -.371E+01 -.129E+00 -.237E+00 -.301E-03 -.578E-03 -.820E-04
0.103E+03 -.794E+02 -.143E+03 -.105E+03 0.804E+02 0.146E+03 0.227E+01 -.901E+00 -.307E+01 0.178E-03 0.724E-03 -.621E-03
-.552E+02 -.150E+03 0.681E+02 0.639E+02 0.157E+03 -.715E+02 -.876E+01 -.612E+01 0.322E+01 -.378E-03 0.726E-04 0.146E-03
0.111E+02 0.417E+02 -.277E+02 -.112E+02 -.441E+02 0.294E+02 0.126E+00 0.259E+01 -.183E+01 0.355E-05 -.119E-03 -.947E-05
0.461E+02 0.154E+02 0.272E+02 -.486E+02 -.152E+02 -.291E+02 0.246E+01 -.170E+00 0.196E+01 -.622E-04 -.341E-04 -.962E-04
-.319E+02 0.203E+02 0.411E+02 0.332E+02 -.214E+02 -.438E+02 -.133E+01 0.111E+01 0.266E+01 0.679E-04 -.130E-03 -.111E-03
-.472E+02 0.662E+01 -.282E+02 0.494E+02 -.652E+01 0.307E+02 -.204E+01 -.756E-01 -.239E+01 0.936E-04 -.536E-04 0.415E-04
0.518E+02 -.131E+02 -.123E+02 -.549E+02 0.135E+02 0.122E+02 0.313E+01 -.553E+00 0.237E+00 -.106E-03 0.304E-04 -.396E-05
-.871E+01 -.230E+02 -.486E+02 0.101E+02 0.242E+02 0.511E+02 -.146E+01 -.125E+01 -.259E+01 0.496E-04 0.968E-04 0.109E-03
0.110E+02 -.448E+02 0.177E+02 -.117E+02 0.465E+02 -.183E+02 0.102E+01 -.193E+01 0.247E+00 0.335E-04 0.155E-04 -.577E-05
-.132E+02 -.230E+02 0.459E+02 0.140E+02 0.237E+02 -.489E+02 -.589E+00 -.576E+00 0.294E+01 0.508E-04 0.898E-04 -.720E-04
-.389E+02 -.302E+02 -.218E+02 0.412E+02 0.314E+02 0.241E+02 -.203E+01 -.107E+01 -.218E+01 -.105E-04 0.890E-04 -.109E-04
0.428E+02 -.917E+02 0.142E+02 -.447E+02 0.975E+02 -.155E+02 0.176E+01 -.632E+01 0.159E+01 0.174E-03 -.621E-03 0.136E-03
-----------------------------------------------------------------------------------------------
0.236E+02 -.293E+02 -.135E+02 0.568E-13 0.284E-13 0.959E-13 -.235E+02 0.293E+02 0.135E+02 0.525E-03 -.261E-02 -.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70832 2.24394 4.87925 -0.213623 -0.013977 0.076695
5.29332 4.80456 4.19552 -0.023095 -0.122005 -0.094762
3.27220 3.57253 6.75258 -0.006151 0.005855 -0.080173
3.45539 5.96331 5.45216 -0.418420 0.195829 0.307249
3.32367 2.24096 5.75492 -0.026762 0.064634 -0.086221
5.89266 3.31495 4.44134 0.031362 0.175121 0.011373
2.88428 5.15146 6.83291 -0.040958 0.134442 -0.071634
5.02922 6.46716 4.28248 -0.093483 0.153252 -0.173417
3.26454 1.02584 6.61930 0.065124 0.132361 -0.067504
2.15242 2.32388 4.83567 0.012190 -0.051171 0.011408
6.51521 2.79012 3.19603 -0.049323 -0.009088 0.005800
6.86189 3.35084 5.56655 0.151387 0.022881 0.046408
1.41830 5.40937 6.74194 0.023883 -0.121942 0.229813
3.55018 5.73623 8.02986 -0.111354 -0.065783 -0.035449
3.97248 7.70363 4.35092 0.372587 -0.187538 -0.301485
5.33610 6.74974 2.85181 0.204410 0.092809 -0.108140
5.98112 6.95782 5.30004 0.232392 0.117630 0.043833
3.18956 6.91883 5.22729 -0.110166 -0.523309 0.286205
-----------------------------------------------------------------------------------
total drift: 0.002380 -0.007139 0.015820
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1588503365 eV
energy without entropy= -89.1709099127 energy(sigma->0) = -89.16287020
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.966 0.005 4.210
2 1.232 2.979 0.004 4.215
3 1.236 2.970 0.005 4.211
4 1.250 2.950 0.008 4.209
5 0.672 0.949 0.297 1.919
6 0.670 0.958 0.313 1.941
7 0.677 0.948 0.284 1.909
8 0.660 0.899 0.232 1.791
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.151
15 0.149 0.000 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.135 0.006 0.000 0.141
--------------------------------------------------
tot 9.14 15.63 1.15 25.92
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.963
User time (sec): 158.251
System time (sec): 0.712
Elapsed time (sec): 159.130
Maximum memory used (kb): 898452.
Average memory used (kb): N/A
Minor page faults: 151045
Major page faults: 0
Voluntary context switches: 2651