iterations/neb0_image08_iter191_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 05:24:09
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 0.228 0.493- 6 1.64 5 1.64
2 0.590 0.458 0.413- 8 1.64 6 1.64
3 0.314 0.348 0.679- 5 1.65 7 1.65
4 0.377 0.568 0.538- 7 1.64 8 1.64
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.299 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.671- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.513 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.660- 5 1.48
10 0.218 0.221 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.48
12 0.708 0.290 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.49
14 0.363 0.568 0.794- 7 1.49
15 0.314 0.899 0.470- 18 0.75
16 0.471 0.661 0.322- 8 1.48
17 0.604 0.685 0.528- 8 1.49
18 0.272 0.839 0.454- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471189520 0.227752190 0.493214380
0.589663410 0.457635020 0.413454770
0.313548620 0.348150550 0.678802590
0.377062980 0.568022270 0.538072970
0.329977610 0.220188250 0.576502820
0.612185360 0.299042760 0.449982380
0.300570970 0.512341390 0.671487170
0.512668160 0.597540930 0.449862710
0.331209760 0.097256500 0.659741490
0.218382970 0.221061640 0.477981290
0.663626660 0.231294980 0.328434860
0.708120390 0.290411180 0.563440600
0.156974570 0.550221000 0.662021090
0.363473530 0.567985200 0.794273230
0.314200660 0.899054390 0.469787570
0.471226460 0.660745600 0.322086580
0.604358370 0.684992370 0.527729680
0.271646250 0.838821650 0.454181610
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)
0.47118952 0.22775219 0.49321438
0.58966341 0.45763502 0.41345477
0.31354862 0.34815055 0.67880259
0.37706298 0.56802227 0.53807297
0.32997761 0.22018825 0.57650282
0.61218536 0.29904276 0.44998238
0.30057097 0.51234139 0.67148717
0.51266816 0.59754093 0.44986271
0.33120976 0.09725650 0.65974149
0.21838297 0.22106164 0.47798129
0.66362666 0.23129498 0.32843486
0.70812039 0.29041118 0.56344060
0.15697457 0.55022100 0.66202109
0.36347353 0.56798520 0.79427323
0.31420066 0.89905439 0.46978757
0.47122646 0.66074560 0.32208658
0.60435837 0.68499237 0.52772968
0.27164625 0.83882165 0.45418161
position of ions in cartesian coordinates (Angst):
4.71189520 2.27752190 4.93214380
5.89663410 4.57635020 4.13454770
3.13548620 3.48150550 6.78802590
3.77062980 5.68022270 5.38072970
3.29977610 2.20188250 5.76502820
6.12185360 2.99042760 4.49982380
3.00570970 5.12341390 6.71487170
5.12668160 5.97540930 4.49862710
3.31209760 0.97256500 6.59741490
2.18382970 2.21061640 4.77981290
6.63626660 2.31294980 3.28434860
7.08120390 2.90411180 5.63440600
1.56974570 5.50221000 6.62021090
3.63473530 5.67985200 7.94273230
3.14200660 8.99054390 4.69787570
4.71226460 6.60745600 3.22086580
6.04358370 6.84992370 5.27729680
2.71646250 8.38821650 4.54181610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.3743866E+03 (-0.1428344E+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 = 1075.71465747
-Hartree energ DENC = -2866.37776617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09309553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00904436
eigenvalues EBANDS = -267.77727929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.38656989 eV
energy without entropy = 374.37752553 energy(sigma->0) = 374.38355510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3707899E+03 (-0.3584737E+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 = 1075.71465747
-Hartree energ DENC = -2866.37776617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09309553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00174245
eigenvalues EBANDS = -638.55991366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.59663361 eV
energy without entropy = 3.59489116 energy(sigma->0) = 3.59605279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002827E+03 (-0.9997924E+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 = 1075.71465747
-Hartree energ DENC = -2866.37776617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09309553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449642
eigenvalues EBANDS = -738.85538826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68608702 eV
energy without entropy = -96.70058344 energy(sigma->0) = -96.69091916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4587160E+01 (-0.4575152E+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 = 1075.71465747
-Hartree energ DENC = -2866.37776617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09309553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01803543
eigenvalues EBANDS = -743.44608715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27324690 eV
energy without entropy = -101.29128233 energy(sigma->0) = -101.27925871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8992472E-01 (-0.8987092E-01)
number of electron 50.0000067 magnetization
augmentation part 2.7049405 magnetization
Broyden mixing:
rms(total) = 0.22771E+01 rms(broyden)= 0.22762E+01
rms(prec ) = 0.27800E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -2866.37776617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09309553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768625
eigenvalues EBANDS = -743.53566269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36317162 eV
energy without entropy = -101.38085787 energy(sigma->0) = -101.36906704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8703847E+01 (-0.3096289E+01)
number of electron 50.0000060 magnetization
augmentation part 2.1373733 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -2968.57628042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94391234
PAW double counting = 3166.23495572 -3104.63631986
entropy T*S EENTRO = 0.02068389
eigenvalues EBANDS = -637.99608458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65932424 eV
energy without entropy = -92.68000813 energy(sigma->0) = -92.66621887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8699131E+00 (-0.1737162E+00)
number of electron 50.0000060 magnetization
augmentation part 2.0504005 magnetization
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.58293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.1166 1.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -2995.31345054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14570708
PAW double counting = 4898.51586350 -4837.05045352
entropy T*S EENTRO = 0.01754625
eigenvalues EBANDS = -612.45443263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78941119 eV
energy without entropy = -91.80695744 energy(sigma->0) = -91.79525994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3748160E+00 (-0.5398905E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0691040 magnetization
Broyden mixing:
rms(total) = 0.16228E+00 rms(broyden)= 0.16226E+00
rms(prec ) = 0.22074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1940 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3010.88531946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44821169
PAW double counting = 5673.67473816 -5612.22239648
entropy T*S EENTRO = 0.01522052
eigenvalues EBANDS = -597.79485829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41459518 eV
energy without entropy = -91.42981570 energy(sigma->0) = -91.41966869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8037063E-01 (-0.1321920E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0717238 magnetization
Broyden mixing:
rms(total) = 0.41952E-01 rms(broyden)= 0.41931E-01
rms(prec ) = 0.84249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
2.4351 1.1001 1.1001 1.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3026.52087240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44824841
PAW double counting = 5975.99467978 -5914.59531897
entropy T*S EENTRO = 0.01509280
eigenvalues EBANDS = -583.02586283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33422455 eV
energy without entropy = -91.34931735 energy(sigma->0) = -91.33925548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7964932E-02 (-0.4455090E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0610224 magnetization
Broyden mixing:
rms(total) = 0.30182E-01 rms(broyden)= 0.30170E-01
rms(prec ) = 0.52484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
2.4997 2.4997 0.9548 1.1697 1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3036.36418939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83817274
PAW double counting = 5990.80265402 -5929.41876361
entropy T*S EENTRO = 0.01555471
eigenvalues EBANDS = -573.54949675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32625962 eV
energy without entropy = -91.34181433 energy(sigma->0) = -91.33144452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4760079E-02 (-0.1327720E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0684183 magnetization
Broyden mixing:
rms(total) = 0.14384E-01 rms(broyden)= 0.14376E-01
rms(prec ) = 0.29275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
2.8289 1.9565 1.9565 0.9487 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3037.51231231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74174345
PAW double counting = 5909.04457233 -5847.61266043
entropy T*S EENTRO = 0.01550184
eigenvalues EBANDS = -572.35767324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33101970 eV
energy without entropy = -91.34652154 energy(sigma->0) = -91.33618698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2931879E-02 (-0.2766935E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0684263 magnetization
Broyden mixing:
rms(total) = 0.10335E-01 rms(broyden)= 0.10334E-01
rms(prec ) = 0.18491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
3.6190 2.4904 2.1264 1.1609 1.1609 0.9483 1.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3040.50156000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84676822
PAW double counting = 5929.93558973 -5868.50285211
entropy T*S EENTRO = 0.01551719
eigenvalues EBANDS = -569.47722328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33395158 eV
energy without entropy = -91.34946876 energy(sigma->0) = -91.33912397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3523403E-02 (-0.1736624E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0657750 magnetization
Broyden mixing:
rms(total) = 0.45487E-02 rms(broyden)= 0.45448E-02
rms(prec ) = 0.88333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8348
4.0524 2.3439 2.3439 1.5527 0.9505 1.0891 1.1728 1.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.18302489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86648364
PAW double counting = 5930.29919487 -5868.86795859
entropy T*S EENTRO = 0.01558003
eigenvalues EBANDS = -567.81755870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33747498 eV
energy without entropy = -91.35305501 energy(sigma->0) = -91.34266832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3598171E-02 (-0.9307616E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0668910 magnetization
Broyden mixing:
rms(total) = 0.37889E-02 rms(broyden)= 0.37864E-02
rms(prec ) = 0.58860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
5.4311 2.6575 2.3264 1.6114 1.0959 1.0959 0.9190 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.54055544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85668030
PAW double counting = 5931.27188274 -5869.83913727
entropy T*S EENTRO = 0.01558339
eigenvalues EBANDS = -567.45533553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34107315 eV
energy without entropy = -91.35665654 energy(sigma->0) = -91.34626762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8188291E-03 (-0.2079034E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0660004 magnetization
Broyden mixing:
rms(total) = 0.29884E-02 rms(broyden)= 0.29876E-02
rms(prec ) = 0.44616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
5.7274 2.7074 2.1988 1.8750 1.1399 1.1399 0.9510 0.9510 0.9720 0.9720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.78842163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86579326
PAW double counting = 5934.71708544 -5873.28713985
entropy T*S EENTRO = 0.01559536
eigenvalues EBANDS = -567.21461323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34189198 eV
energy without entropy = -91.35748734 energy(sigma->0) = -91.34709043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.8980184E-03 (-0.2019978E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0662971 magnetization
Broyden mixing:
rms(total) = 0.12013E-02 rms(broyden)= 0.11988E-02
rms(prec ) = 0.23107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9828
6.7351 3.1449 2.5261 1.9719 1.1634 1.1634 1.1884 0.9543 0.9543 1.0044
1.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.72385535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85825149
PAW double counting = 5931.10063433 -5869.66893996
entropy T*S EENTRO = 0.01557853
eigenvalues EBANDS = -567.27426772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34279000 eV
energy without entropy = -91.35836853 energy(sigma->0) = -91.34798284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7794753E-03 (-0.7218333E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0663567 magnetization
Broyden mixing:
rms(total) = 0.13189E-02 rms(broyden)= 0.13188E-02
rms(prec ) = 0.17672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9920
7.0037 3.4340 2.5400 2.1503 1.7289 1.1475 1.1475 0.9548 0.9548 0.9112
0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.72437180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85696634
PAW double counting = 5931.36422087 -5869.93255763
entropy T*S EENTRO = 0.01557451
eigenvalues EBANDS = -567.27321043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34356947 eV
energy without entropy = -91.35914398 energy(sigma->0) = -91.34876098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2600738E-03 (-0.2864980E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0664785 magnetization
Broyden mixing:
rms(total) = 0.90677E-03 rms(broyden)= 0.90659E-03
rms(prec ) = 0.11653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0733
7.3052 4.1780 2.5861 2.5861 1.7860 1.0215 1.0215 1.1743 1.1743 1.2120
1.0380 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.67148616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85421696
PAW double counting = 5929.79157912 -5868.35925770
entropy T*S EENTRO = 0.01557695
eigenvalues EBANDS = -567.32426740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34382955 eV
energy without entropy = -91.35940650 energy(sigma->0) = -91.34902187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1187597E-03 (-0.2936750E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0662369 magnetization
Broyden mixing:
rms(total) = 0.52697E-03 rms(broyden)= 0.52618E-03
rms(prec ) = 0.68692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0513
7.6175 4.4516 2.5685 2.5685 1.8097 1.0353 1.0353 1.5058 1.1703 1.1703
1.0041 1.0041 0.9163 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.68030562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85503084
PAW double counting = 5930.50844057 -5869.07672118
entropy T*S EENTRO = 0.01558041
eigenvalues EBANDS = -567.31578198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34394831 eV
energy without entropy = -91.35952871 energy(sigma->0) = -91.34914178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1909980E-04 (-0.3485545E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0662433 magnetization
Broyden mixing:
rms(total) = 0.34445E-03 rms(broyden)= 0.34442E-03
rms(prec ) = 0.44011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.7477 4.5970 2.6287 2.6287 1.9237 1.4684 1.0782 1.0782 1.1390 1.1390
1.0800 1.0800 0.9309 0.9309 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.68577585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85546627
PAW double counting = 5930.79665285 -5869.36491497
entropy T*S EENTRO = 0.01557772
eigenvalues EBANDS = -567.31078210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34396741 eV
energy without entropy = -91.35954513 energy(sigma->0) = -91.34915998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1345151E-04 (-0.3852938E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0662392 magnetization
Broyden mixing:
rms(total) = 0.12777E-03 rms(broyden)= 0.12734E-03
rms(prec ) = 0.16952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
7.8716 4.7812 2.8522 2.5369 1.8904 1.0845 1.0845 1.3541 1.3541 1.4604
1.1787 1.1787 0.9428 0.9428 0.9181 0.7878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.68675398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85561769
PAW double counting = 5930.81010752 -5869.37839358
entropy T*S EENTRO = 0.01557732
eigenvalues EBANDS = -567.30994449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34398086 eV
energy without entropy = -91.35955818 energy(sigma->0) = -91.34917330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6106751E-05 (-0.8444325E-07)
number of electron 50.0000060 magnetization
augmentation part 2.0662392 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.71465747
-Hartree energ DENC = -3042.68655850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85556652
PAW double counting = 5930.69696089 -5869.26527303
entropy T*S EENTRO = 0.01557799
eigenvalues EBANDS = -567.31006949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34398697 eV
energy without entropy = -91.35956496 energy(sigma->0) = -91.34917963
--------------------------------------------------------------------------------------------------------
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 -79.7290 2 -79.7079 3 -79.6811 4 -79.7867 5 -93.1442
6 -93.1427 7 -93.1548 8 -93.1606 9 -39.7007 10 -39.6662
11 -39.6929 12 -39.6352 13 -39.6835 14 -39.6899 15 -40.4430
16 -39.6681 17 -39.6979 18 -40.4441
E-fermi : -5.7140 XC(G=0): -2.6024 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3459 2.00000
2 -23.8208 2.00000
3 -23.7952 2.00000
4 -23.2560 2.00000
5 -14.3268 2.00000
6 -13.1878 2.00000
7 -12.9916 2.00000
8 -11.1022 2.00000
9 -10.2733 2.00000
10 -9.6192 2.00000
11 -9.3776 2.00000
12 -9.2024 2.00000
13 -9.1515 2.00000
14 -9.0914 2.00000
15 -8.7835 2.00000
16 -8.5843 2.00000
17 -8.1639 2.00000
18 -7.6504 2.00000
19 -7.5734 2.00000
20 -7.2298 2.00000
21 -7.0147 2.00000
22 -6.8797 2.00000
23 -6.1921 2.00372
24 -6.1506 2.00846
25 -5.8758 1.98474
26 0.1727 0.00000
27 0.4053 0.00000
28 0.5237 0.00000
29 0.5667 0.00000
30 0.7253 0.00000
31 1.3048 0.00000
32 1.3837 0.00000
33 1.4916 0.00000
34 1.6251 0.00000
35 1.6598 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3464 2.00000
2 -23.8213 2.00000
3 -23.7956 2.00000
4 -23.2565 2.00000
5 -14.3271 2.00000
6 -13.1882 2.00000
7 -12.9918 2.00000
8 -11.1028 2.00000
9 -10.2716 2.00000
10 -9.6215 2.00000
11 -9.3772 2.00000
12 -9.2039 2.00000
13 -9.1520 2.00000
14 -9.0917 2.00000
15 -8.7837 2.00000
16 -8.5846 2.00000
17 -8.1647 2.00000
18 -7.6518 2.00000
19 -7.5737 2.00000
20 -7.2305 2.00000
21 -7.0153 2.00000
22 -6.8807 2.00000
23 -6.1937 2.00360
24 -6.1481 2.00886
25 -5.8818 1.99890
26 0.2976 0.00000
27 0.3672 0.00000
28 0.5115 0.00000
29 0.7097 0.00000
30 0.7157 0.00000
31 1.0023 0.00000
32 1.3659 0.00000
33 1.5800 0.00000
34 1.6735 0.00000
35 1.6761 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3465 2.00000
2 -23.8212 2.00000
3 -23.7956 2.00000
4 -23.2565 2.00000
5 -14.3265 2.00000
6 -13.1893 2.00000
7 -12.9923 2.00000
8 -11.1022 2.00000
9 -10.2416 2.00000
10 -9.6045 2.00000
11 -9.4720 2.00000
12 -9.2881 2.00000
13 -9.1995 2.00000
14 -8.9136 2.00000
15 -8.7486 2.00000
16 -8.5842 2.00000
17 -8.1954 2.00000
18 -7.6504 2.00000
19 -7.5714 2.00000
20 -7.2308 2.00000
21 -7.0125 2.00000
22 -6.8919 2.00000
23 -6.1983 2.00327
24 -6.1516 2.00831
25 -5.8714 1.97329
26 0.2627 0.00000
27 0.4104 0.00000
28 0.5069 0.00000
29 0.6505 0.00000
30 0.9201 0.00000
31 1.0482 0.00000
32 1.2839 0.00000
33 1.4933 0.00000
34 1.6764 0.00000
35 1.7246 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3464 2.00000
2 -23.8211 2.00000
3 -23.7956 2.00000
4 -23.2567 2.00000
5 -14.3270 2.00000
6 -13.1881 2.00000
7 -12.9918 2.00000
8 -11.1029 2.00000
9 -10.2732 2.00000
10 -9.6199 2.00000
11 -9.3780 2.00000
12 -9.2032 2.00000
13 -9.1520 2.00000
14 -9.0920 2.00000
15 -8.7839 2.00000
16 -8.5837 2.00000
17 -8.1648 2.00000
18 -7.6514 2.00000
19 -7.5741 2.00000
20 -7.2313 2.00000
21 -7.0136 2.00000
22 -6.8807 2.00000
23 -6.1939 2.00358
24 -6.1509 2.00841
25 -5.8781 1.99037
26 0.2599 0.00000
27 0.4480 0.00000
28 0.5510 0.00000
29 0.6448 0.00000
30 0.7394 0.00000
31 0.8363 0.00000
32 1.3462 0.00000
33 1.4390 0.00000
34 1.6860 0.00000
35 1.7702 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3465 2.00000
2 -23.8211 2.00000
3 -23.7956 2.00000
4 -23.2564 2.00000
5 -14.3266 2.00000
6 -13.1894 2.00000
7 -12.9922 2.00000
8 -11.1021 2.00000
9 -10.2397 2.00000
10 -9.6062 2.00000
11 -9.4713 2.00000
12 -9.2880 2.00000
13 -9.2005 2.00000
14 -8.9133 2.00000
15 -8.7484 2.00000
16 -8.5839 2.00000
17 -8.1958 2.00000
18 -7.6508 2.00000
19 -7.5710 2.00000
20 -7.2305 2.00000
21 -7.0126 2.00000
22 -6.8915 2.00000
23 -6.1995 2.00318
24 -6.1483 2.00884
25 -5.8766 1.98668
26 0.3203 0.00000
27 0.4856 0.00000
28 0.5592 0.00000
29 0.6550 0.00000
30 0.9247 0.00000
31 1.0743 0.00000
32 1.2842 0.00000
33 1.4080 0.00000
34 1.4984 0.00000
35 1.5961 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3465 2.00000
2 -23.8212 2.00000
3 -23.7955 2.00000
4 -23.2565 2.00000
5 -14.3265 2.00000
6 -13.1893 2.00000
7 -12.9923 2.00000
8 -11.1021 2.00000
9 -10.2414 2.00000
10 -9.6045 2.00000
11 -9.4720 2.00000
12 -9.2881 2.00000
13 -9.2001 2.00000
14 -8.9136 2.00000
15 -8.7485 2.00000
16 -8.5832 2.00000
17 -8.1959 2.00000
18 -7.6505 2.00000
19 -7.5712 2.00000
20 -7.2312 2.00000
21 -7.0110 2.00000
22 -6.8917 2.00000
23 -6.1993 2.00319
24 -6.1511 2.00838
25 -5.8730 1.97766
26 0.3345 0.00000
27 0.3911 0.00000
28 0.5577 0.00000
29 0.7231 0.00000
30 0.9342 0.00000
31 1.0339 0.00000
32 1.2430 0.00000
33 1.3386 0.00000
34 1.5080 0.00000
35 1.6999 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3463 2.00000
2 -23.8212 2.00000
3 -23.7956 2.00000
4 -23.2564 2.00000
5 -14.3271 2.00000
6 -13.1882 2.00000
7 -12.9917 2.00000
8 -11.1029 2.00000
9 -10.2713 2.00000
10 -9.6217 2.00000
11 -9.3771 2.00000
12 -9.2043 2.00000
13 -9.1521 2.00000
14 -9.0919 2.00000
15 -8.7836 2.00000
16 -8.5836 2.00000
17 -8.1652 2.00000
18 -7.6518 2.00000
19 -7.5738 2.00000
20 -7.2305 2.00000
21 -7.0139 2.00000
22 -6.8805 2.00000
23 -6.1949 2.00351
24 -6.1476 2.00896
25 -5.8835 2.00251
26 0.2868 0.00000
27 0.4159 0.00000
28 0.5428 0.00000
29 0.7113 0.00000
30 0.8835 0.00000
31 1.0443 0.00000
32 1.1887 0.00000
33 1.3830 0.00000
34 1.5995 0.00000
35 1.7323 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3461 2.00000
2 -23.8208 2.00000
3 -23.7952 2.00000
4 -23.2560 2.00000
5 -14.3264 2.00000
6 -13.1892 2.00000
7 -12.9920 2.00000
8 -11.1017 2.00000
9 -10.2392 2.00000
10 -9.6061 2.00000
11 -9.4710 2.00000
12 -9.2877 2.00000
13 -9.2007 2.00000
14 -8.9130 2.00000
15 -8.7481 2.00000
16 -8.5826 2.00000
17 -8.1959 2.00000
18 -7.6501 2.00000
19 -7.5705 2.00000
20 -7.2298 2.00000
21 -7.0108 2.00000
22 -6.8907 2.00000
23 -6.2001 2.00314
24 -6.1474 2.00898
25 -5.8777 1.98945
26 0.3387 0.00000
27 0.4548 0.00000
28 0.5765 0.00000
29 0.7049 0.00000
30 1.0506 0.00000
31 1.1921 0.00000
32 1.2659 0.00000
33 1.4138 0.00000
34 1.5032 0.00000
35 1.5795 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
13.688 -16.773 -0.031 -0.019 -0.000 0.039 0.024 0.001
-16.773 20.582 0.039 0.025 0.001 -0.050 -0.031 -0.001
-0.031 0.039 -10.248 0.012 -0.038 12.659 -0.015 0.051
-0.019 0.025 0.012 -10.255 0.062 -0.015 12.668 -0.082
-0.000 0.001 -0.038 0.062 -10.363 0.051 -0.082 12.813
0.039 -0.050 12.659 -0.015 0.051 -15.556 0.021 -0.068
0.024 -0.031 -0.015 12.668 -0.082 0.021 -15.569 0.111
0.001 -0.001 0.051 -0.082 12.813 -0.068 0.111 -15.763
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.109 0.066 0.001 0.044 0.027 0.000
0.581 0.140 0.100 0.062 0.001 0.020 0.012 0.000
0.109 0.100 2.256 -0.028 0.076 0.270 -0.017 0.052
0.066 0.062 -0.028 2.291 -0.120 -0.017 0.284 -0.084
0.001 0.001 0.076 -0.120 2.494 0.052 -0.084 0.429
0.044 0.020 0.270 -0.017 0.052 0.036 -0.005 0.015
0.027 0.012 -0.017 0.284 -0.084 -0.005 0.041 -0.024
0.000 0.000 0.052 -0.084 0.429 0.015 -0.024 0.082
------------------------ 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 239.51927 1166.25810 -330.06476 -19.26872 -43.31848 -731.87863
Hartree 911.45046 1630.01303 501.21762 -23.61353 -33.21017 -475.29900
E(xc) -204.53057 -204.06314 -204.92707 0.10703 -0.00327 -0.60677
Local -1726.69624 -3355.12446 -762.32593 46.94366 76.45960 1183.75870
n-local 14.51246 14.20109 15.43336 -0.68015 0.16769 0.72098
augment 7.58970 7.05192 8.00244 -0.02373 -0.00251 0.77633
Kinetic 747.64654 731.77573 762.26672 -3.58284 -0.15086 22.43674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9753189 -2.3546743 -2.8645721 -0.1182846 -0.0579960 -0.0916489
in kB -4.7669884 -3.7726058 -4.5895525 -0.1895128 -0.0929199 -0.1468378
external PRESSURE = -4.3763823 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.177E+03 0.631E+02 0.291E+02 -.190E+03 -.710E+02 0.153E+00 0.126E+02 0.790E+01 -.386E-05 -.326E-03 0.247E-04
-.159E+03 -.518E+02 0.139E+03 0.170E+03 0.550E+02 -.153E+03 -.106E+02 -.327E+01 0.146E+02 0.155E-03 0.187E-03 -.309E-03
0.953E+02 0.640E+02 -.195E+03 -.957E+02 -.709E+02 0.216E+03 0.473E+00 0.700E+01 -.212E+02 -.144E-03 -.753E-04 0.475E-03
0.891E+02 -.147E+03 0.261E+02 -.101E+03 0.153E+03 -.356E+02 0.115E+02 -.530E+01 0.938E+01 -.115E-03 0.252E-03 0.308E-04
0.113E+03 0.142E+03 -.720E+01 -.115E+03 -.145E+03 0.702E+01 0.263E+01 0.224E+01 0.212E+00 -.108E-03 0.104E-03 0.330E-03
-.163E+03 0.899E+02 0.376E+02 0.166E+03 -.913E+02 -.374E+02 -.318E+01 0.150E+01 -.154E+00 0.248E-04 0.263E-03 -.103E-03
0.102E+03 -.986E+02 -.133E+03 -.103E+03 0.100E+03 0.135E+03 0.133E+01 -.187E+01 -.205E+01 0.145E-03 -.114E-03 -.257E-04
-.641E+02 -.160E+03 0.651E+02 0.654E+02 0.163E+03 -.661E+02 -.141E+01 -.298E+01 0.103E+01 -.114E-03 -.166E-03 0.478E-04
0.924E+01 0.423E+02 -.283E+02 -.922E+01 -.450E+02 0.301E+02 -.305E-01 0.265E+01 -.181E+01 -.155E-04 -.604E-04 0.483E-04
0.443E+02 0.150E+02 0.292E+02 -.467E+02 -.150E+02 -.313E+02 0.237E+01 -.169E-01 0.210E+01 -.317E-04 -.840E-05 0.824E-05
-.283E+02 0.266E+02 0.398E+02 0.294E+02 -.280E+02 -.424E+02 -.112E+01 0.147E+01 0.265E+01 0.150E-04 -.295E-04 -.700E-04
-.438E+02 0.121E+02 -.295E+02 0.458E+02 -.123E+02 0.320E+02 -.204E+01 0.178E+00 -.241E+01 0.366E-04 0.190E-04 0.541E-04
0.495E+02 -.192E+02 -.996E+01 -.526E+02 0.200E+02 0.973E+01 0.307E+01 -.808E+00 0.193E+00 -.144E-04 0.304E-05 0.512E-04
-.810E+01 -.243E+02 -.484E+02 0.945E+01 0.255E+02 0.510E+02 -.134E+01 -.119E+01 -.263E+01 0.168E-04 0.309E-04 0.477E-04
-.199E+01 -.165E+02 0.225E+01 0.475E+01 0.204E+02 -.124E+01 -.282E+01 -.399E+01 -.103E+01 0.431E-04 -.104E-04 0.299E-04
0.535E+01 -.297E+02 0.452E+02 -.626E+01 0.311E+02 -.480E+02 0.895E+00 -.136E+01 0.277E+01 0.840E-05 0.342E-04 -.413E-04
-.349E+02 -.372E+02 -.168E+02 0.369E+02 0.391E+02 0.185E+02 -.196E+01 -.187E+01 -.165E+01 -.342E-04 0.259E-04 0.149E-04
0.243E+02 0.620E+01 0.118E+02 -.271E+02 -.101E+02 -.128E+02 0.284E+01 0.401E+01 0.104E+01 0.654E-04 0.145E-04 0.334E-04
-----------------------------------------------------------------------------------------------
-.762E+00 -.895E+01 -.893E+01 -.853E-13 0.746E-13 0.906E-13 0.782E+00 0.897E+01 0.894E+01 -.716E-04 0.144E-03 0.647E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71190 2.27752 4.93214 -0.046078 -0.063206 -0.010288
5.89663 4.57635 4.13455 0.031299 -0.078777 -0.011362
3.13549 3.48151 6.78803 0.009930 0.058335 -0.003813
3.77063 5.68022 5.38073 0.075307 0.145450 -0.154474
3.29978 2.20188 5.76503 0.034604 0.000371 0.024042
6.12185 2.99043 4.49982 0.041908 0.048695 0.009713
3.00571 5.12341 6.71487 -0.086729 -0.090397 0.175452
5.12668 5.97541 4.49863 -0.084779 0.044904 -0.033240
3.31210 0.97257 6.59741 -0.017685 -0.009747 -0.004291
2.18383 2.21062 4.77981 -0.006632 -0.033865 -0.012388
6.63627 2.31295 3.28435 -0.011637 -0.019410 -0.009457
7.08120 2.90411 5.63441 0.022793 -0.035138 0.023349
1.56975 5.50221 6.62021 0.024167 0.001199 -0.037721
3.63474 5.67985 7.94273 0.016735 -0.007141 -0.001056
3.14201 8.99054 4.69788 -0.057480 -0.064109 -0.020619
4.71226 6.60746 3.22087 -0.014928 0.015084 0.013261
6.04358 6.84992 5.27730 0.022035 0.010538 0.038672
2.71646 8.38822 4.54182 0.047171 0.077217 0.014218
-----------------------------------------------------------------------------------
total drift: 0.019908 0.017959 0.002674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3439869655 eV
energy without entropy= -91.3595649580 energy(sigma->0) = -91.34917963
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.220
2 1.235 2.978 0.005 4.218
3 1.239 2.967 0.005 4.211
4 1.234 2.981 0.005 4.220
5 0.672 0.956 0.306 1.935
6 0.671 0.957 0.309 1.938
7 0.673 0.959 0.307 1.939
8 0.672 0.957 0.309 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.157 0.001 0.000 0.158
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 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.322
User time (sec): 157.558
System time (sec): 0.764
Elapsed time (sec): 158.478
Maximum memory used (kb): 890188.
Average memory used (kb): N/A
Minor page faults: 117567
Major page faults: 0
Voluntary context switches: 5117