iterations/neb0_image08_iter278_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 09:28:46
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 0.474 0.214 0.494- 6 1.64 5 1.64
2 0.586 0.454 0.429- 6 1.64 8 1.64
3 0.316 0.353 0.668- 7 1.64 5 1.65
4 0.363 0.576 0.521- 8 1.64 7 1.65
5 0.334 0.215 0.579- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.294 0.453- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.297 0.516 0.660- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.507 0.596 0.444- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.102 0.675- 5 1.49
10 0.222 0.205 0.480- 5 1.49
11 0.663 0.237 0.327- 6 1.48
12 0.710 0.278 0.564- 6 1.48
13 0.153 0.550 0.659- 7 1.48
14 0.368 0.574 0.777- 7 1.49
15 0.316 0.917 0.473- 18 0.75
16 0.475 0.651 0.310- 8 1.48
17 0.594 0.689 0.522- 8 1.49
18 0.284 0.852 0.496- 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)
0.474250660 0.214399380 0.493516600
0.585890040 0.453612940 0.428585630
0.315992690 0.353050000 0.667905690
0.362991810 0.576372600 0.521244060
0.333642100 0.215416760 0.578797500
0.612471760 0.293936180 0.453443860
0.297360860 0.515797280 0.660031490
0.506657530 0.596384480 0.443977830
0.335057180 0.101938680 0.674636040
0.222083890 0.204961500 0.480350610
0.663323470 0.236832730 0.327200920
0.709884320 0.277715550 0.564056280
0.152838900 0.549741290 0.659109780
0.367985110 0.574171520 0.776930210
0.316174530 0.916503700 0.472962140
0.475371450 0.650750170 0.310133550
0.593699990 0.688681550 0.521799550
0.284409880 0.852251560 0.496376030
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)
0.47425066 0.21439938 0.49351660
0.58589004 0.45361294 0.42858563
0.31599269 0.35305000 0.66790569
0.36299181 0.57637260 0.52124406
0.33364210 0.21541676 0.57879750
0.61247176 0.29393618 0.45344386
0.29736086 0.51579728 0.66003149
0.50665753 0.59638448 0.44397783
0.33505718 0.10193868 0.67463604
0.22208389 0.20496150 0.48035061
0.66332347 0.23683273 0.32720092
0.70988432 0.27771555 0.56405628
0.15283890 0.54974129 0.65910978
0.36798511 0.57417152 0.77693021
0.31617453 0.91650370 0.47296214
0.47537145 0.65075017 0.31013355
0.59369999 0.68868155 0.52179955
0.28440988 0.85225156 0.49637603
position of ions in cartesian coordinates (Angst):
4.74250660 2.14399380 4.93516600
5.85890040 4.53612940 4.28585630
3.15992690 3.53050000 6.67905690
3.62991810 5.76372600 5.21244060
3.33642100 2.15416760 5.78797500
6.12471760 2.93936180 4.53443860
2.97360860 5.15797280 6.60031490
5.06657530 5.96384480 4.43977830
3.35057180 1.01938680 6.74636040
2.22083890 2.04961500 4.80350610
6.63323470 2.36832730 3.27200920
7.09884320 2.77715550 5.64056280
1.52838900 5.49741290 6.59109780
3.67985110 5.74171520 7.76930210
3.16174530 9.16503700 4.72962140
4.75371450 6.50750170 3.10133550
5.93699990 6.88681550 5.21799550
2.84409880 8.52251560 4.96376030
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4064 (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) : 0.3744801E+03 (-0.1428536E+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 = 1078.26506754
-Hartree energ DENC = -2869.25855488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10068681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00258973
eigenvalues EBANDS = -267.35455142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.48005577 eV
energy without entropy = 374.47746604 energy(sigma->0) = 374.47919253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3711003E+03 (-0.3597219E+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 = 1078.26506754
-Hartree energ DENC = -2869.25855488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10068681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00807210
eigenvalues EBANDS = -638.46033156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37975799 eV
energy without entropy = 3.37168589 energy(sigma->0) = 3.37706729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9991802E+02 (-0.9958883E+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 = 1078.26506754
-Hartree energ DENC = -2869.25855488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10068681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01407404
eigenvalues EBANDS = -738.38435647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53826497 eV
energy without entropy = -96.55233901 energy(sigma->0) = -96.54295632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4695673E+01 (-0.4684843E+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 = 1078.26506754
-Hartree energ DENC = -2869.25855488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10068681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01736271
eigenvalues EBANDS = -743.08331764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23393747 eV
energy without entropy = -101.25130019 energy(sigma->0) = -101.23972504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9251126E-01 (-0.9247238E-01)
number of electron 49.9999844 magnetization
augmentation part 2.7002612 magnetization
Broyden mixing:
rms(total) = 0.22721E+01 rms(broyden)= 0.22712E+01
rms(prec ) = 0.27747E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -2869.25855488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10068681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01708349
eigenvalues EBANDS = -743.17554968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32644873 eV
energy without entropy = -101.34353222 energy(sigma->0) = -101.33214323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8666826E+01 (-0.3080171E+01)
number of electron 49.9999866 magnetization
augmentation part 2.1320008 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11895E+01
rms(prec ) = 0.13222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -2971.02628144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94193470
PAW double counting = 3160.53917090 -3098.93384008
entropy T*S EENTRO = 0.01836318
eigenvalues EBANDS = -638.09918897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65962298 eV
energy without entropy = -92.67798616 energy(sigma->0) = -92.66574404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8721236E+00 (-0.1697207E+00)
number of electron 49.9999868 magnetization
augmentation part 2.0468327 magnetization
Broyden mixing:
rms(total) = 0.48021E+00 rms(broyden)= 0.48014E+00
rms(prec ) = 0.58356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
1.1122 1.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -2997.35574937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12966494
PAW double counting = 4881.93171856 -4820.45535496
entropy T*S EENTRO = 0.01564066
eigenvalues EBANDS = -612.95363792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78749936 eV
energy without entropy = -91.80314002 energy(sigma->0) = -91.79271291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3757208E+00 (-0.5543685E-01)
number of electron 49.9999868 magnetization
augmentation part 2.0653170 magnetization
Broyden mixing:
rms(total) = 0.16024E+00 rms(broyden)= 0.16023E+00
rms(prec ) = 0.21853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1876 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3013.03332671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44762320
PAW double counting = 5667.00809607 -5605.54554006
entropy T*S EENTRO = 0.01391797
eigenvalues EBANDS = -598.20276773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41177853 eV
energy without entropy = -91.42569649 energy(sigma->0) = -91.41641785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7890096E-01 (-0.1281587E-01)
number of electron 49.9999868 magnetization
augmentation part 2.0678251 magnetization
Broyden mixing:
rms(total) = 0.42055E-01 rms(broyden)= 0.42034E-01
rms(prec ) = 0.84608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
2.4487 1.1001 1.1001 1.6750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3028.52320683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43515502
PAW double counting = 5959.46490863 -5898.05561384
entropy T*S EENTRO = 0.01378125
eigenvalues EBANDS = -583.56812052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33287756 eV
energy without entropy = -91.34665882 energy(sigma->0) = -91.33747131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8400993E-02 (-0.4507054E-02)
number of electron 49.9999869 magnetization
augmentation part 2.0569061 magnetization
Broyden mixing:
rms(total) = 0.30524E-01 rms(broyden)= 0.30513E-01
rms(prec ) = 0.53094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6576
2.5054 2.5054 0.9495 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3038.47288545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83217137
PAW double counting = 5976.98955743 -5915.59637523
entropy T*S EENTRO = 0.01413273
eigenvalues EBANDS = -573.99129615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32447657 eV
energy without entropy = -91.33860930 energy(sigma->0) = -91.32918748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4848772E-02 (-0.1409477E-02)
number of electron 49.9999868 magnetization
augmentation part 2.0647974 magnetization
Broyden mixing:
rms(total) = 0.15352E-01 rms(broyden)= 0.15343E-01
rms(prec ) = 0.30030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
2.8585 2.0269 2.0269 0.9352 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3039.61262170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72734521
PAW double counting = 5889.59159907 -5828.14952743
entropy T*S EENTRO = 0.01412506
eigenvalues EBANDS = -572.80046428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32932534 eV
energy without entropy = -91.34345041 energy(sigma->0) = -91.33403370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3051645E-02 (-0.2941963E-03)
number of electron 49.9999868 magnetization
augmentation part 2.0650063 magnetization
Broyden mixing:
rms(total) = 0.11417E-01 rms(broyden)= 0.11416E-01
rms(prec ) = 0.19155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
3.8189 2.5312 2.1617 1.1687 1.1687 0.9302 1.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3042.67197658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83407050
PAW double counting = 5913.55725071 -5852.11324681
entropy T*S EENTRO = 0.01409429
eigenvalues EBANDS = -569.85278781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33237699 eV
energy without entropy = -91.34647127 energy(sigma->0) = -91.33707508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3792760E-02 (-0.2697796E-03)
number of electron 49.9999869 magnetization
augmentation part 2.0609999 magnetization
Broyden mixing:
rms(total) = 0.57359E-02 rms(broyden)= 0.57299E-02
rms(prec ) = 0.94424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8525
4.3373 2.5005 2.2102 1.4821 0.9538 1.0343 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.57359607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86520615
PAW double counting = 5918.95004086 -5857.51081284
entropy T*S EENTRO = 0.01417853
eigenvalues EBANDS = -567.98140511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33616975 eV
energy without entropy = -91.35034828 energy(sigma->0) = -91.34089592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3091764E-02 (-0.8193369E-04)
number of electron 49.9999868 magnetization
augmentation part 2.0626860 magnetization
Broyden mixing:
rms(total) = 0.24650E-02 rms(broyden)= 0.24626E-02
rms(prec ) = 0.46730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
5.7887 2.7100 2.4039 1.7824 1.1194 1.1194 0.9160 1.0172 1.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.70487811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84795585
PAW double counting = 5916.36003263 -5854.91733936
entropy T*S EENTRO = 0.01422525
eigenvalues EBANDS = -567.83947651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33926151 eV
energy without entropy = -91.35348676 energy(sigma->0) = -91.34400326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1467587E-02 (-0.1588241E-04)
number of electron 49.9999868 magnetization
augmentation part 2.0623685 magnetization
Broyden mixing:
rms(total) = 0.18632E-02 rms(broyden)= 0.18628E-02
rms(prec ) = 0.31520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
6.0927 2.7453 2.0900 2.0900 0.9420 0.9420 1.1617 1.1617 1.1846 1.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.95017247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85400201
PAW double counting = 5919.16924083 -5857.72892274
entropy T*S EENTRO = 0.01422259
eigenvalues EBANDS = -567.59931806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34072910 eV
energy without entropy = -91.35495169 energy(sigma->0) = -91.34546996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1076955E-02 (-0.1787825E-04)
number of electron 49.9999868 magnetization
augmentation part 2.0626113 magnetization
Broyden mixing:
rms(total) = 0.13748E-02 rms(broyden)= 0.13736E-02
rms(prec ) = 0.20882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0246
6.9069 3.2182 2.5252 2.0575 1.2940 1.1484 1.1484 0.9419 0.9419 1.0442
1.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.83289285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84471065
PAW double counting = 5914.73410112 -5853.29207252
entropy T*S EENTRO = 0.01418074
eigenvalues EBANDS = -567.71005193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34180605 eV
energy without entropy = -91.35598679 energy(sigma->0) = -91.34653297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3452479E-03 (-0.3417935E-05)
number of electron 49.9999868 magnetization
augmentation part 2.0625038 magnetization
Broyden mixing:
rms(total) = 0.11729E-02 rms(broyden)= 0.11728E-02
rms(prec ) = 0.15753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9654
7.0755 3.3528 2.5492 2.0544 1.5897 1.1460 1.1460 0.9813 0.9813 0.9344
0.9344 0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.87646743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84692559
PAW double counting = 5916.43704693 -5854.99570109
entropy T*S EENTRO = 0.01419353
eigenvalues EBANDS = -567.66836757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34215130 eV
energy without entropy = -91.35634483 energy(sigma->0) = -91.34688248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1072411E-03 (-0.1626141E-05)
number of electron 49.9999868 magnetization
augmentation part 2.0625296 magnetization
Broyden mixing:
rms(total) = 0.63728E-03 rms(broyden)= 0.63699E-03
rms(prec ) = 0.88950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0713
7.4593 4.1627 2.5328 2.5328 1.7965 1.0719 1.0719 1.1531 1.1531 1.0607
1.0607 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.85931592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84614894
PAW double counting = 5915.81557584 -5854.37404935
entropy T*S EENTRO = 0.01420628
eigenvalues EBANDS = -567.68504307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34225854 eV
energy without entropy = -91.35646483 energy(sigma->0) = -91.34699397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1580688E-03 (-0.2371473E-05)
number of electron 49.9999868 magnetization
augmentation part 2.0624397 magnetization
Broyden mixing:
rms(total) = 0.38027E-03 rms(broyden)= 0.37987E-03
rms(prec ) = 0.50131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
7.5869 4.4216 2.6409 2.4873 1.8719 1.0464 1.0464 1.1594 1.1594 1.1357
1.0109 0.9306 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.83835214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84544012
PAW double counting = 5915.56689219 -5854.12534556
entropy T*S EENTRO = 0.01421200
eigenvalues EBANDS = -567.70548196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34241661 eV
energy without entropy = -91.35662861 energy(sigma->0) = -91.34715395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1844669E-04 (-0.1743890E-06)
number of electron 49.9999868 magnetization
augmentation part 2.0623997 magnetization
Broyden mixing:
rms(total) = 0.26155E-03 rms(broyden)= 0.26152E-03
rms(prec ) = 0.35301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0543
7.7620 4.5979 2.5997 2.5997 1.9965 1.1456 1.1456 1.3646 1.3646 1.1877
1.1877 1.0803 0.9441 0.9441 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.84612786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84599104
PAW double counting = 5915.86260107 -5854.42117687
entropy T*S EENTRO = 0.01420846
eigenvalues EBANDS = -567.69814963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34243506 eV
energy without entropy = -91.35664352 energy(sigma->0) = -91.34717121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2397258E-04 (-0.5605833E-06)
number of electron 49.9999868 magnetization
augmentation part 2.0623235 magnetization
Broyden mixing:
rms(total) = 0.25294E-03 rms(broyden)= 0.25265E-03
rms(prec ) = 0.32395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.8752 4.8792 2.8664 2.6580 2.0133 1.9371 1.1406 1.1406 1.1257 1.1257
1.0090 1.0090 0.9382 0.9382 0.8734 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.85517199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84658045
PAW double counting = 5915.92533329 -5854.48408657
entropy T*S EENTRO = 0.01419980
eigenvalues EBANDS = -567.68953275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34245903 eV
energy without entropy = -91.35665883 energy(sigma->0) = -91.34719230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2364594E-05 (-0.1104989E-06)
number of electron 49.9999868 magnetization
augmentation part 2.0623235 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26506754
-Hartree energ DENC = -3044.85067859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84627967
PAW double counting = 5915.87777462 -5854.43644417
entropy T*S EENTRO = 0.01420244
eigenvalues EBANDS = -567.69381410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34246139 eV
energy without entropy = -91.35666383 energy(sigma->0) = -91.34719554
--------------------------------------------------------------------------------------------------------
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 -79.7223 2 -79.7503 3 -79.7624 4 -79.7433 5 -93.1694
6 -93.1390 7 -93.1703 8 -93.1413 9 -39.6771 10 -39.6515
11 -39.6966 12 -39.6604 13 -39.7479 14 -39.7062 15 -40.4171
16 -39.7046 17 -39.6416 18 -40.4193
E-fermi : -5.7002 XC(G=0): -2.5922 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3406 2.00000
2 -23.8262 2.00000
3 -23.8088 2.00000
4 -23.2772 2.00000
5 -14.3212 2.00000
6 -13.1506 2.00000
7 -13.0466 2.00000
8 -11.1248 2.00000
9 -10.2776 2.00000
10 -9.6108 2.00000
11 -9.3308 2.00000
12 -9.2249 2.00000
13 -9.1612 2.00000
14 -9.0659 2.00000
15 -8.7689 2.00000
16 -8.6543 2.00000
17 -8.1815 2.00000
18 -7.6137 2.00000
19 -7.5610 2.00000
20 -7.2875 2.00000
21 -7.0875 2.00000
22 -6.8880 2.00000
23 -6.1913 2.00282
24 -6.1679 2.00462
25 -5.8636 1.98857
26 0.1618 0.00000
27 0.3776 0.00000
28 0.5393 0.00000
29 0.5635 0.00000
30 0.7666 0.00000
31 1.3021 0.00000
32 1.3705 0.00000
33 1.5397 0.00000
34 1.5562 0.00000
35 1.7895 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3410 2.00000
2 -23.8267 2.00000
3 -23.8093 2.00000
4 -23.2776 2.00000
5 -14.3214 2.00000
6 -13.1508 2.00000
7 -13.0471 2.00000
8 -11.1253 2.00000
9 -10.2759 2.00000
10 -9.6124 2.00000
11 -9.3305 2.00000
12 -9.2268 2.00000
13 -9.1615 2.00000
14 -9.0665 2.00000
15 -8.7688 2.00000
16 -8.6551 2.00000
17 -8.1823 2.00000
18 -7.6143 2.00000
19 -7.5625 2.00000
20 -7.2880 2.00000
21 -7.0879 2.00000
22 -6.8890 2.00000
23 -6.1913 2.00282
24 -6.1675 2.00466
25 -5.8689 2.00068
26 0.2952 0.00000
27 0.3364 0.00000
28 0.5272 0.00000
29 0.7284 0.00000
30 0.7534 0.00000
31 0.9606 0.00000
32 1.3573 0.00000
33 1.5345 0.00000
34 1.6461 0.00000
35 1.7490 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3411 2.00000
2 -23.8266 2.00000
3 -23.8093 2.00000
4 -23.2776 2.00000
5 -14.3209 2.00000
6 -13.1511 2.00000
7 -13.0484 2.00000
8 -11.1240 2.00000
9 -10.2394 2.00000
10 -9.6074 2.00000
11 -9.4781 2.00000
12 -9.2674 2.00000
13 -9.1868 2.00000
14 -8.8915 2.00000
15 -8.7428 2.00000
16 -8.6532 2.00000
17 -8.1991 2.00000
18 -7.6146 2.00000
19 -7.5627 2.00000
20 -7.2845 2.00000
21 -7.0878 2.00000
22 -6.9112 2.00000
23 -6.1928 2.00273
24 -6.1697 2.00445
25 -5.8607 1.98144
26 0.2501 0.00000
27 0.3922 0.00000
28 0.4853 0.00000
29 0.6446 0.00000
30 0.9424 0.00000
31 1.0539 0.00000
32 1.3510 0.00000
33 1.5813 0.00000
34 1.6795 0.00000
35 1.7846 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3410 2.00000
2 -23.8266 2.00000
3 -23.8092 2.00000
4 -23.2777 2.00000
5 -14.3214 2.00000
6 -13.1509 2.00000
7 -13.0469 2.00000
8 -11.1253 2.00000
9 -10.2775 2.00000
10 -9.6115 2.00000
11 -9.3313 2.00000
12 -9.2256 2.00000
13 -9.1615 2.00000
14 -9.0668 2.00000
15 -8.7694 2.00000
16 -8.6541 2.00000
17 -8.1825 2.00000
18 -7.6144 2.00000
19 -7.5619 2.00000
20 -7.2882 2.00000
21 -7.0869 2.00000
22 -6.8888 2.00000
23 -6.1930 2.00271
24 -6.1681 2.00460
25 -5.8658 1.99381
26 0.2422 0.00000
27 0.4758 0.00000
28 0.5219 0.00000
29 0.7003 0.00000
30 0.7528 0.00000
31 0.7952 0.00000
32 1.3277 0.00000
33 1.4811 0.00000
34 1.7170 0.00000
35 1.7848 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3410 2.00000
2 -23.8266 2.00000
3 -23.8094 2.00000
4 -23.2775 2.00000
5 -14.3209 2.00000
6 -13.1511 2.00000
7 -13.0485 2.00000
8 -11.1241 2.00000
9 -10.2375 2.00000
10 -9.6083 2.00000
11 -9.4779 2.00000
12 -9.2684 2.00000
13 -9.1876 2.00000
14 -8.8908 2.00000
15 -8.7424 2.00000
16 -8.6534 2.00000
17 -8.1992 2.00000
18 -7.6142 2.00000
19 -7.5631 2.00000
20 -7.2840 2.00000
21 -7.0878 2.00000
22 -6.9111 2.00000
23 -6.1926 2.00274
24 -6.1683 2.00458
25 -5.8653 1.99253
26 0.3248 0.00000
27 0.4617 0.00000
28 0.5431 0.00000
29 0.6308 0.00000
30 0.9438 0.00000
31 1.0593 0.00000
32 1.3258 0.00000
33 1.4524 0.00000
34 1.4702 0.00000
35 1.7518 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3411 2.00000
2 -23.8266 2.00000
3 -23.8092 2.00000
4 -23.2776 2.00000
5 -14.3208 2.00000
6 -13.1511 2.00000
7 -13.0485 2.00000
8 -11.1240 2.00000
9 -10.2391 2.00000
10 -9.6077 2.00000
11 -9.4781 2.00000
12 -9.2674 2.00000
13 -9.1872 2.00000
14 -8.8914 2.00000
15 -8.7428 2.00000
16 -8.6525 2.00000
17 -8.1995 2.00000
18 -7.6146 2.00000
19 -7.5625 2.00000
20 -7.2841 2.00000
21 -7.0868 2.00000
22 -6.9111 2.00000
23 -6.1942 2.00265
24 -6.1689 2.00453
25 -5.8622 1.98516
26 0.3354 0.00000
27 0.3514 0.00000
28 0.5433 0.00000
29 0.7299 0.00000
30 0.9576 0.00000
31 1.0612 0.00000
32 1.3244 0.00000
33 1.3824 0.00000
34 1.5104 0.00000
35 1.6796 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3411 2.00000
2 -23.8266 2.00000
3 -23.8092 2.00000
4 -23.2775 2.00000
5 -14.3214 2.00000
6 -13.1508 2.00000
7 -13.0471 2.00000
8 -11.1254 2.00000
9 -10.2756 2.00000
10 -9.6127 2.00000
11 -9.3305 2.00000
12 -9.2269 2.00000
13 -9.1614 2.00000
14 -9.0668 2.00000
15 -8.7688 2.00000
16 -8.6544 2.00000
17 -8.1828 2.00000
18 -7.6142 2.00000
19 -7.5624 2.00000
20 -7.2877 2.00000
21 -7.0869 2.00000
22 -6.8888 2.00000
23 -6.1925 2.00275
24 -6.1668 2.00473
25 -5.8705 2.00421
26 0.2819 0.00000
27 0.4075 0.00000
28 0.5450 0.00000
29 0.7531 0.00000
30 0.9057 0.00000
31 0.9903 0.00000
32 1.1608 0.00000
33 1.3843 0.00000
34 1.6736 0.00000
35 1.7768 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3407 2.00000
2 -23.8262 2.00000
3 -23.8090 2.00000
4 -23.2772 2.00000
5 -14.3207 2.00000
6 -13.1508 2.00000
7 -13.0483 2.00000
8 -11.1236 2.00000
9 -10.2370 2.00000
10 -9.6081 2.00000
11 -9.4775 2.00000
12 -9.2679 2.00000
13 -9.1876 2.00000
14 -8.8904 2.00000
15 -8.7422 2.00000
16 -8.6523 2.00000
17 -8.1994 2.00000
18 -7.6138 2.00000
19 -7.5624 2.00000
20 -7.2832 2.00000
21 -7.0864 2.00000
22 -6.9102 2.00000
23 -6.1934 2.00269
24 -6.1669 2.00472
25 -5.8662 1.99481
26 0.3529 0.00000
27 0.4240 0.00000
28 0.5561 0.00000
29 0.6822 0.00000
30 1.0667 0.00000
31 1.2248 0.00000
32 1.2924 0.00000
33 1.4756 0.00000
34 1.5452 0.00000
35 1.5813 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
13.686 -16.769 -0.038 -0.022 0.001 0.048 0.028 -0.001
-16.769 20.577 0.049 0.028 -0.001 -0.062 -0.035 0.002
-0.038 0.049 -10.253 0.009 -0.036 12.666 -0.012 0.049
-0.022 0.028 0.009 -10.255 0.061 -0.012 12.669 -0.081
0.001 -0.001 -0.036 0.061 -10.358 0.049 -0.081 12.807
0.048 -0.062 12.666 -0.012 0.049 -15.567 0.016 -0.065
0.028 -0.035 -0.012 12.669 -0.081 0.016 -15.570 0.109
-0.001 0.002 0.049 -0.081 12.807 -0.065 0.109 -15.756
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.134 0.075 -0.005 0.054 0.030 -0.002
0.574 0.140 0.125 0.071 -0.004 0.025 0.014 -0.001
0.134 0.125 2.254 -0.024 0.072 0.274 -0.014 0.050
0.075 0.071 -0.024 2.285 -0.114 -0.014 0.282 -0.082
-0.005 -0.004 0.072 -0.114 2.478 0.050 -0.082 0.421
0.054 0.025 0.274 -0.014 0.050 0.037 -0.004 0.014
0.030 0.014 -0.014 0.282 -0.082 -0.004 0.041 -0.023
-0.002 -0.001 0.050 -0.082 0.421 0.014 -0.023 0.080
------------------------ 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 253.80582 1255.92702 -431.46986 -68.40382 -76.94009 -690.58193
Hartree 923.60144 1696.13073 425.10981 -50.71533 -49.15509 -448.77542
E(xc) -204.56478 -203.94617 -204.99444 0.02710 -0.09735 -0.60112
Local -1754.23569 -3507.47432 -587.36439 120.01016 122.14387 1116.17680
n-local 15.01514 13.74249 15.77407 -0.43501 0.05288 0.85957
augment 7.53254 6.95856 8.03824 0.04952 0.10342 0.73800
Kinetic 748.44993 728.51112 764.66184 -0.55315 4.06407 22.15301
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8625332 -2.6174930 -2.7116807 -0.0205193 0.1717173 -0.0310849
in kB -4.5862858 -4.1936880 -4.3445933 -0.0328756 0.2751215 -0.0498035
external PRESSURE = -4.3748557 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.182E+03 0.634E+02 0.337E+02 -.198E+03 -.723E+02 -.495E+00 0.158E+02 0.900E+01 0.801E-04 -.477E-03 -.342E-03
-.163E+03 -.519E+02 0.109E+03 0.174E+03 0.554E+02 -.117E+03 -.105E+02 -.342E+01 0.815E+01 0.282E-03 0.926E-04 -.346E-03
0.931E+02 0.544E+02 -.185E+03 -.928E+02 -.601E+02 0.204E+03 -.243E+00 0.552E+01 -.191E+02 -.132E-03 -.907E-04 0.216E-03
0.111E+03 -.146E+03 0.505E+02 -.126E+03 0.154E+03 -.623E+02 0.154E+02 -.791E+01 0.119E+02 0.150E-03 0.285E-03 -.246E-04
0.110E+03 0.138E+03 -.193E+02 -.113E+03 -.141E+03 0.192E+02 0.252E+01 0.269E+01 0.999E-01 0.343E-03 -.400E-03 -.356E-03
-.163E+03 0.842E+02 0.396E+02 0.167E+03 -.859E+02 -.399E+02 -.351E+01 0.170E+01 0.301E+00 -.491E-03 0.710E-03 -.139E-03
0.101E+03 -.960E+02 -.131E+03 -.102E+03 0.979E+02 0.133E+03 0.121E+01 -.177E+01 -.249E+01 -.436E-04 0.405E-03 0.222E-03
-.684E+02 -.152E+03 0.754E+02 0.693E+02 0.156E+03 -.763E+02 -.852E+00 -.337E+01 0.948E+00 0.535E-03 -.700E-03 -.199E-03
0.879E+01 0.397E+02 -.330E+02 -.875E+01 -.421E+02 0.351E+02 -.303E-01 0.245E+01 -.208E+01 -.276E-05 -.758E-04 0.328E-05
0.439E+02 0.170E+02 0.280E+02 -.462E+02 -.172E+02 -.301E+02 0.235E+01 0.228E+00 0.209E+01 0.123E-04 -.311E-04 -.126E-04
-.286E+02 0.237E+02 0.418E+02 0.298E+02 -.250E+02 -.448E+02 -.112E+01 0.125E+01 0.279E+01 -.263E-04 0.194E-04 -.311E-04
-.439E+02 0.133E+02 -.288E+02 0.461E+02 -.136E+02 0.313E+02 -.210E+01 0.360E+00 -.238E+01 -.136E-04 0.384E-04 0.714E-05
0.497E+02 -.177E+02 -.121E+02 -.529E+02 0.184E+02 0.121E+02 0.312E+01 -.734E+00 0.183E-01 -.124E-04 0.242E-04 0.635E-04
-.100E+02 -.251E+02 -.483E+02 0.115E+02 0.264E+02 0.509E+02 -.152E+01 -.125E+01 -.251E+01 0.233E-05 0.613E-04 0.625E-04
0.953E+00 -.142E+02 0.128E+02 0.111E+01 0.184E+02 -.143E+02 -.210E+01 -.424E+01 0.156E+01 0.379E-04 -.172E-04 0.293E-04
0.242E+01 -.271E+02 0.477E+02 -.311E+01 0.283E+02 -.508E+02 0.702E+00 -.121E+01 0.294E+01 0.434E-04 0.168E-06 -.312E-04
-.340E+02 -.378E+02 -.159E+02 0.359E+02 0.397E+02 0.176E+02 -.186E+01 -.197E+01 -.165E+01 -.274E-04 -.130E-04 -.268E-04
0.207E+02 0.747E+01 -.218E+01 -.228E+02 -.117E+02 0.369E+01 0.212E+01 0.428E+01 -.155E+01 0.684E-04 0.404E-04 0.177E-04
-----------------------------------------------------------------------------------------------
-.306E+01 -.844E+01 -.810E+01 -.711E-13 0.266E-13 -.289E-13 0.305E+01 0.842E+01 0.810E+01 0.805E-03 -.129E-03 -.886E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74251 2.14399 4.93517 -0.043226 0.096956 0.042323
5.85890 4.53613 4.28586 -0.052322 0.057412 -0.006887
3.15993 3.53050 6.67906 0.073239 -0.167634 -0.103447
3.62992 5.76373 5.21244 -0.120244 -0.102540 0.147521
3.33642 2.15417 5.78798 -0.053591 -0.004000 0.017365
6.12472 2.93936 4.53444 -0.092684 -0.012073 0.032525
2.97361 5.15797 6.60031 0.046697 0.162081 -0.064373
5.06658 5.96384 4.43978 0.115570 0.006522 0.044377
3.35057 1.01939 6.74636 0.006381 0.020385 -0.014920
2.22084 2.04962 4.80351 0.013645 -0.007064 0.043844
6.63323 2.36833 3.27201 0.036116 -0.098121 -0.135521
7.09884 2.77716 5.64056 0.083478 0.026686 0.086501
1.52839 5.49741 6.59110 -0.025380 0.002912 -0.016832
3.67985 5.74172 7.76930 0.003329 0.015722 0.065068
3.16175 9.16504 4.72962 -0.041159 -0.089369 0.012682
4.75371 6.50750 3.10134 0.010738 0.002229 -0.132322
5.93700 6.88682 5.21800 -0.000266 0.008500 0.028399
2.84410 8.52252 4.96376 0.039681 0.081394 -0.046302
-----------------------------------------------------------------------------------
total drift: -0.007364 -0.017554 0.002206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3424613948 eV
energy without entropy= -91.3566638331 energy(sigma->0) = -91.34719554
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.214
2 1.233 2.983 0.004 4.220
3 1.237 2.972 0.005 4.214
4 1.238 2.969 0.005 4.212
5 0.672 0.952 0.303 1.928
6 0.672 0.959 0.311 1.941
7 0.674 0.959 0.305 1.938
8 0.673 0.959 0.309 1.940
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.660
User time (sec): 157.804
System time (sec): 0.856
Elapsed time (sec): 158.728
Maximum memory used (kb): 888500.
Average memory used (kb): N/A
Minor page faults: 168179
Major page faults: 0
Voluntary context switches: 3499