iterations/neb0_image06_iter145_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 03:14:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.232 0.484- 6 1.64 5 1.65
2 0.575 0.477 0.435- 6 1.61 8 1.62
3 0.310 0.352 0.667- 7 1.64 5 1.64
4 0.333 0.569 0.511- 7 1.68 8 1.70
5 0.332 0.222 0.569- 10 1.49 9 1.49 3 1.64 1 1.65
6 0.606 0.320 0.450- 12 1.47 11 1.47 2 1.61 1 1.64
7 0.284 0.514 0.662- 14 1.49 13 1.50 3 1.64 4 1.68
8 0.485 0.611 0.447- 16 1.48 17 1.52 2 1.62 4 1.70
9 0.333 0.106 0.662- 5 1.49
10 0.221 0.217 0.470- 5 1.49
11 0.660 0.274 0.322- 6 1.47
12 0.703 0.309 0.560- 6 1.47
13 0.139 0.537 0.695- 7 1.50
14 0.370 0.588 0.758- 7 1.49
15 0.395 0.812 0.498- 18 0.77
16 0.475 0.665 0.309- 8 1.48
17 0.586 0.697 0.521- 8 1.52
18 0.332 0.770 0.512- 15 0.77
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)
0.472382410 0.231664920 0.483632400
0.575454600 0.477319250 0.435067940
0.309562750 0.351875960 0.666900300
0.333062400 0.569385060 0.511330720
0.331843070 0.222305820 0.568693040
0.606306980 0.320251570 0.450186720
0.283705900 0.513586350 0.661607500
0.484593680 0.611410780 0.446994140
0.332535780 0.106173150 0.661764830
0.220686640 0.216713020 0.469927470
0.660132470 0.273581770 0.321829310
0.703370610 0.309042260 0.559527060
0.138806500 0.537266880 0.694533370
0.370409800 0.587868060 0.757960910
0.394658190 0.812199350 0.498487380
0.474994990 0.664744540 0.309130780
0.585530570 0.697140020 0.521191410
0.332048660 0.769989080 0.512292720
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)
0.47238241 0.23166492 0.48363240
0.57545460 0.47731925 0.43506794
0.30956275 0.35187596 0.66690030
0.33306240 0.56938506 0.51133072
0.33184307 0.22230582 0.56869304
0.60630698 0.32025157 0.45018672
0.28370590 0.51358635 0.66160750
0.48459368 0.61141078 0.44699414
0.33253578 0.10617315 0.66176483
0.22068664 0.21671302 0.46992747
0.66013247 0.27358177 0.32182931
0.70337061 0.30904226 0.55952706
0.13880650 0.53726688 0.69453337
0.37040980 0.58786806 0.75796091
0.39465819 0.81219935 0.49848738
0.47499499 0.66474454 0.30913078
0.58553057 0.69714002 0.52119141
0.33204866 0.76998908 0.51229272
position of ions in cartesian coordinates (Angst):
4.72382410 2.31664920 4.83632400
5.75454600 4.77319250 4.35067940
3.09562750 3.51875960 6.66900300
3.33062400 5.69385060 5.11330720
3.31843070 2.22305820 5.68693040
6.06306980 3.20251570 4.50186720
2.83705900 5.13586350 6.61607500
4.84593680 6.11410780 4.46994140
3.32535780 1.06173150 6.61764830
2.20686640 2.16713020 4.69927470
6.60132470 2.73581770 3.21829310
7.03370610 3.09042260 5.59527060
1.38806500 5.37266880 6.94533370
3.70409800 5.87868060 7.57960910
3.94658190 8.12199350 4.98487380
4.74994990 6.64744540 3.09130780
5.85530570 6.97140020 5.21191410
3.32048660 7.69989080 5.12292720
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1348
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3721130E+03 (-0.1435116E+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 = 1142.27980566
-Hartree energ DENC = -2932.12074951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54002862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01867379
eigenvalues EBANDS = -271.29220303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.11302593 eV
energy without entropy = 372.13169972 energy(sigma->0) = 372.11925053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3683627E+03 (-0.3563498E+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 = 1142.27980566
-Hartree energ DENC = -2932.12074951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54002862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00376421
eigenvalues EBANDS = -639.67736218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75030479 eV
energy without entropy = 3.74654058 energy(sigma->0) = 3.74905005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9969718E+02 (-0.9936747E+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 = 1142.27980566
-Hartree energ DENC = -2932.12074951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54002862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01853867
eigenvalues EBANDS = -739.38931755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.94687612 eV
energy without entropy = -95.96541479 energy(sigma->0) = -95.95305568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4440824E+01 (-0.4428444E+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 = 1142.27980566
-Hartree energ DENC = -2932.12074951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54002862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02545148
eigenvalues EBANDS = -743.83705468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38770044 eV
energy without entropy = -100.41315192 energy(sigma->0) = -100.39618427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8758840E-01 (-0.8754699E-01)
number of electron 50.0000022 magnetization
augmentation part 2.6927327 magnetization
Broyden mixing:
rms(total) = 0.22661E+01 rms(broyden)= 0.22652E+01
rms(prec ) = 0.27656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -2932.12074951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54002862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02512396
eigenvalues EBANDS = -743.92431556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.47528884 eV
energy without entropy = -100.50041280 energy(sigma->0) = -100.48366349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8565388E+01 (-0.3049330E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1271855 magnetization
Broyden mixing:
rms(total) = 0.11893E+01 rms(broyden)= 0.11889E+01
rms(prec ) = 0.13200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3033.53841869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26277974
PAW double counting = 3155.63096381 -3094.00660816
entropy T*S EENTRO = 0.01747883
eigenvalues EBANDS = -639.19105293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.90990054 eV
energy without entropy = -91.92737937 energy(sigma->0) = -91.91572681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8387547E+00 (-0.1716641E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0377207 magnetization
Broyden mixing:
rms(total) = 0.48157E+00 rms(broyden)= 0.48150E+00
rms(prec ) = 0.58641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
1.1171 1.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3060.31591980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39188078
PAW double counting = 4878.09504678 -4816.59595785
entropy T*S EENTRO = 0.01366569
eigenvalues EBANDS = -613.57481833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07114587 eV
energy without entropy = -91.08481156 energy(sigma->0) = -91.07570110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3780366E+00 (-0.5541084E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0591784 magnetization
Broyden mixing:
rms(total) = 0.16745E+00 rms(broyden)= 0.16743E+00
rms(prec ) = 0.22779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.1800 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3075.86240726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64004854
PAW double counting = 5631.40476197 -5569.90792438
entropy T*S EENTRO = 0.01222497
eigenvalues EBANDS = -598.89476996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69310927 eV
energy without entropy = -90.70533424 energy(sigma->0) = -90.69718426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8778344E-01 (-0.1298400E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0605900 magnetization
Broyden mixing:
rms(total) = 0.42715E-01 rms(broyden)= 0.42691E-01
rms(prec ) = 0.86748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
2.3803 1.0947 1.0947 1.5180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3092.07080347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64480553
PAW double counting = 5928.76530096 -5867.32416819
entropy T*S EENTRO = 0.01193104
eigenvalues EBANDS = -583.54734855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60532583 eV
energy without entropy = -90.61725686 energy(sigma->0) = -90.60930284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9737768E-02 (-0.3355737E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0524313 magnetization
Broyden mixing:
rms(total) = 0.28016E-01 rms(broyden)= 0.28006E-01
rms(prec ) = 0.54092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
2.4915 2.4915 0.9431 1.1429 1.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3100.78019072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99022612
PAW double counting = 5949.29518215 -5887.86480707
entropy T*S EENTRO = 0.01187381
eigenvalues EBANDS = -575.16282921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59558806 eV
energy without entropy = -90.60746187 energy(sigma->0) = -90.59954600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3816360E-02 (-0.8574521E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0572364 magnetization
Broyden mixing:
rms(total) = 0.13964E-01 rms(broyden)= 0.13957E-01
rms(prec ) = 0.29973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
2.6151 2.1923 0.9730 1.3350 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3103.77178743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97336428
PAW double counting = 5872.51144812 -5811.04205766
entropy T*S EENTRO = 0.01184354
eigenvalues EBANDS = -572.19717213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59940442 eV
energy without entropy = -90.61124796 energy(sigma->0) = -90.60335227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2575055E-02 (-0.1717467E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0561906 magnetization
Broyden mixing:
rms(total) = 0.83415E-02 rms(broyden)= 0.83404E-02
rms(prec ) = 0.19904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
3.3782 2.4632 2.0044 1.1250 1.1250 0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3105.98569492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04946178
PAW double counting = 5889.97620045 -5828.50637405
entropy T*S EENTRO = 0.01181810
eigenvalues EBANDS = -570.06234769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60197948 eV
energy without entropy = -90.61379758 energy(sigma->0) = -90.60591884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4049773E-02 (-0.1691405E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0567474 magnetization
Broyden mixing:
rms(total) = 0.68274E-02 rms(broyden)= 0.68255E-02
rms(prec ) = 0.11832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
3.4828 2.5148 2.1215 0.9288 1.1194 1.1194 1.2031 1.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3107.89529457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06331607
PAW double counting = 5882.13831147 -5820.65937004
entropy T*S EENTRO = 0.01180554
eigenvalues EBANDS = -568.17975458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60602925 eV
energy without entropy = -90.61783479 energy(sigma->0) = -90.60996443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3340911E-02 (-0.1250735E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0552629 magnetization
Broyden mixing:
rms(total) = 0.43970E-02 rms(broyden)= 0.43927E-02
rms(prec ) = 0.74415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
5.0006 2.6414 2.2876 1.1145 1.1145 1.1472 1.1472 1.0823 0.8360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3108.72055942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07810235
PAW double counting = 5888.23960758 -5826.76529454
entropy T*S EENTRO = 0.01182061
eigenvalues EBANDS = -567.36800359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60937016 eV
energy without entropy = -90.62119077 energy(sigma->0) = -90.61331036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1659702E-02 (-0.2893799E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0549936 magnetization
Broyden mixing:
rms(total) = 0.41401E-02 rms(broyden)= 0.41396E-02
rms(prec ) = 0.59575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8424
5.6120 2.7142 2.3580 1.6690 1.0955 1.0955 0.9429 0.9429 0.9973 0.9973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3109.00907242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07976156
PAW double counting = 5890.50958475 -5829.03538116
entropy T*S EENTRO = 0.01181931
eigenvalues EBANDS = -567.08269875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61102986 eV
energy without entropy = -90.62284917 energy(sigma->0) = -90.61496963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1420880E-02 (-0.4058434E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0554067 magnetization
Broyden mixing:
rms(total) = 0.20531E-02 rms(broyden)= 0.20505E-02
rms(prec ) = 0.31341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
6.6601 3.0724 2.5919 1.9389 1.1538 1.1538 1.1905 0.9687 0.8862 1.0066
1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3109.00741431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07416910
PAW double counting = 5889.15813131 -5827.68333344
entropy T*S EENTRO = 0.01181671
eigenvalues EBANDS = -567.08077699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61245074 eV
energy without entropy = -90.62426746 energy(sigma->0) = -90.61638965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8501396E-03 (-0.1344470E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0559548 magnetization
Broyden mixing:
rms(total) = 0.13702E-02 rms(broyden)= 0.13693E-02
rms(prec ) = 0.18259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
6.9848 3.2768 2.4404 2.1855 1.1453 1.1453 1.2638 1.1274 1.0477 0.9018
0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3108.92690648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06734008
PAW double counting = 5887.69605993 -5826.22037448
entropy T*S EENTRO = 0.01182149
eigenvalues EBANDS = -567.15619828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61330088 eV
energy without entropy = -90.62512237 energy(sigma->0) = -90.61724138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.2501156E-03 (-0.2521486E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0559380 magnetization
Broyden mixing:
rms(total) = 0.80264E-03 rms(broyden)= 0.80251E-03
rms(prec ) = 0.10821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
7.3312 3.7788 2.5305 2.5305 1.6533 1.0065 1.0065 1.1591 1.1591 1.0556
1.0556 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3108.89917289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06562454
PAW double counting = 5887.38967837 -5825.91394413
entropy T*S EENTRO = 0.01182139
eigenvalues EBANDS = -567.18251513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61355100 eV
energy without entropy = -90.62537239 energy(sigma->0) = -90.61749146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1590648E-03 (-0.1845223E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0557624 magnetization
Broyden mixing:
rms(total) = 0.25598E-03 rms(broyden)= 0.25567E-03
rms(prec ) = 0.39078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9873
7.5228 4.1079 2.5931 2.4197 1.8128 1.0109 1.0109 1.0846 0.8962 0.9646
1.0892 1.0892 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3108.90600852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06643047
PAW double counting = 5888.16825846 -5826.69275264
entropy T*S EENTRO = 0.01182204
eigenvalues EBANDS = -567.17641673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61371006 eV
energy without entropy = -90.62553210 energy(sigma->0) = -90.61765074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3377897E-04 (-0.3746403E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0557108 magnetization
Broyden mixing:
rms(total) = 0.15240E-03 rms(broyden)= 0.15229E-03
rms(prec ) = 0.24037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0439
7.7683 4.6448 2.5980 2.5980 1.9467 1.6596 0.9996 0.9996 1.1961 1.1961
0.9297 1.0493 1.0493 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3108.91033290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06692112
PAW double counting = 5888.45970522 -5826.98424627
entropy T*S EENTRO = 0.01182255
eigenvalues EBANDS = -567.17257041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61374384 eV
energy without entropy = -90.62556639 energy(sigma->0) = -90.61768469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3059638E-04 (-0.3903595E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0557174 magnetization
Broyden mixing:
rms(total) = 0.11545E-03 rms(broyden)= 0.11538E-03
rms(prec ) = 0.15894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
7.8861 4.7805 2.8180 2.6043 1.9268 1.9268 1.1886 1.1886 0.9918 0.9918
1.1562 1.1562 1.0330 1.0330 0.9135 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3108.90489295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06670609
PAW double counting = 5888.16409095 -5826.68858543
entropy T*S EENTRO = 0.01182295
eigenvalues EBANDS = -567.17787290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61377444 eV
energy without entropy = -90.62559739 energy(sigma->0) = -90.61771542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.5899950E-05 (-0.1182870E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0557174 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27980566
-Hartree energ DENC = -3108.91021370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06693736
PAW double counting = 5888.19509492 -5826.71962468
entropy T*S EENTRO = 0.01182250
eigenvalues EBANDS = -567.17275360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61378034 eV
energy without entropy = -90.62560284 energy(sigma->0) = -90.61772117
--------------------------------------------------------------------------------------------------------
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 -79.6947 2 -79.6087 3 -79.7912 4 -79.7078 5 -93.1524
6 -92.9067 7 -93.3309 8 -93.2312 9 -39.6776 10 -39.6512
11 -39.5708 12 -39.5620 13 -39.9075 14 -39.7452 15 -40.7883
16 -39.6943 17 -39.4470 18 -40.9859
E-fermi : -5.5693 XC(G=0): -2.5604 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3447 2.00000
2 -23.8695 2.00000
3 -23.7238 2.00000
4 -23.2356 2.00000
5 -14.2646 2.00000
6 -13.2010 2.00000
7 -12.9238 2.00000
8 -11.1814 2.00000
9 -10.8046 2.00000
10 -9.7549 2.00000
11 -9.6234 2.00000
12 -9.3171 2.00000
13 -9.2737 2.00000
14 -8.8152 2.00000
15 -8.6881 2.00000
16 -8.3895 2.00000
17 -8.0867 2.00000
18 -7.6112 2.00000
19 -7.5317 2.00000
20 -7.2016 2.00000
21 -7.0239 2.00000
22 -6.5751 2.00000
23 -6.2654 2.00001
24 -6.1302 2.00053
25 -5.7352 1.99453
26 0.1205 0.00000
27 0.1387 0.00000
28 0.3434 0.00000
29 0.6405 0.00000
30 0.9070 0.00000
31 1.2968 0.00000
32 1.4290 0.00000
33 1.4808 0.00000
34 1.6508 0.00000
35 1.6915 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3450 2.00000
2 -23.8700 2.00000
3 -23.7243 2.00000
4 -23.2361 2.00000
5 -14.2648 2.00000
6 -13.2013 2.00000
7 -12.9243 2.00000
8 -11.1819 2.00000
9 -10.8047 2.00000
10 -9.7533 2.00000
11 -9.6247 2.00000
12 -9.3198 2.00000
13 -9.2743 2.00000
14 -8.8155 2.00000
15 -8.6875 2.00000
16 -8.3897 2.00000
17 -8.0873 2.00000
18 -7.6119 2.00000
19 -7.5333 2.00000
20 -7.2021 2.00000
21 -7.0254 2.00000
22 -6.5762 2.00000
23 -6.2645 2.00001
24 -6.1321 2.00051
25 -5.7378 2.00030
26 0.1163 0.00000
27 0.2912 0.00000
28 0.3846 0.00000
29 0.6923 0.00000
30 0.8335 0.00000
31 1.0831 0.00000
32 1.3243 0.00000
33 1.5302 0.00000
34 1.6081 0.00000
35 1.7387 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3451 2.00000
2 -23.8699 2.00000
3 -23.7242 2.00000
4 -23.2361 2.00000
5 -14.2631 2.00000
6 -13.2027 2.00000
7 -12.9287 2.00000
8 -11.1707 2.00000
9 -10.7919 2.00000
10 -9.8034 2.00000
11 -9.6210 2.00000
12 -9.3220 2.00000
13 -9.2808 2.00000
14 -8.8025 2.00000
15 -8.6782 2.00000
16 -8.3445 2.00000
17 -8.1137 2.00000
18 -7.6090 2.00000
19 -7.5310 2.00000
20 -7.1904 2.00000
21 -7.0232 2.00000
22 -6.6039 2.00000
23 -6.2651 2.00001
24 -6.1324 2.00051
25 -5.7368 1.99813
26 0.1826 0.00000
27 0.2902 0.00000
28 0.3643 0.00000
29 0.5655 0.00000
30 0.9313 0.00000
31 1.1925 0.00000
32 1.3151 0.00000
33 1.5843 0.00000
34 1.6563 0.00000
35 1.7170 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3450 2.00000
2 -23.8701 2.00000
3 -23.7242 2.00000
4 -23.2361 2.00000
5 -14.2648 2.00000
6 -13.2012 2.00000
7 -12.9242 2.00000
8 -11.1819 2.00000
9 -10.8050 2.00000
10 -9.7551 2.00000
11 -9.6242 2.00000
12 -9.3177 2.00000
13 -9.2743 2.00000
14 -8.8151 2.00000
15 -8.6886 2.00000
16 -8.3900 2.00000
17 -8.0874 2.00000
18 -7.6119 2.00000
19 -7.5324 2.00000
20 -7.2024 2.00000
21 -7.0235 2.00000
22 -6.5761 2.00000
23 -6.2673 2.00001
24 -6.1306 2.00053
25 -5.7365 1.99736
26 0.0970 0.00000
27 0.2276 0.00000
28 0.5166 0.00000
29 0.6140 0.00000
30 0.7973 0.00000
31 0.9412 0.00000
32 1.3224 0.00000
33 1.5724 0.00000
34 1.7849 0.00000
35 1.8841 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3450 2.00000
2 -23.8700 2.00000
3 -23.7242 2.00000
4 -23.2362 2.00000
5 -14.2631 2.00000
6 -13.2026 2.00000
7 -12.9288 2.00000
8 -11.1706 2.00000
9 -10.7914 2.00000
10 -9.8013 2.00000
11 -9.6218 2.00000
12 -9.3239 2.00000
13 -9.2813 2.00000
14 -8.8022 2.00000
15 -8.6773 2.00000
16 -8.3439 2.00000
17 -8.1140 2.00000
18 -7.6089 2.00000
19 -7.5318 2.00000
20 -7.1902 2.00000
21 -7.0242 2.00000
22 -6.6040 2.00000
23 -6.2634 2.00001
24 -6.1338 2.00049
25 -5.7388 2.00237
26 0.1865 0.00000
27 0.4024 0.00000
28 0.5082 0.00000
29 0.6069 0.00000
30 0.9152 0.00000
31 0.9966 0.00000
32 1.3170 0.00000
33 1.3961 0.00000
34 1.5625 0.00000
35 1.6378 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3451 2.00000
2 -23.8700 2.00000
3 -23.7242 2.00000
4 -23.2360 2.00000
5 -14.2631 2.00000
6 -13.2027 2.00000
7 -12.9286 2.00000
8 -11.1706 2.00000
9 -10.7918 2.00000
10 -9.8032 2.00000
11 -9.6213 2.00000
12 -9.3219 2.00000
13 -9.2811 2.00000
14 -8.8019 2.00000
15 -8.6783 2.00000
16 -8.3445 2.00000
17 -8.1139 2.00000
18 -7.6089 2.00000
19 -7.5313 2.00000
20 -7.1903 2.00000
21 -7.0224 2.00000
22 -6.6041 2.00000
23 -6.2661 2.00001
24 -6.1320 2.00051
25 -5.7375 1.99967
26 0.1484 0.00000
27 0.3247 0.00000
28 0.4881 0.00000
29 0.6502 0.00000
30 0.9040 0.00000
31 1.1079 0.00000
32 1.2406 0.00000
33 1.4159 0.00000
34 1.6430 0.00000
35 1.6601 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3450 2.00000
2 -23.8700 2.00000
3 -23.7242 2.00000
4 -23.2361 2.00000
5 -14.2648 2.00000
6 -13.2012 2.00000
7 -12.9243 2.00000
8 -11.1818 2.00000
9 -10.8045 2.00000
10 -9.7531 2.00000
11 -9.6249 2.00000
12 -9.3200 2.00000
13 -9.2746 2.00000
14 -8.8148 2.00000
15 -8.6874 2.00000
16 -8.3898 2.00000
17 -8.0876 2.00000
18 -7.6117 2.00000
19 -7.5333 2.00000
20 -7.2021 2.00000
21 -7.0247 2.00000
22 -6.5761 2.00000
23 -6.2654 2.00001
24 -6.1318 2.00051
25 -5.7382 2.00111
26 0.0875 0.00000
27 0.2813 0.00000
28 0.5436 0.00000
29 0.8262 0.00000
30 0.8797 0.00000
31 0.9718 0.00000
32 1.2213 0.00000
33 1.3641 0.00000
34 1.5169 0.00000
35 1.7173 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3446 2.00000
2 -23.8696 2.00000
3 -23.7238 2.00000
4 -23.2358 2.00000
5 -14.2630 2.00000
6 -13.2024 2.00000
7 -12.9286 2.00000
8 -11.1702 2.00000
9 -10.7910 2.00000
10 -9.8010 2.00000
11 -9.6217 2.00000
12 -9.3236 2.00000
13 -9.2812 2.00000
14 -8.8012 2.00000
15 -8.6769 2.00000
16 -8.3437 2.00000
17 -8.1137 2.00000
18 -7.6082 2.00000
19 -7.5312 2.00000
20 -7.1895 2.00000
21 -7.0230 2.00000
22 -6.6032 2.00000
23 -6.2637 2.00001
24 -6.1330 2.00050
25 -5.7388 2.00237
26 0.1437 0.00000
27 0.3841 0.00000
28 0.6193 0.00000
29 0.7036 0.00000
30 1.0093 0.00000
31 1.0981 0.00000
32 1.2125 0.00000
33 1.3471 0.00000
34 1.5026 0.00000
35 1.6443 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.037 -0.026 0.003 0.047 0.032 -0.003
-16.763 20.569 0.048 0.032 -0.003 -0.060 -0.041 0.004
-0.037 0.048 -10.252 0.012 -0.044 12.665 -0.016 0.059
-0.026 0.032 0.012 -10.248 0.057 -0.016 12.659 -0.076
0.003 -0.003 -0.044 0.057 -10.349 0.059 -0.076 12.794
0.047 -0.060 12.665 -0.016 0.059 -15.564 0.021 -0.080
0.032 -0.041 -0.016 12.659 -0.076 0.021 -15.556 0.102
-0.003 0.004 0.059 -0.076 12.794 -0.080 0.102 -15.738
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.133 0.084 -0.008 0.054 0.034 -0.004
0.575 0.140 0.122 0.082 -0.010 0.024 0.016 -0.002
0.133 0.122 2.269 -0.028 0.090 0.282 -0.017 0.061
0.084 0.082 -0.028 2.281 -0.107 -0.017 0.281 -0.077
-0.008 -0.010 0.090 -0.107 2.473 0.061 -0.077 0.417
0.054 0.024 0.282 -0.017 0.061 0.039 -0.005 0.017
0.034 0.016 -0.017 0.281 -0.077 -0.005 0.040 -0.022
-0.004 -0.002 0.061 -0.077 0.417 0.017 -0.022 0.079
------------------------ 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 309.08574 1248.06241 -414.87049 -72.31191 -88.80696 -671.69173
Hartree 971.23702 1685.86909 451.80282 -52.85307 -65.78138 -440.98966
E(xc) -204.53408 -204.03381 -205.14854 -0.02821 -0.02838 -0.57947
Local -1853.80310 -3492.74799 -630.84195 125.19087 152.87631 1092.29799
n-local 15.24939 14.58785 15.18156 0.50404 -0.17423 -0.11039
augment 7.29293 6.99557 8.01655 -0.06487 0.05373 0.71931
Kinetic 742.38486 736.67689 765.11999 -3.45680 2.46723 22.18480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5541815 2.9430723 -3.2069970 -3.0199550 0.6063187 1.8308522
in kB -8.8987837 4.7153237 -5.1381779 -4.8385035 0.9714300 2.9333498
external PRESSURE = -3.1072126 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
-----------------------------------------------------------------------------------------------
-.399E+02 0.190E+03 0.749E+02 0.409E+02 -.205E+03 -.853E+02 -.128E+01 0.152E+02 0.106E+02 0.725E-04 -.547E-03 -.215E-03
-.172E+03 -.640E+02 0.939E+02 0.185E+03 0.706E+02 -.994E+02 -.130E+02 -.668E+01 0.528E+01 0.166E-03 0.193E-03 -.205E-03
0.874E+02 0.696E+02 -.196E+03 -.869E+02 -.767E+02 0.216E+03 -.480E+00 0.730E+01 -.197E+02 -.101E-03 -.130E-03 0.657E-03
0.145E+03 -.113E+03 0.761E+02 -.162E+03 0.115E+03 -.922E+02 0.174E+02 -.217E+01 0.162E+02 0.135E-03 0.189E-03 0.119E-03
0.104E+03 0.153E+03 -.767E+01 -.106E+03 -.155E+03 0.774E+01 0.289E+01 0.195E+01 -.139E+00 0.381E-04 0.413E-03 0.427E-03
-.168E+03 0.856E+02 0.420E+02 0.171E+03 -.856E+02 -.424E+02 -.352E+01 -.555E+00 0.386E+00 -.939E-04 -.155E-03 -.338E-04
0.102E+03 -.948E+02 -.138E+03 -.102E+03 0.964E+02 0.141E+03 -.181E-01 -.126E+01 -.322E+01 -.889E-05 -.837E-03 0.628E-03
-.443E+02 -.160E+03 0.629E+02 0.502E+02 0.161E+03 -.661E+02 -.578E+01 -.117E+01 0.342E+01 0.452E-03 0.272E-03 -.204E-03
0.849E+01 0.419E+02 -.300E+02 -.840E+01 -.444E+02 0.318E+02 0.689E-02 0.246E+01 -.203E+01 -.323E-05 -.263E-04 0.381E-04
0.436E+02 0.189E+02 0.296E+02 -.460E+02 -.190E+02 -.317E+02 0.236E+01 0.112E+00 0.211E+01 -.216E-04 -.941E-05 -.465E-06
-.302E+02 0.211E+02 0.434E+02 0.315E+02 -.223E+02 -.466E+02 -.120E+01 0.101E+01 0.289E+01 0.310E-04 -.423E-04 -.686E-04
-.452E+02 0.123E+02 -.293E+02 0.477E+02 -.127E+02 0.321E+02 -.218E+01 0.202E+00 -.244E+01 0.361E-04 -.753E-05 0.291E-04
0.473E+02 -.148E+02 -.211E+02 -.500E+02 0.153E+02 0.214E+02 0.298E+01 -.454E+00 -.756E+00 -.925E-05 -.368E-04 0.682E-04
-.135E+02 -.280E+02 -.465E+02 0.152E+02 0.294E+02 0.487E+02 -.182E+01 -.160E+01 -.200E+01 0.963E-05 0.517E-05 0.803E-04
-.112E+02 -.379E+02 0.437E+01 0.146E+02 0.411E+02 -.505E+01 -.386E+01 -.284E+01 0.795E+00 0.432E-04 0.789E-04 -.331E-05
-.192E+01 -.275E+02 0.489E+02 0.135E+01 0.287E+02 -.519E+02 0.804E-01 -.114E+01 0.302E+01 0.461E-04 0.697E-04 -.580E-04
-.362E+02 -.370E+02 -.162E+02 0.375E+02 0.386E+02 0.177E+02 -.213E+01 -.160E+01 -.136E+01 -.168E-04 0.540E-04 -.199E-04
0.294E+02 -.268E+02 -.302E+01 -.332E+02 0.249E+02 0.379E+01 0.412E+01 0.262E+01 -.938E+00 0.389E-04 0.119E-03 0.147E-04
-----------------------------------------------------------------------------------------------
0.548E+01 -.114E+02 -.122E+02 0.924E-13 -.171E-12 0.178E-13 -.548E+01 0.114E+02 0.121E+02 0.815E-03 -.395E-03 0.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72382 2.31665 4.83632 -0.267530 -0.114640 0.216759
5.75455 4.77319 4.35068 -0.197063 -0.053246 -0.174427
3.09563 3.51876 6.66900 0.038331 0.215216 0.230317
3.33062 5.69385 5.11331 0.522787 -0.230565 0.104301
3.31843 2.22306 5.68693 0.014679 -0.188015 -0.066298
6.06307 3.20252 4.50187 0.126053 -0.503835 -0.047448
2.83706 5.13586 6.61608 0.316821 0.293221 -0.290701
4.84594 6.11411 4.46994 0.148451 0.165909 0.206015
3.32536 1.06173 6.61765 0.097627 -0.075775 -0.171523
2.20687 2.16713 4.69927 -0.007084 -0.067088 -0.007074
6.60132 2.73582 3.21829 0.129010 -0.234724 -0.260106
7.03371 3.09042 5.59527 0.276093 -0.219976 0.330065
1.38807 5.37267 6.94533 0.268042 0.070055 -0.386312
3.70410 5.87868 7.57961 -0.056325 -0.218457 0.149323
3.94658 8.12199 4.98487 -0.441068 0.366009 0.116696
4.74995 6.64745 3.09131 -0.493659 0.075725 0.008471
5.85531 6.97140 5.21191 -0.795166 0.008556 0.210016
3.32049 7.69989 5.12293 0.320002 0.711629 -0.168073
-----------------------------------------------------------------------------------
total drift: -0.000823 -0.017395 -0.015633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6137803370 eV
energy without entropy= -90.6256028415 energy(sigma->0) = -90.61772117
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.215
2 1.236 3.002 0.005 4.243
3 1.238 2.975 0.005 4.218
4 1.241 2.937 0.005 4.183
5 0.673 0.956 0.306 1.935
6 0.676 0.985 0.330 1.991
7 0.672 0.945 0.292 1.908
8 0.670 0.933 0.295 1.899
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.155 0.001 0.000 0.156
12 0.156 0.001 0.000 0.156
13 0.149 0.001 0.000 0.150
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.152 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 159.322
User time (sec): 158.475
System time (sec): 0.848
Elapsed time (sec): 159.479
Maximum memory used (kb): 894420.
Average memory used (kb): N/A
Minor page faults: 160140
Major page faults: 0
Voluntary context switches: 2926