./iterations/neb0_image03_iter27_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:43:26
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 0.470 0.232 0.480- 5 1.64 6 1.65
2 0.537 0.478 0.384- 6 1.65 8 1.66
3 0.333 0.376 0.659- 5 1.63 7 1.65
4 0.311 0.631 0.585- 18 0.92 7 1.69
5 0.332 0.241 0.568- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.594 0.331 0.434- 11 1.51 12 1.51 1 1.65 2 1.65
7 0.274 0.522 0.709- 13 1.47 14 1.47 3 1.65 4 1.69
8 0.522 0.643 0.390- 17 1.47 15 1.47 16 1.49 2 1.66
9 0.326 0.119 0.655- 5 1.50
10 0.215 0.242 0.475- 5 1.49
11 0.666 0.249 0.329- 6 1.51
12 0.689 0.338 0.551- 6 1.51
13 0.128 0.509 0.719- 7 1.47
14 0.341 0.552 0.837- 7 1.47
15 0.390 0.707 0.378- 8 1.47
16 0.591 0.696 0.269- 8 1.49
17 0.575 0.682 0.521- 8 1.47
18 0.317 0.723 0.588- 4 0.92
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)
0.470027450 0.232458480 0.479676520
0.536969850 0.477872510 0.384414460
0.332785170 0.376151540 0.659298150
0.311424950 0.631176090 0.585417560
0.331828450 0.240781650 0.567979010
0.594203610 0.330831820 0.433611590
0.273879010 0.522086040 0.709378510
0.521892660 0.643185760 0.389551000
0.326435970 0.119277440 0.655250060
0.215126810 0.242027200 0.475336720
0.665587420 0.248754290 0.329165450
0.688855160 0.337569820 0.551050030
0.128088690 0.509498360 0.719237360
0.340966660 0.552049960 0.836677250
0.389683380 0.707156770 0.377506180
0.590607050 0.696475610 0.269114520
0.574676840 0.681943260 0.520628150
0.317046970 0.723221380 0.587765460
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)
0.47002745 0.23245848 0.47967652
0.53696985 0.47787251 0.38441446
0.33278517 0.37615154 0.65929815
0.31142495 0.63117609 0.58541756
0.33182845 0.24078165 0.56797901
0.59420361 0.33083182 0.43361159
0.27387901 0.52208604 0.70937851
0.52189266 0.64318576 0.38955100
0.32643597 0.11927744 0.65525006
0.21512681 0.24202720 0.47533672
0.66558742 0.24875429 0.32916545
0.68885516 0.33756982 0.55105003
0.12808869 0.50949836 0.71923736
0.34096666 0.55204996 0.83667725
0.38968338 0.70715677 0.37750618
0.59060705 0.69647561 0.26911452
0.57467684 0.68194326 0.52062815
0.31704697 0.72322138 0.58776546
position of ions in cartesian coordinates (Angst):
4.70027450 2.32458480 4.79676520
5.36969850 4.77872510 3.84414460
3.32785170 3.76151540 6.59298150
3.11424950 6.31176090 5.85417560
3.31828450 2.40781650 5.67979010
5.94203610 3.30831820 4.33611590
2.73879010 5.22086040 7.09378510
5.21892660 6.43185760 3.89551000
3.26435970 1.19277440 6.55250060
2.15126810 2.42027200 4.75336720
6.65587420 2.48754290 3.29165450
6.88855160 3.37569820 5.51050030
1.28088690 5.09498360 7.19237360
3.40966660 5.52049960 8.36677250
3.89683380 7.07156770 3.77506180
5.90607050 6.96475610 2.69114520
5.74676840 6.81943260 5.20628150
3.17046970 7.23221380 5.87765460
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
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 : 632
total energy-change (2. order) : 0.3673358E+03 (-0.1432290E+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 = 966.13736929
-Hartree energ DENC = -2759.92041300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00908934
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00991991
eigenvalues EBANDS = -271.60511988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.33582384 eV
energy without entropy = 367.34574375 energy(sigma->0) = 367.33913047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3632961E+03 (-0.3501768E+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 = 966.13736929
-Hartree energ DENC = -2759.92041300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00908934
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145269
eigenvalues EBANDS = -634.91258383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.03973249 eV
energy without entropy = 4.03827980 energy(sigma->0) = 4.03924826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9940419E+02 (-0.9907433E+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 = 966.13736929
-Hartree energ DENC = -2759.92041300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00908934
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01480633
eigenvalues EBANDS = -734.33013034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36446038 eV
energy without entropy = -95.37926671 energy(sigma->0) = -95.36939582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4469255E+01 (-0.4457465E+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 = 966.13736929
-Hartree energ DENC = -2759.92041300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00908934
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01774320
eigenvalues EBANDS = -738.80232226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83371544 eV
energy without entropy = -99.85145864 energy(sigma->0) = -99.83962984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8450879E-01 (-0.8446082E-01)
number of electron 50.0000059 magnetization
augmentation part 2.6899344 magnetization
Broyden mixing:
rms(total) = 0.22160E+01 rms(broyden)= 0.22148E+01
rms(prec ) = 0.27336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2759.92041300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00908934
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01742114
eigenvalues EBANDS = -738.88650899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.91822423 eV
energy without entropy = -99.93564537 energy(sigma->0) = -99.92403127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8708063E+01 (-0.3100035E+01)
number of electron 50.0000051 magnetization
augmentation part 2.1265417 magnetization
Broyden mixing:
rms(total) = 0.11589E+01 rms(broyden)= 0.11586E+01
rms(prec ) = 0.12959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2863.42061654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74796381
PAW double counting = 3077.36050495 -3015.78658798
entropy T*S EENTRO = 0.02279983
eigenvalues EBANDS = -631.90674599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21016144 eV
energy without entropy = -91.23296127 energy(sigma->0) = -91.21776139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8391882E+00 (-0.1854190E+00)
number of electron 50.0000051 magnetization
augmentation part 2.0357490 magnetization
Broyden mixing:
rms(total) = 0.48315E+00 rms(broyden)= 0.48308E+00
rms(prec ) = 0.59431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1551 1.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2890.00492486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83695589
PAW double counting = 4664.31766934 -4602.87042035
entropy T*S EENTRO = 0.02111200
eigenvalues EBANDS = -606.44388577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37097328 eV
energy without entropy = -90.39208528 energy(sigma->0) = -90.37801061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4073933E+00 (-0.5878514E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0598986 magnetization
Broyden mixing:
rms(total) = 0.16756E+00 rms(broyden)= 0.16754E+00
rms(prec ) = 0.23402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
2.1724 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2905.13622591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06591453
PAW double counting = 5347.16858410 -5285.72540495
entropy T*S EENTRO = 0.01815060
eigenvalues EBANDS = -592.12711889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96358002 eV
energy without entropy = -89.98173063 energy(sigma->0) = -89.96963023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9785184E-01 (-0.1436246E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0623392 magnetization
Broyden mixing:
rms(total) = 0.44432E-01 rms(broyden)= 0.44410E-01
rms(prec ) = 0.91873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.3595 1.1038 1.1038 1.4349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2921.71040990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10513997
PAW double counting = 5624.26400000 -5562.88150218
entropy T*S EENTRO = 0.01737359
eigenvalues EBANDS = -576.43285014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86572818 eV
energy without entropy = -89.88310177 energy(sigma->0) = -89.87151938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9141352E-02 (-0.4944801E-02)
number of electron 50.0000050 magnetization
augmentation part 2.0518641 magnetization
Broyden mixing:
rms(total) = 0.33416E-01 rms(broyden)= 0.33403E-01
rms(prec ) = 0.58866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
2.2966 2.2966 0.9388 1.1381 1.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2930.86658800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48596506
PAW double counting = 5658.66086376 -5597.29263492
entropy T*S EENTRO = 0.01698544
eigenvalues EBANDS = -567.63369868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85658683 eV
energy without entropy = -89.87357227 energy(sigma->0) = -89.86224865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3885676E-02 (-0.9441220E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0566345 magnetization
Broyden mixing:
rms(total) = 0.11981E-01 rms(broyden)= 0.11977E-01
rms(prec ) = 0.32678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
2.6347 2.2037 0.9553 1.2749 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2932.22310751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42444616
PAW double counting = 5597.43289483 -5536.02395078
entropy T*S EENTRO = 0.01668106
eigenvalues EBANDS = -566.25995675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86047251 eV
energy without entropy = -89.87715357 energy(sigma->0) = -89.86603286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2664266E-02 (-0.4753473E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0582180 magnetization
Broyden mixing:
rms(total) = 0.13111E-01 rms(broyden)= 0.13107E-01
rms(prec ) = 0.24031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
2.6853 2.6853 0.9488 1.1808 1.1808 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2935.09760640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51373890
PAW double counting = 5601.72425200 -5540.30683060
entropy T*S EENTRO = 0.01639205
eigenvalues EBANDS = -563.48560321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86313677 eV
energy without entropy = -89.87952883 energy(sigma->0) = -89.86860079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3356114E-02 (-0.2567216E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0555112 magnetization
Broyden mixing:
rms(total) = 0.76736E-02 rms(broyden)= 0.76702E-02
rms(prec ) = 0.14949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7199
3.8324 2.4042 2.2884 0.9443 1.0923 1.0923 1.0527 1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2936.37633668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52079752
PAW double counting = 5593.87426158 -5532.45539527
entropy T*S EENTRO = 0.01615097
eigenvalues EBANDS = -562.21849150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86649289 eV
energy without entropy = -89.88264386 energy(sigma->0) = -89.87187654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3412100E-02 (-0.1243192E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0551443 magnetization
Broyden mixing:
rms(total) = 0.64457E-02 rms(broyden)= 0.64444E-02
rms(prec ) = 0.97376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
4.4101 2.4204 2.4204 1.1537 1.1537 1.0646 0.8826 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2937.77571097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55401942
PAW double counting = 5603.20021469 -5541.77868085
entropy T*S EENTRO = 0.01592018
eigenvalues EBANDS = -560.85818794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86990499 eV
energy without entropy = -89.88582516 energy(sigma->0) = -89.87521171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2165400E-02 (-0.3453738E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0550429 magnetization
Broyden mixing:
rms(total) = 0.36182E-02 rms(broyden)= 0.36174E-02
rms(prec ) = 0.58764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8046
5.3961 2.6437 2.2436 1.4867 1.0729 1.0729 1.1327 1.1327 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2938.03631173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55427923
PAW double counting = 5600.83480423 -5539.41506999
entropy T*S EENTRO = 0.01586550
eigenvalues EBANDS = -560.59815812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87207039 eV
energy without entropy = -89.88793589 energy(sigma->0) = -89.87735889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1704665E-02 (-0.5651817E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0565176 magnetization
Broyden mixing:
rms(total) = 0.32769E-02 rms(broyden)= 0.32740E-02
rms(prec ) = 0.45796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8947
6.1460 3.0287 2.5259 1.7718 1.0401 1.0401 1.1407 1.1407 1.1401 0.9336
0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2937.93735061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53831352
PAW double counting = 5596.99627752 -5535.57410016
entropy T*S EENTRO = 0.01586363
eigenvalues EBANDS = -560.68529944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87377505 eV
energy without entropy = -89.88963868 energy(sigma->0) = -89.87906293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.7793175E-03 (-0.9414825E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0562818 magnetization
Broyden mixing:
rms(total) = 0.21559E-02 rms(broyden)= 0.21557E-02
rms(prec ) = 0.27459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
6.3818 3.0609 2.4777 1.9428 1.1015 1.1015 1.1615 1.1615 1.2386 0.9986
0.9228 0.7873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2938.04221462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54104324
PAW double counting = 5599.48597655 -5538.06510768
entropy T*S EENTRO = 0.01583359
eigenvalues EBANDS = -560.58260595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87455437 eV
energy without entropy = -89.89038796 energy(sigma->0) = -89.87983223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3281163E-03 (-0.1041749E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0560483 magnetization
Broyden mixing:
rms(total) = 0.79685E-03 rms(broyden)= 0.79523E-03
rms(prec ) = 0.11336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9401
7.0828 3.7162 2.4978 2.2784 1.0926 1.0926 1.4133 1.0640 1.0640 1.0498
1.0498 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2938.01051338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53884246
PAW double counting = 5600.18151865 -5538.76049748
entropy T*S EENTRO = 0.01579417
eigenvalues EBANDS = -560.61254740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87488249 eV
energy without entropy = -89.89067665 energy(sigma->0) = -89.88014721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1565456E-03 (-0.9251509E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0560189 magnetization
Broyden mixing:
rms(total) = 0.59448E-03 rms(broyden)= 0.59439E-03
rms(prec ) = 0.79260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
7.4990 4.1167 2.6532 2.3513 1.8381 1.1330 1.1330 1.1385 1.1385 1.1038
1.1038 0.9941 0.8917 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2937.99577337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53796389
PAW double counting = 5600.77485752 -5539.35387550
entropy T*S EENTRO = 0.01579332
eigenvalues EBANDS = -560.62652538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87503903 eV
energy without entropy = -89.89083235 energy(sigma->0) = -89.88030347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.8417822E-04 (-0.1277017E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0559514 magnetization
Broyden mixing:
rms(total) = 0.28454E-03 rms(broyden)= 0.28435E-03
rms(prec ) = 0.37275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
7.6549 4.4260 2.7288 2.4610 2.1478 1.1101 1.1101 1.4208 1.0309 1.0309
1.1099 1.1099 0.9072 0.9006 0.9006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2937.99424631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53831872
PAW double counting = 5601.11493765 -5539.69393651
entropy T*S EENTRO = 0.01579617
eigenvalues EBANDS = -560.62851342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87512321 eV
energy without entropy = -89.89091938 energy(sigma->0) = -89.88038860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.3117279E-04 (-0.5029579E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0559643 magnetization
Broyden mixing:
rms(total) = 0.22887E-03 rms(broyden)= 0.22875E-03
rms(prec ) = 0.28467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0128
7.7924 4.6387 2.7543 2.7543 2.1538 1.7680 1.1347 1.1347 1.0995 1.0995
1.1050 1.1050 0.9028 0.9028 0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2937.99251164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53844306
PAW double counting = 5600.92582203 -5539.50485626
entropy T*S EENTRO = 0.01578775
eigenvalues EBANDS = -560.63035982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87515438 eV
energy without entropy = -89.89094214 energy(sigma->0) = -89.88041697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.8290489E-05 (-0.1737181E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0559643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.13736929
-Hartree energ DENC = -2937.99046993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53820970
PAW double counting = 5600.54804911 -5539.12703363
entropy T*S EENTRO = 0.01577896
eigenvalues EBANDS = -560.63221736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87516267 eV
energy without entropy = -89.89094163 energy(sigma->0) = -89.88042233
--------------------------------------------------------------------------------------------------------
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 -79.5036 2 -79.5858 3 -79.7118 4 -79.7289 5 -93.0633
6 -93.0831 7 -93.2506 8 -92.5375 9 -39.6155 10 -39.5559
11 -39.4471 12 -39.3922 13 -39.8521 14 -39.9722 15 -39.4781
16 -39.3579 17 -39.6131 18 -44.7842
E-fermi : -5.6011 XC(G=0): -2.6325 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3299 2.00000
2 -23.9554 2.00000
3 -23.5951 2.00000
4 -23.2245 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.648 -16.721 -0.050 -0.021 0.009 0.063 0.026 -0.011
-16.721 20.514 0.063 0.026 -0.011 -0.080 -0.033 0.014
-0.050 0.063 -10.219 0.013 -0.037 12.618 -0.018 0.050
-0.021 0.026 0.013 -10.216 0.061 -0.018 12.614 -0.082
0.009 -0.011 -0.037 0.061 -10.300 0.050 -0.082 12.727
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-0.011 0.014 0.050 -0.082 12.727 -0.067 0.110 -15.644
total augmentation occupancy for first ion, spin component: 1
3.003 0.568 0.172 0.071 -0.029 0.070 0.029 -0.012
0.568 0.140 0.162 0.067 -0.029 0.032 0.013 -0.005
0.172 0.162 2.274 -0.023 0.070 0.289 -0.018 0.051
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-0.012 -0.005 0.051 -0.084 0.401 0.014 -0.023 0.074
------------------------ 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 -83.79546 1198.29767 -148.36695 -86.61455 -54.01341 -643.74392
Hartree 707.22741 1557.84602 672.91241 -60.62342 -37.41595 -463.29877
E(xc) -204.53978 -203.23456 -204.49661 -0.00205 -0.07900 -0.45214
Local -1217.98757 -3288.39674 -1121.44338 147.23831 91.58674 1094.36435
n-local 15.97343 14.39167 15.41245 -1.68750 -0.20319 0.92003
augment 8.24550 5.57893 8.34431 0.15738 0.07082 0.42713
Kinetic 765.89607 703.65290 767.34577 3.65214 1.92157 11.19559
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4473326 -4.3310472 -2.7589443 2.1203132 1.8675824 -0.5877199
in kB -2.3188836 -6.9391057 -4.4203180 3.3971178 2.9921982 -0.9416316
external PRESSURE = -4.5594357 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
-----------------------------------------------------------------------------------------------
-.408E+02 0.193E+03 0.625E+02 0.444E+02 -.214E+03 -.709E+02 -.381E+01 0.205E+02 0.846E+01 0.764E-04 -.740E-03 -.208E-03
-.581E+02 -.385E+02 0.137E+03 0.505E+02 0.354E+02 -.148E+03 0.761E+01 0.261E+01 0.103E+02 0.235E-03 0.764E-03 0.141E-04
0.336E+02 0.537E+02 -.145E+03 -.219E+02 -.549E+02 0.153E+03 -.118E+02 0.160E+01 -.847E+01 0.594E-04 0.175E-03 0.123E-04
0.718E+02 -.123E+03 0.197E+02 -.683E+02 0.973E+02 -.442E+02 -.407E+01 0.222E+02 0.254E+02 0.264E-03 0.433E-03 -.207E-03
0.117E+03 0.139E+03 -.129E+02 -.119E+03 -.141E+03 0.120E+02 0.241E+01 0.177E+01 0.660E+00 0.455E-03 0.106E-03 -.120E-03
-.167E+03 0.536E+02 0.371E+02 0.170E+03 -.567E+02 -.356E+02 -.352E+01 0.293E+01 -.140E+01 -.218E-03 -.755E-03 0.200E-03
0.923E+02 -.539E+02 -.148E+03 -.949E+02 0.541E+02 0.152E+03 0.316E+01 0.620E-02 -.499E+01 0.155E-03 0.140E-03 -.151E-03
-.366E+02 -.138E+03 0.564E+02 0.373E+02 0.144E+03 -.562E+02 -.536E+00 -.594E+01 -.522E+00 -.121E-03 0.898E-03 -.806E-04
0.110E+02 0.414E+02 -.277E+02 -.111E+02 -.437E+02 0.295E+02 0.110E+00 0.253E+01 -.180E+01 0.116E-04 -.690E-04 -.297E-04
0.451E+02 0.153E+02 0.270E+02 -.476E+02 -.153E+02 -.290E+02 0.245E+01 -.180E-01 0.197E+01 0.214E-04 -.128E-04 0.839E-06
-.331E+02 0.261E+02 0.335E+02 0.343E+02 -.273E+02 -.356E+02 -.146E+01 0.176E+01 0.204E+01 0.804E-06 -.883E-04 -.177E-04
-.440E+02 0.502E+01 -.288E+02 0.457E+02 -.459E+01 0.309E+02 -.190E+01 -.339E-01 -.235E+01 0.247E-04 -.111E-04 0.165E-04
0.503E+02 -.257E+01 -.174E+02 -.539E+02 0.233E+01 0.177E+02 0.328E+01 0.306E+00 -.178E+00 -.185E-05 0.293E-04 0.239E-04
-.961E+01 -.142E+02 -.483E+02 0.112E+02 0.150E+02 0.514E+02 -.153E+01 -.617E+00 -.285E+01 0.575E-05 0.581E-04 0.379E-04
0.244E+02 -.312E+02 0.252E+02 -.277E+02 0.324E+02 -.256E+02 0.285E+01 -.143E+01 0.247E+00 0.767E-04 0.535E-04 0.307E-05
-.211E+02 -.247E+02 0.352E+02 0.229E+02 0.259E+02 -.377E+02 -.136E+01 -.113E+01 0.257E+01 -.174E-04 0.787E-04 -.239E-05
-.300E+02 -.283E+02 -.259E+02 0.315E+02 0.295E+02 0.291E+02 -.110E+01 -.788E+00 -.293E+01 -.625E-04 0.706E-04 -.543E-04
0.453E+01 -.109E+03 -.604E+01 -.379E+01 0.122E+03 0.638E+01 -.664E+00 -.986E+01 0.393E-01 0.373E-04 -.183E-03 -.188E-04
-----------------------------------------------------------------------------------------------
0.989E+01 -.363E+02 -.262E+02 0.497E-13 -.284E-13 -.391E-13 -.989E+01 0.363E+02 0.262E+02 0.100E-02 0.946E-03 -.583E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70027 2.32458 4.79677 -0.154418 0.109902 0.005347
5.36970 4.77873 3.84414 0.026965 -0.541283 -0.044728
3.32785 3.76152 6.59298 -0.123413 0.453676 0.317119
3.11425 6.31176 5.85418 -0.479084 -3.688837 0.871054
3.31828 2.40782 5.67979 -0.023594 -0.248163 -0.196989
5.94204 3.30832 4.33612 0.144361 -0.216929 0.138962
2.73879 5.22086 7.09379 0.526722 0.169948 -1.339199
5.21893 6.43186 3.89551 0.233085 -0.227380 -0.302756
3.26436 1.19277 6.55250 0.037563 0.162380 -0.006064
2.15127 2.42027 4.75337 -0.020368 0.033292 0.004509
6.65587 2.48754 3.29165 -0.239569 0.540038 -0.099721
6.88855 3.37570 5.51050 -0.219694 0.392562 -0.192075
1.28089 5.09498 7.19237 -0.393104 0.070642 0.157035
3.40967 5.52050 8.36677 0.086411 0.223153 0.251066
3.89683 7.07157 3.77506 -0.364474 -0.261092 -0.224913
5.90607 6.96476 2.69115 0.446935 0.007830 0.044694
5.74677 6.81943 5.20628 0.443344 0.382409 0.238007
3.17047 7.23221 5.87765 0.072331 2.637851 0.378653
-----------------------------------------------------------------------------------
total drift: -0.001579 0.000640 -0.003786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8751626734 eV
energy without entropy= -89.8909416299 energy(sigma->0) = -89.88042233
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.967 0.005 4.212
2 1.229 2.969 0.004 4.202
3 1.232 2.981 0.004 4.217
4 1.240 2.975 0.010 4.225
5 0.670 0.959 0.311 1.940
6 0.665 0.936 0.296 1.897
7 0.672 0.944 0.283 1.899
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.150 0.001 0.000 0.150
12 0.150 0.001 0.000 0.150
13 0.155 0.001 0.000 0.155
14 0.154 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.153
17 0.154 0.001 0.000 0.155
18 0.168 0.007 0.001 0.176
--------------------------------------------------
tot 9.17 15.72 1.12 26.02
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.457
User time (sec): 157.677
System time (sec): 0.780
Elapsed time (sec): 158.615
Maximum memory used (kb): 890084.
Average memory used (kb): N/A
Minor page faults: 147764
Major page faults: 0
Voluntary context switches: 2461