iterations/neb0_image09_iter280_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:34:25
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 0.473 0.211 0.495- 6 1.64 5 1.64
2 0.571 0.450 0.411- 8 1.64 6 1.64
3 0.323 0.351 0.672- 5 1.64 7 1.65
4 0.374 0.582 0.540- 8 1.64 7 1.65
5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.293 0.447- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.515 0.671- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.100 0.676- 5 1.48
10 0.219 0.209 0.487- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.290 0.557- 6 1.49
13 0.156 0.546 0.660- 7 1.49
14 0.361 0.568 0.795- 7 1.49
15 0.313 0.919 0.438- 18 0.75
16 0.478 0.670 0.328- 8 1.48
17 0.615 0.669 0.533- 8 1.49
18 0.276 0.859 0.463- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472702790 0.211175160 0.494884900
0.571363610 0.449574660 0.410744730
0.322526420 0.351498660 0.672253090
0.373829570 0.582389460 0.539806420
0.333347600 0.214438080 0.582025450
0.606785880 0.293386270 0.447261200
0.300429120 0.514517000 0.670500920
0.512413200 0.596930660 0.452441800
0.334065690 0.099504930 0.675918210
0.218976640 0.208727760 0.486603530
0.658251960 0.229125430 0.323960270
0.707197060 0.290273080 0.557284970
0.155514430 0.545717920 0.660326030
0.360634640 0.567889220 0.795417870
0.313132620 0.919288280 0.437522030
0.478407910 0.670006930 0.328169040
0.614992780 0.668867550 0.533080920
0.275514290 0.859206860 0.462856280
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)
0.47270279 0.21117516 0.49488490
0.57136361 0.44957466 0.41074473
0.32252642 0.35149866 0.67225309
0.37382957 0.58238946 0.53980642
0.33334760 0.21443808 0.58202545
0.60678588 0.29338627 0.44726120
0.30042912 0.51451700 0.67050092
0.51241320 0.59693066 0.45244180
0.33406569 0.09950493 0.67591821
0.21897664 0.20872776 0.48660353
0.65825196 0.22912543 0.32396027
0.70719706 0.29027308 0.55728497
0.15551443 0.54571792 0.66032603
0.36063464 0.56788922 0.79541787
0.31313262 0.91928828 0.43752203
0.47840791 0.67000693 0.32816904
0.61499278 0.66886755 0.53308092
0.27551429 0.85920686 0.46285628
position of ions in cartesian coordinates (Angst):
4.72702790 2.11175160 4.94884900
5.71363610 4.49574660 4.10744730
3.22526420 3.51498660 6.72253090
3.73829570 5.82389460 5.39806420
3.33347600 2.14438080 5.82025450
6.06785880 2.93386270 4.47261200
3.00429120 5.14517000 6.70500920
5.12413200 5.96930660 4.52441800
3.34065690 0.99504930 6.75918210
2.18976640 2.08727760 4.86603530
6.58251960 2.29125430 3.23960270
7.07197060 2.90273080 5.57284970
1.55514430 5.45717920 6.60326030
3.60634640 5.67889220 7.95417870
3.13132620 9.19288280 4.37522030
4.78407910 6.70006930 3.28169040
6.14992780 6.68867550 5.33080920
2.75514290 8.59206860 4.62856280
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740061E+03 (-0.1428118E+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 = 1066.11327668
-Hartree energ DENC = -2857.51557181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04564013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02060334
eigenvalues EBANDS = -267.38268275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.00608357 eV
energy without entropy = 373.98548023 energy(sigma->0) = 373.99921579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707291E+03 (-0.3580708E+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 = 1066.11327668
-Hartree energ DENC = -2857.51557181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04564013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145788
eigenvalues EBANDS = -638.09260173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27701914 eV
energy without entropy = 3.27556126 energy(sigma->0) = 3.27653318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000267E+03 (-0.9970097E+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 = 1066.11327668
-Hartree energ DENC = -2857.51557181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04564013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01406619
eigenvalues EBANDS = -738.13189431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74966513 eV
energy without entropy = -96.76373132 energy(sigma->0) = -96.75435386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4529624E+01 (-0.4518912E+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 = 1066.11327668
-Hartree energ DENC = -2857.51557181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04564013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01719831
eigenvalues EBANDS = -742.66465033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27928903 eV
energy without entropy = -101.29648734 energy(sigma->0) = -101.28502180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8889252E-01 (-0.8885567E-01)
number of electron 50.0000115 magnetization
augmentation part 2.7026070 magnetization
Broyden mixing:
rms(total) = 0.22710E+01 rms(broyden)= 0.22701E+01
rms(prec ) = 0.27747E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -2857.51557181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04564013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01687283
eigenvalues EBANDS = -742.75321737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36818155 eV
energy without entropy = -101.38505438 energy(sigma->0) = -101.37380583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8683449E+01 (-0.3099235E+01)
number of electron 50.0000096 magnetization
augmentation part 2.1333240 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11901E+01
rms(prec ) = 0.13229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -2959.57883604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89479619
PAW double counting = 3157.19956324 -3095.59554526
entropy T*S EENTRO = 0.01740227
eigenvalues EBANDS = -637.37054084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68473256 eV
energy without entropy = -92.70213483 energy(sigma->0) = -92.69053332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8722024E+00 (-0.1711177E+00)
number of electron 50.0000094 magnetization
augmentation part 2.0477636 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00
rms(prec ) = 0.58312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1136 1.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -2985.90144518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07983994
PAW double counting = 4873.26956139 -4811.79111178
entropy T*S EENTRO = 0.01519033
eigenvalues EBANDS = -612.23299272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81253015 eV
energy without entropy = -91.82772048 energy(sigma->0) = -91.81759359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3763027E+00 (-0.5470051E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0663217 magnetization
Broyden mixing:
rms(total) = 0.16192E+00 rms(broyden)= 0.16190E+00
rms(prec ) = 0.22065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1921 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3001.52600289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39052622
PAW double counting = 5646.53463294 -5585.06953990
entropy T*S EENTRO = 0.01386701
eigenvalues EBANDS = -597.52813875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43622749 eV
energy without entropy = -91.45009451 energy(sigma->0) = -91.44084983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8057667E-01 (-0.1310850E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0686368 magnetization
Broyden mixing:
rms(total) = 0.42165E-01 rms(broyden)= 0.42144E-01
rms(prec ) = 0.84807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
2.4374 1.0974 1.0974 1.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3017.18995894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39232407
PAW double counting = 5944.38204571 -5882.97005546
entropy T*S EENTRO = 0.01384551
eigenvalues EBANDS = -582.73227958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35565083 eV
energy without entropy = -91.36949634 energy(sigma->0) = -91.36026600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8237392E-02 (-0.4499699E-02)
number of electron 50.0000094 magnetization
augmentation part 2.0578602 magnetization
Broyden mixing:
rms(total) = 0.30323E-01 rms(broyden)= 0.30311E-01
rms(prec ) = 0.52944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
2.4850 2.4850 0.9486 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3027.05269009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78198217
PAW double counting = 5957.99574412 -5896.59907699
entropy T*S EENTRO = 0.01415867
eigenvalues EBANDS = -573.23595919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34741344 eV
energy without entropy = -91.36157211 energy(sigma->0) = -91.35213299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4689482E-02 (-0.1321763E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0654811 magnetization
Broyden mixing:
rms(total) = 0.14339E-01 rms(broyden)= 0.14330E-01
rms(prec ) = 0.29616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
2.8253 1.9721 1.9721 0.9417 1.1515 1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3028.16858282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68435181
PAW double counting = 5877.53191823 -5816.08744344
entropy T*S EENTRO = 0.01409485
eigenvalues EBANDS = -572.07486942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35210292 eV
energy without entropy = -91.36619777 energy(sigma->0) = -91.35680120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2996897E-02 (-0.2843746E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0658022 magnetization
Broyden mixing:
rms(total) = 0.11323E-01 rms(broyden)= 0.11322E-01
rms(prec ) = 0.19243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
3.7300 2.5421 2.0913 1.1584 1.1584 0.9469 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3031.20420801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78566641
PAW double counting = 5895.17542336 -5833.72844588
entropy T*S EENTRO = 0.01408528
eigenvalues EBANDS = -569.14604885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35509982 eV
energy without entropy = -91.36918510 energy(sigma->0) = -91.35979491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3753013E-02 (-0.2222688E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0623078 magnetization
Broyden mixing:
rms(total) = 0.47826E-02 rms(broyden)= 0.47773E-02
rms(prec ) = 0.87833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9072
4.6373 2.5670 2.2045 1.5959 1.1466 1.1466 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.00965063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81227611
PAW double counting = 5899.72241017 -5838.27904383
entropy T*S EENTRO = 0.01414061
eigenvalues EBANDS = -567.36741312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35885283 eV
energy without entropy = -91.37299343 energy(sigma->0) = -91.36356636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3306271E-02 (-0.5792338E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0631441 magnetization
Broyden mixing:
rms(total) = 0.25387E-02 rms(broyden)= 0.25372E-02
rms(prec ) = 0.45621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
5.7047 2.7064 2.3409 1.7182 0.9275 1.0438 1.0438 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.36590511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80506375
PAW double counting = 5900.90498851 -5839.46014934
entropy T*S EENTRO = 0.01414518
eigenvalues EBANDS = -567.00872996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36215910 eV
energy without entropy = -91.37630428 energy(sigma->0) = -91.36687416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1381152E-02 (-0.1143656E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0628199 magnetization
Broyden mixing:
rms(total) = 0.22287E-02 rms(broyden)= 0.22284E-02
rms(prec ) = 0.34493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0048
6.2156 2.7651 2.1420 2.1420 1.1628 1.1628 0.9545 0.9545 1.2741 1.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.53591248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80869842
PAW double counting = 5901.74042726 -5840.29737013
entropy T*S EENTRO = 0.01414486
eigenvalues EBANDS = -566.84195605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36354025 eV
energy without entropy = -91.37768511 energy(sigma->0) = -91.36825520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1219179E-02 (-0.2270241E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0634965 magnetization
Broyden mixing:
rms(total) = 0.16346E-02 rms(broyden)= 0.16331E-02
rms(prec ) = 0.22756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0131
6.8638 3.2355 2.5385 2.0241 1.2572 1.1567 1.1567 0.9357 0.9357 1.0202
1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.41076485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79762871
PAW double counting = 5896.04792723 -5834.60263973
entropy T*S EENTRO = 0.01413058
eigenvalues EBANDS = -566.95946925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36475943 eV
energy without entropy = -91.37889002 energy(sigma->0) = -91.36946963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1763510E-03 (-0.2011205E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0634762 magnetization
Broyden mixing:
rms(total) = 0.12086E-02 rms(broyden)= 0.12085E-02
rms(prec ) = 0.16159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0268
7.0965 3.3996 2.5626 2.0820 1.5670 1.2845 1.2845 1.1492 1.1492 0.9529
0.9529 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.43899407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79892731
PAW double counting = 5897.55619877 -5836.11142256
entropy T*S EENTRO = 0.01413573
eigenvalues EBANDS = -566.93220885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36493578 eV
energy without entropy = -91.37907152 energy(sigma->0) = -91.36964769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2382654E-03 (-0.8660066E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0633036 magnetization
Broyden mixing:
rms(total) = 0.13251E-02 rms(broyden)= 0.13240E-02
rms(prec ) = 0.17091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0524
7.3760 4.1551 2.5177 2.5177 1.8388 1.1446 1.1446 1.0656 1.0656 0.9401
0.9401 0.9876 0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.41832938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79846357
PAW double counting = 5897.78285563 -5836.33811462
entropy T*S EENTRO = 0.01414447
eigenvalues EBANDS = -566.95262159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36517405 eV
energy without entropy = -91.37931852 energy(sigma->0) = -91.36988887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.6255485E-04 (-0.1812986E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0632992 magnetization
Broyden mixing:
rms(total) = 0.45675E-03 rms(broyden)= 0.45656E-03
rms(prec ) = 0.58227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0092
7.5722 4.3040 2.5585 2.5585 1.8671 0.9902 0.9902 1.1629 1.1629 1.0903
1.0903 0.9358 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.40149735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79779890
PAW double counting = 5897.55349896 -5836.10866018
entropy T*S EENTRO = 0.01413857
eigenvalues EBANDS = -566.96894338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36523660 eV
energy without entropy = -91.37937518 energy(sigma->0) = -91.36994946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2755471E-04 (-0.1084735E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0632188 magnetization
Broyden mixing:
rms(total) = 0.18604E-03 rms(broyden)= 0.18526E-03
rms(prec ) = 0.26604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.7201 4.5378 2.6954 2.5297 1.8873 0.9669 0.9669 1.2389 1.1404 1.1404
1.1753 1.1753 0.9354 0.9354 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.41220276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79849686
PAW double counting = 5898.02742886 -5836.58276944
entropy T*S EENTRO = 0.01413847
eigenvalues EBANDS = -566.95878402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36526416 eV
energy without entropy = -91.37940263 energy(sigma->0) = -91.36997698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2040773E-04 (-0.3669823E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0631905 magnetization
Broyden mixing:
rms(total) = 0.30488E-03 rms(broyden)= 0.30478E-03
rms(prec ) = 0.39265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0361
7.9376 4.9066 2.9437 2.6693 2.1000 1.9303 0.9652 0.9652 1.1635 1.1635
1.1100 1.1100 0.9169 0.9169 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.41727582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79882765
PAW double counting = 5898.19819448 -5836.75362031
entropy T*S EENTRO = 0.01413784
eigenvalues EBANDS = -566.95397628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36528456 eV
energy without entropy = -91.37942241 energy(sigma->0) = -91.36999718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.6622704E-05 (-0.1057850E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0631905 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.11327668
-Hartree energ DENC = -3033.41475336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79868938
PAW double counting = 5898.23213025 -5836.78754154
entropy T*S EENTRO = 0.01413828
eigenvalues EBANDS = -566.95638207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36529119 eV
energy without entropy = -91.37942946 energy(sigma->0) = -91.37000395
--------------------------------------------------------------------------------------------------------
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 -79.7050 2 -79.7270 3 -79.7395 4 -79.7405 5 -93.1459
6 -93.1467 7 -93.1744 8 -93.1455 9 -39.6749 10 -39.6527
11 -39.6803 12 -39.6481 13 -39.7232 14 -39.7035 15 -40.3969
16 -39.6822 17 -39.6593 18 -40.3972
E-fermi : -5.7064 XC(G=0): -2.6031 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3219 2.00000
2 -23.8008 2.00000
3 -23.7982 2.00000
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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
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-16.765 20.572 0.052 0.024 -0.003 -0.065 -0.031 0.004
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-0.019 0.024 0.011 -10.255 0.064 -0.015 12.668 -0.085
0.002 -0.003 -0.036 0.064 -10.351 0.048 -0.085 12.796
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.049 -0.086 0.416 0.014 -0.024 0.078
------------------------ 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 142.71452 1256.74038 -333.34371 -43.90000 -35.50281 -723.14738
Hartree 835.99551 1696.00644 501.40477 -36.90656 -23.54175 -467.71018
E(xc) -204.54971 -203.90941 -204.87857 0.05471 -0.06544 -0.64324
Local -1557.10459 -3508.38338 -759.80988 82.97286 56.47024 1166.01694
n-local 14.95557 13.70607 15.47438 -0.43843 0.11395 0.92923
augment 7.61357 6.95375 8.01226 0.01285 0.05221 0.77977
Kinetic 749.74803 728.44043 762.63563 -1.82070 2.62003 23.67296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0940446 -2.9126730 -2.9720712 -0.0252659 0.1464339 -0.1018946
in kB -4.9572081 -4.6666187 -4.7617850 -0.0404805 0.2346131 -0.1632532
external PRESSURE = -4.7952039 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.184E+03 0.576E+02 0.357E+02 -.201E+03 -.654E+02 -.997E+00 0.167E+02 0.780E+01 0.593E-04 0.349E-03 0.313E-03
-.132E+03 -.436E+02 0.150E+03 0.137E+03 0.452E+02 -.166E+03 -.463E+01 -.160E+01 0.158E+02 0.230E-03 0.143E-03 -.598E-03
0.849E+02 0.541E+02 -.183E+03 -.826E+02 -.593E+02 0.202E+03 -.226E+01 0.522E+01 -.182E+02 -.185E-05 -.150E-03 0.779E-03
0.918E+02 -.159E+03 0.214E+02 -.105E+03 0.169E+03 -.300E+02 0.129E+02 -.104E+02 0.872E+01 -.264E-04 0.172E-03 -.670E-05
0.114E+03 0.138E+03 -.200E+02 -.117E+03 -.140E+03 0.200E+02 0.257E+01 0.235E+01 -.748E-02 -.729E-03 0.593E-03 0.975E-03
-.165E+03 0.806E+02 0.416E+02 0.168E+03 -.820E+02 -.417E+02 -.339E+01 0.142E+01 0.885E-01 0.472E-03 0.123E-02 -.459E-03
0.105E+03 -.909E+02 -.131E+03 -.107E+03 0.927E+02 0.134E+03 0.160E+01 -.179E+01 -.241E+01 0.224E-03 -.575E-03 0.592E-05
-.776E+02 -.153E+03 0.617E+02 0.792E+02 0.156E+03 -.625E+02 -.153E+01 -.310E+01 0.769E+00 0.928E-04 -.701E-03 -.154E-03
0.931E+01 0.402E+02 -.323E+02 -.930E+01 -.427E+02 0.344E+02 -.194E-01 0.249E+01 -.204E+01 -.541E-04 -.151E-04 0.860E-04
0.450E+02 0.155E+02 0.268E+02 -.474E+02 -.157E+02 -.288E+02 0.242E+01 0.128E+00 0.202E+01 -.655E-04 0.227E-04 0.397E-04
-.287E+02 0.249E+02 0.407E+02 0.298E+02 -.263E+02 -.434E+02 -.112E+01 0.139E+01 0.269E+01 0.418E-04 0.415E-04 -.844E-04
-.452E+02 0.996E+01 -.279E+02 0.474E+02 -.100E+02 0.302E+02 -.213E+01 0.744E-01 -.232E+01 0.453E-04 0.711E-04 0.284E-04
0.504E+02 -.168E+02 -.970E+01 -.535E+02 0.175E+02 0.948E+01 0.312E+01 -.674E+00 0.221E+00 -.751E-05 -.265E-04 0.534E-04
-.713E+01 -.233E+02 -.490E+02 0.843E+01 0.245E+02 0.517E+02 -.129E+01 -.114E+01 -.269E+01 0.132E-04 -.964E-05 0.443E-04
-.263E+00 -.131E+02 0.160E+02 0.274E+01 0.170E+02 -.178E+02 -.251E+01 -.399E+01 0.171E+01 0.137E-04 -.446E-04 0.233E-04
0.215E+01 -.312E+02 0.438E+02 -.290E+01 0.328E+02 -.466E+02 0.754E+00 -.160E+01 0.272E+01 0.300E-04 -.694E-05 -.408E-04
-.387E+02 -.333E+02 -.179E+02 0.408E+02 0.348E+02 0.196E+02 -.218E+01 -.153E+01 -.170E+01 -.190E-04 -.206E-04 -.664E-05
0.227E+02 0.902E+01 0.275E+00 -.252E+02 -.130E+02 0.139E+01 0.251E+01 0.403E+01 -.168E+01 0.462E-04 0.257E-05 0.221E-04
-----------------------------------------------------------------------------------------------
-.386E+01 -.792E+01 -.115E+02 0.711E-14 0.266E-13 -.604E-13 0.384E+01 0.792E+01 0.115E+02 0.366E-03 0.108E-02 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72703 2.11175 4.94885 -0.010979 0.040128 0.012893
5.71364 4.49575 4.10745 -0.007571 -0.030676 0.004821
3.22526 3.51499 6.72253 0.005778 0.057808 -0.004872
3.73830 5.82389 5.39806 -0.025376 -0.035129 0.053804
3.33348 2.14438 5.82025 -0.016433 -0.024037 -0.009254
6.06786 2.93386 4.47261 -0.007103 0.013009 -0.012460
3.00429 5.14517 6.70501 0.034720 -0.007992 -0.045678
5.12413 5.96931 4.52442 0.014489 0.001137 0.014352
3.34066 0.99505 6.75918 -0.003770 -0.005215 -0.000219
2.18977 2.08728 4.86604 0.013791 -0.015943 0.013733
6.58252 2.29125 3.23960 0.001893 -0.025436 -0.020512
7.07197 2.90273 5.57285 0.003591 0.012910 0.013461
1.55514 5.45718 6.60326 -0.014296 -0.004637 -0.003648
3.60635 5.67889 7.95418 0.003766 0.014792 0.024796
3.13133 9.19288 4.37522 -0.028100 -0.038921 0.000593
4.78408 6.70007 3.28169 0.010461 0.008942 -0.045602
6.14993 6.68868 5.33081 -0.004018 -0.003401 0.020869
2.75514 8.59207 4.62856 0.029157 0.042661 -0.017077
-----------------------------------------------------------------------------------
total drift: -0.021512 -0.002949 0.006767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3652911873 eV
energy without entropy= -91.3794294647 energy(sigma->0) = -91.37000395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.234 2.978 0.005 4.217
3 1.236 2.973 0.005 4.214
4 1.236 2.973 0.005 4.214
5 0.673 0.955 0.306 1.933
6 0.671 0.955 0.307 1.934
7 0.673 0.956 0.305 1.933
8 0.672 0.957 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
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): 158.774
User time (sec): 157.962
System time (sec): 0.812
Elapsed time (sec): 158.880
Maximum memory used (kb): 888980.
Average memory used (kb): N/A
Minor page faults: 159674
Major page faults: 0
Voluntary context switches: 2532