iterations/neb0_image08_iter98_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 01:02:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.219 0.490- 5 1.64 6 1.65
2 0.561 0.460 0.400- 6 1.64 8 1.64
3 0.329 0.352 0.678- 7 1.65 5 1.65
4 0.369 0.584 0.544- 8 1.65 7 1.65
5 0.333 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.514 0.676- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.505 0.605 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.48
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.244 0.325- 6 1.48
12 0.698 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.356 0.570 0.801- 7 1.49
15 0.333 0.848 0.418- 18 0.74
16 0.474 0.683 0.332- 8 1.48
17 0.609 0.671 0.537- 8 1.49
18 0.309 0.816 0.481- 15 0.74
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)
0.471413050 0.218975750 0.489749200
0.561143310 0.459651630 0.400452260
0.328614420 0.351799220 0.678237040
0.369037880 0.584113380 0.544475800
0.332730040 0.220860730 0.577839110
0.603033510 0.307091540 0.444681250
0.298780800 0.513589460 0.675799750
0.504811530 0.604595100 0.453424730
0.329619070 0.099369790 0.662931910
0.217558850 0.226871900 0.483265150
0.663358000 0.243883460 0.325030460
0.697620520 0.314002330 0.559737780
0.152281040 0.538264780 0.665846770
0.356438610 0.570488470 0.800582780
0.332756350 0.847808720 0.418488210
0.473548660 0.683398960 0.331966120
0.608776460 0.671439430 0.537136380
0.308564040 0.816313330 0.481413270
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)
0.47141305 0.21897575 0.48974920
0.56114331 0.45965163 0.40045226
0.32861442 0.35179922 0.67823704
0.36903788 0.58411338 0.54447580
0.33273004 0.22086073 0.57783911
0.60303351 0.30709154 0.44468125
0.29878080 0.51358946 0.67579975
0.50481153 0.60459510 0.45342473
0.32961907 0.09936979 0.66293191
0.21755885 0.22687190 0.48326515
0.66335800 0.24388346 0.32503046
0.69762052 0.31400233 0.55973778
0.15228104 0.53826478 0.66584677
0.35643861 0.57048847 0.80058278
0.33275635 0.84780872 0.41848821
0.47354866 0.68339896 0.33196612
0.60877646 0.67143943 0.53713638
0.30856404 0.81631333 0.48141327
position of ions in cartesian coordinates (Angst):
4.71413050 2.18975750 4.89749200
5.61143310 4.59651630 4.00452260
3.28614420 3.51799220 6.78237040
3.69037880 5.84113380 5.44475800
3.32730040 2.20860730 5.77839110
6.03033510 3.07091540 4.44681250
2.98780800 5.13589460 6.75799750
5.04811530 6.04595100 4.53424730
3.29619070 0.99369790 6.62931910
2.17558850 2.26871900 4.83265150
6.63358000 2.43883460 3.25030460
6.97620520 3.14002330 5.59737780
1.52281040 5.38264780 6.65846770
3.56438610 5.70488470 8.00582780
3.32756350 8.47808720 4.18488210
4.73548660 6.83398960 3.31966120
6.08776460 6.71439430 5.37136380
3.08564040 8.16313330 4.81413270
--------------------------------------------------------------------------------------------------------
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 1353
Maximum index for augmentation-charges 4063 (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) : 0.3753610E+03 (-0.1427915E+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 = 1088.72028382
-Hartree energ DENC = -2880.17581961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16740026
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00625593
eigenvalues EBANDS = -266.08190175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.36103664 eV
energy without entropy = 375.35478071 energy(sigma->0) = 375.35895133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3718348E+03 (-0.3586847E+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 = 1088.72028382
-Hartree energ DENC = -2880.17581961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16740026
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00451491
eigenvalues EBANDS = -637.91495836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.52623902 eV
energy without entropy = 3.52172411 energy(sigma->0) = 3.52473405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002630E+03 (-0.9992162E+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 = 1088.72028382
-Hartree energ DENC = -2880.17581961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16740026
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01520673
eigenvalues EBANDS = -738.18861710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73672791 eV
energy without entropy = -96.75193464 energy(sigma->0) = -96.74179682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4386277E+01 (-0.4376017E+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 = 1088.72028382
-Hartree energ DENC = -2880.17581961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16740026
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997520
eigenvalues EBANDS = -742.57966272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12300505 eV
energy without entropy = -101.14298025 energy(sigma->0) = -101.12966345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8715385E-01 (-0.8711652E-01)
number of electron 50.0000242 magnetization
augmentation part 2.6951230 magnetization
Broyden mixing:
rms(total) = 0.22652E+01 rms(broyden)= 0.22643E+01
rms(prec ) = 0.27678E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -2880.17581961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16740026
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01958830
eigenvalues EBANDS = -742.66642967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21015890 eV
energy without entropy = -101.22974720 energy(sigma->0) = -101.21668833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8612006E+01 (-0.3077075E+01)
number of electron 50.0000203 magnetization
augmentation part 2.1262130 magnetization
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -2981.77958119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96960579
PAW double counting = 3150.67288954 -3089.05392276
entropy T*S EENTRO = 0.01877179
eigenvalues EBANDS = -637.78135102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59815283 eV
energy without entropy = -92.61692462 energy(sigma->0) = -92.60441010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8670160E+00 (-0.1683132E+00)
number of electron 50.0000199 magnetization
augmentation part 2.0409664 magnetization
Broyden mixing:
rms(total) = 0.48036E+00 rms(broyden)= 0.48030E+00
rms(prec ) = 0.58490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.1120 1.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3008.11129394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13153764
PAW double counting = 4855.72021037 -4794.22241116
entropy T*S EENTRO = 0.01628878
eigenvalues EBANDS = -612.62090359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73113688 eV
energy without entropy = -91.74742567 energy(sigma->0) = -91.73656648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3798231E+00 (-0.5607951E-01)
number of electron 50.0000200 magnetization
augmentation part 2.0602623 magnetization
Broyden mixing:
rms(total) = 0.16173E+00 rms(broyden)= 0.16172E+00
rms(prec ) = 0.22125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.1890 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3023.88729545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43743729
PAW double counting = 5624.85367639 -5563.36622912
entropy T*S EENTRO = 0.01472261
eigenvalues EBANDS = -597.75906049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35131375 eV
energy without entropy = -91.36603636 energy(sigma->0) = -91.35622128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8204011E-01 (-0.1294196E-01)
number of electron 50.0000200 magnetization
augmentation part 2.0622498 magnetization
Broyden mixing:
rms(total) = 0.42583E-01 rms(broyden)= 0.42561E-01
rms(prec ) = 0.86249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
2.4594 1.0959 1.0959 1.7136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3039.63754336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43053910
PAW double counting = 5922.12263449 -5860.68831213
entropy T*S EENTRO = 0.01460037
eigenvalues EBANDS = -582.86662712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26927363 eV
energy without entropy = -91.28387400 energy(sigma->0) = -91.27414042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9228683E-02 (-0.4651143E-02)
number of electron 50.0000199 magnetization
augmentation part 2.0515470 magnetization
Broyden mixing:
rms(total) = 0.30596E-01 rms(broyden)= 0.30583E-01
rms(prec ) = 0.53542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.5005 2.5005 0.9488 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3049.82756618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83183931
PAW double counting = 5936.63321957 -5875.21432553
entropy T*S EENTRO = 0.01492922
eigenvalues EBANDS = -573.05357635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26004495 eV
energy without entropy = -91.27497417 energy(sigma->0) = -91.26502136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4663430E-02 (-0.1371253E-02)
number of electron 50.0000200 magnetization
augmentation part 2.0591230 magnetization
Broyden mixing:
rms(total) = 0.15549E-01 rms(broyden)= 0.15541E-01
rms(prec ) = 0.30421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
2.7864 1.9707 1.9707 0.9472 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3051.01583739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72739060
PAW double counting = 5847.50800157 -5786.04060486
entropy T*S EENTRO = 0.01487306
eigenvalues EBANDS = -571.81396638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26470838 eV
energy without entropy = -91.27958144 energy(sigma->0) = -91.26966607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2868005E-02 (-0.2989016E-03)
number of electron 50.0000200 magnetization
augmentation part 2.0596564 magnetization
Broyden mixing:
rms(total) = 0.11980E-01 rms(broyden)= 0.11979E-01
rms(prec ) = 0.20149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7732
3.5844 2.5735 1.9648 1.0033 1.0033 1.1414 1.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3053.92368842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82769083
PAW double counting = 5869.71885709 -5808.24897599
entropy T*S EENTRO = 0.01479888
eigenvalues EBANDS = -569.01169380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26757638 eV
energy without entropy = -91.28237527 energy(sigma->0) = -91.27250934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3572739E-02 (-0.1528844E-03)
number of electron 50.0000200 magnetization
augmentation part 2.0570718 magnetization
Broyden mixing:
rms(total) = 0.46299E-02 rms(broyden)= 0.46264E-02
rms(prec ) = 0.91957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8236
4.2144 2.4923 2.2147 0.9423 1.1910 1.1910 1.1717 1.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3055.55271642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84550287
PAW double counting = 5870.82480439 -5809.35630262
entropy T*S EENTRO = 0.01484661
eigenvalues EBANDS = -567.40271897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27114912 eV
energy without entropy = -91.28599574 energy(sigma->0) = -91.27609799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3152588E-02 (-0.6568364E-04)
number of electron 50.0000200 magnetization
augmentation part 2.0562499 magnetization
Broyden mixing:
rms(total) = 0.36935E-02 rms(broyden)= 0.36911E-02
rms(prec ) = 0.60287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
5.3980 2.6556 2.3752 1.5303 0.9065 1.0824 1.0824 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3056.24740503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85777167
PAW double counting = 5878.16239358 -5816.69547650
entropy T*S EENTRO = 0.01490636
eigenvalues EBANDS = -566.72192680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27430171 eV
energy without entropy = -91.28920807 energy(sigma->0) = -91.27927050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1828140E-02 (-0.1873931E-04)
number of electron 50.0000200 magnetization
augmentation part 2.0557206 magnetization
Broyden mixing:
rms(total) = 0.40668E-02 rms(broyden)= 0.40663E-02
rms(prec ) = 0.54671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9640
6.1536 2.7850 2.3600 1.9143 1.1812 1.1812 0.9362 0.9362 1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3056.50252581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86280349
PAW double counting = 5880.41842297 -5818.95342833
entropy T*S EENTRO = 0.01488321
eigenvalues EBANDS = -566.47172041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27612985 eV
energy without entropy = -91.29101306 energy(sigma->0) = -91.28109092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1282790E-02 (-0.3617694E-04)
number of electron 50.0000200 magnetization
augmentation part 2.0570955 magnetization
Broyden mixing:
rms(total) = 0.17903E-02 rms(broyden)= 0.17874E-02
rms(prec ) = 0.25916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9996
6.8722 3.1820 2.5364 1.9627 1.1569 1.1569 1.1880 0.9407 0.9741 1.0131
1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3056.30695946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84620010
PAW double counting = 5871.92742516 -5810.45915598
entropy T*S EENTRO = 0.01484704
eigenvalues EBANDS = -566.65520451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27741264 eV
energy without entropy = -91.29225968 energy(sigma->0) = -91.28236165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4020911E-03 (-0.6260371E-05)
number of electron 50.0000200 magnetization
augmentation part 2.0572255 magnetization
Broyden mixing:
rms(total) = 0.14672E-02 rms(broyden)= 0.14668E-02
rms(prec ) = 0.18893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9731
6.9995 3.3050 2.5761 2.1672 1.5373 1.0923 1.0923 1.1102 1.1102 0.8911
0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3056.30780872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84571616
PAW double counting = 5872.58677377 -5811.11889104
entropy T*S EENTRO = 0.01487352
eigenvalues EBANDS = -566.65391343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27781473 eV
energy without entropy = -91.29268825 energy(sigma->0) = -91.28277257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.2606929E-03 (-0.4748477E-05)
number of electron 50.0000200 magnetization
augmentation part 2.0571031 magnetization
Broyden mixing:
rms(total) = 0.12609E-02 rms(broyden)= 0.12604E-02
rms(prec ) = 0.15633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0202
7.3303 4.0636 2.6039 2.4360 1.7985 1.1534 1.1534 1.0634 1.0634 0.9127
0.9127 0.8857 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3056.27442464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84403371
PAW double counting = 5872.48637798 -5811.01854537
entropy T*S EENTRO = 0.01488175
eigenvalues EBANDS = -566.68583389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27807542 eV
energy without entropy = -91.29295717 energy(sigma->0) = -91.28303601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8008419E-04 (-0.1087348E-05)
number of electron 50.0000200 magnetization
augmentation part 2.0569095 magnetization
Broyden mixing:
rms(total) = 0.60564E-03 rms(broyden)= 0.60549E-03
rms(prec ) = 0.77947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9988
7.5461 4.2359 2.6893 2.3381 1.8997 1.0134 1.0134 1.1497 1.1497 1.0814
1.0814 0.9265 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3056.28325759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84499322
PAW double counting = 5873.46974997 -5812.00231503
entropy T*S EENTRO = 0.01487528
eigenvalues EBANDS = -566.67763638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27815551 eV
energy without entropy = -91.29303079 energy(sigma->0) = -91.28311393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3193032E-04 (-0.1287648E-05)
number of electron 50.0000200 magnetization
augmentation part 2.0568297 magnetization
Broyden mixing:
rms(total) = 0.23911E-03 rms(broyden)= 0.23821E-03
rms(prec ) = 0.33295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
7.7675 4.5721 2.6797 2.6797 1.7311 1.7311 0.9651 0.9651 1.1244 1.1244
1.1123 1.1123 0.9132 0.9132 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3056.29018779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84564635
PAW double counting = 5873.72398052 -5812.25659921
entropy T*S EENTRO = 0.01486651
eigenvalues EBANDS = -566.67132884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27818744 eV
energy without entropy = -91.29305395 energy(sigma->0) = -91.28314294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2551748E-04 (-0.4334271E-06)
number of electron 50.0000200 magnetization
augmentation part 2.0568287 magnetization
Broyden mixing:
rms(total) = 0.31673E-03 rms(broyden)= 0.31668E-03
rms(prec ) = 0.39970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9895
7.8656 4.7667 2.6998 2.6998 1.8921 1.8921 0.9838 0.9838 1.1474 1.1474
1.0774 1.0774 0.9365 0.9365 0.8629 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3056.28360032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84529341
PAW double counting = 5873.80465226 -5812.33729293
entropy T*S EENTRO = 0.01486696
eigenvalues EBANDS = -566.67756736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27821296 eV
energy without entropy = -91.29307992 energy(sigma->0) = -91.28316861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5410525E-05 (-0.8134594E-07)
number of electron 50.0000200 magnetization
augmentation part 2.0568287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.72028382
-Hartree energ DENC = -3056.28623328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84545449
PAW double counting = 5873.95799349 -5812.49065417
entropy T*S EENTRO = 0.01486884
eigenvalues EBANDS = -566.67508276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27821837 eV
energy without entropy = -91.29308720 energy(sigma->0) = -91.28317464
--------------------------------------------------------------------------------------------------------
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 -79.6894 2 -79.6894 3 -79.7438 4 -79.7484 5 -93.1547
6 -93.1242 7 -93.1893 8 -93.1402 9 -39.7095 10 -39.6717
11 -39.6949 12 -39.6468 13 -39.7192 14 -39.7138 15 -40.4034
16 -39.6952 17 -39.6468 18 -40.4283
E-fermi : -5.7419 XC(G=0): -2.5862 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3230 2.00000
2 -23.8026 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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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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-16.762 20.568 0.054 0.026 -0.005 -0.068 -0.033 0.006
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-0.021 0.026 0.012 -10.252 0.062 -0.016 12.664 -0.083
0.004 -0.005 -0.038 0.062 -10.345 0.051 -0.083 12.789
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0.026 -0.033 -0.016 12.664 -0.083 0.021 -15.564 0.112
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total augmentation occupancy for first ion, spin component: 1
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0.148 0.138 2.264 -0.028 0.074 0.280 -0.017 0.052
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-0.006 -0.003 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ 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 80.11807 1231.30491 -222.70482 -62.96367 -54.72571 -725.51545
Hartree 790.62371 1685.82542 579.83550 -50.16440 -37.55856 -470.71111
E(xc) -204.61662 -204.03701 -204.72645 -0.03983 -0.09659 -0.65069
Local -1451.08174 -3477.80446 -942.12568 113.49259 88.89228 1171.44216
n-local 14.94365 14.59941 15.20767 -0.09810 0.18979 0.70752
augment 7.62043 6.94529 7.80148 0.00212 0.06389 0.78362
Kinetic 751.87476 733.66069 755.81589 -0.86828 3.31839 23.97223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9846710 -1.9726972 -3.3633636 -0.6395672 0.0834908 0.0282746
in kB -4.7819723 -3.1606107 -5.3887050 -1.0247001 0.1337671 0.0453009
external PRESSURE = -4.4437627 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
-----------------------------------------------------------------------------------------------
-.362E+02 0.190E+03 0.646E+02 0.378E+02 -.208E+03 -.731E+02 -.151E+01 0.174E+02 0.848E+01 -.656E-04 0.362E-03 0.312E-03
-.121E+03 -.437E+02 0.169E+03 0.123E+03 0.452E+02 -.189E+03 -.284E+01 -.152E+01 0.196E+02 0.191E-03 0.266E-03 -.763E-03
0.692E+02 0.641E+02 -.195E+03 -.641E+02 -.705E+02 0.215E+03 -.510E+01 0.636E+01 -.200E+02 0.115E-05 -.116E-04 0.679E-03
0.945E+02 -.151E+03 0.113E+02 -.107E+03 0.160E+03 -.190E+02 0.128E+02 -.964E+01 0.779E+01 -.115E-03 0.167E-03 0.249E-04
0.118E+03 0.139E+03 -.130E+02 -.121E+03 -.142E+03 0.127E+02 0.256E+01 0.219E+01 0.266E+00 -.944E-03 0.403E-03 0.103E-02
-.168E+03 0.773E+02 0.374E+02 0.172E+03 -.780E+02 -.374E+02 -.349E+01 0.658E+00 -.159E-01 0.669E-03 0.127E-02 -.521E-03
0.107E+03 -.868E+02 -.134E+03 -.109E+03 0.883E+02 0.137E+03 0.175E+01 -.139E+01 -.249E+01 0.243E-03 -.326E-03 -.104E-03
-.765E+02 -.154E+03 0.559E+02 0.787E+02 0.157E+03 -.568E+02 -.209E+01 -.280E+01 0.942E+00 -.479E-04 -.579E-03 -.823E-04
0.109E+02 0.418E+02 -.286E+02 -.109E+02 -.445E+02 0.304E+02 0.608E-01 0.264E+01 -.185E+01 -.762E-04 -.608E-04 0.938E-04
0.458E+02 0.143E+02 0.274E+02 -.482E+02 -.142E+02 -.294E+02 0.242E+01 -.116E+00 0.201E+01 -.103E-03 0.855E-05 0.309E-04
-.312E+02 0.246E+02 0.392E+02 0.326E+02 -.261E+02 -.418E+02 -.131E+01 0.136E+01 0.263E+01 0.802E-04 0.255E-04 -.116E-03
-.454E+02 0.734E+01 -.295E+02 0.474E+02 -.722E+01 0.319E+02 -.199E+01 -.142E+00 -.242E+01 0.922E-04 0.721E-04 0.566E-04
0.512E+02 -.148E+02 -.103E+02 -.543E+02 0.153E+02 0.101E+02 0.313E+01 -.529E+00 0.212E+00 -.348E-04 -.108E-04 0.506E-04
-.627E+01 -.237E+02 -.488E+02 0.750E+01 0.249E+02 0.514E+02 -.123E+01 -.121E+01 -.268E+01 0.184E-04 0.178E-04 0.547E-04
0.395E+01 -.207E+02 0.278E+02 -.229E+01 0.231E+02 -.323E+02 -.166E+01 -.217E+01 0.437E+01 0.312E-04 0.242E-05 0.330E-04
0.911E+00 -.320E+02 0.431E+02 -.163E+01 0.337E+02 -.458E+02 0.668E+00 -.172E+01 0.267E+01 0.256E-04 0.185E-04 -.526E-04
-.397E+02 -.325E+02 -.192E+02 0.419E+02 0.339E+02 0.210E+02 -.218E+01 -.141E+01 -.175E+01 -.581E-05 0.313E-05 0.126E-04
0.207E+02 -.108E+02 -.107E+02 -.225E+02 0.857E+01 0.152E+02 0.171E+01 0.221E+01 -.436E+01 0.404E-04 0.368E-05 0.387E-04
-----------------------------------------------------------------------------------------------
-.172E+01 -.102E+02 -.135E+02 -.320E-13 -.444E-13 0.142E-13 0.172E+01 0.102E+02 0.135E+02 -.296E-07 0.164E-02 0.778E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71413 2.18976 4.89749 0.080755 0.066064 -0.041850
5.61143 4.59652 4.00452 -0.014692 -0.021808 0.055570
3.28614 3.51799 6.78237 -0.009364 -0.048265 -0.055465
3.69038 5.84113 5.44476 0.001952 -0.084006 0.019833
3.32730 2.20861 5.77839 0.002968 -0.002095 0.000218
6.03034 3.07092 4.44681 -0.032117 -0.042566 0.015899
2.98781 5.13589 6.75800 0.033132 0.092823 -0.048832
5.04812 6.04595 4.53425 0.088686 -0.022424 0.032309
3.29619 0.99370 6.62932 -0.008045 -0.010576 0.002157
2.17559 2.26872 4.83265 0.007445 -0.012631 0.027996
6.63358 2.43883 3.25030 0.005975 -0.093814 0.009654
6.97621 3.14002 5.59738 0.016084 -0.016793 -0.008313
1.52281 5.38265 6.65847 0.032848 -0.007834 -0.012534
3.56439 5.70488 8.00583 -0.002204 -0.004801 -0.012814
3.32756 8.47809 4.18488 0.011237 0.232989 -0.178560
4.73549 6.83399 3.31966 -0.051264 -0.028603 0.017882
6.08776 6.71439 5.37136 -0.020649 -0.019769 -0.007707
3.08564 8.16313 4.81413 -0.142746 0.024110 0.184556
-----------------------------------------------------------------------------------
total drift: 0.004119 -0.001317 0.004786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2782183658 eV
energy without entropy= -91.2930872019 energy(sigma->0) = -91.28317464
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.214
2 1.237 2.973 0.005 4.215
3 1.238 2.967 0.005 4.210
4 1.235 2.973 0.005 4.213
5 0.673 0.955 0.303 1.931
6 0.672 0.957 0.305 1.934
7 0.673 0.954 0.303 1.931
8 0.673 0.955 0.304 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
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): 158.944
User time (sec): 157.696
System time (sec): 1.248
Elapsed time (sec): 159.249
Maximum memory used (kb): 895480.
Average memory used (kb): N/A
Minor page faults: 150546
Major page faults: 0
Voluntary context switches: 4147