iterations/neb0_image07_iter144_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:12:05
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 0.237 0.493- 6 1.63 5 1.64
2 0.594 0.468 0.418- 6 1.64 8 1.66
3 0.314 0.351 0.679- 7 1.64 5 1.65
4 0.357 0.558 0.516- 7 1.65 8 1.65
5 0.332 0.223 0.577- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.612 0.308 0.450- 12 1.48 11 1.48 1 1.63 2 1.64
7 0.293 0.513 0.662- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.498 0.601 0.444- 16 1.48 17 1.49 4 1.65 2 1.66
9 0.336 0.099 0.660- 5 1.49
10 0.218 0.217 0.481- 5 1.50
11 0.661 0.235 0.331- 6 1.48
12 0.708 0.293 0.561- 6 1.48
13 0.150 0.546 0.658- 7 1.48
14 0.368 0.585 0.767- 7 1.48
15 0.349 0.869 0.472- 18 0.76
16 0.450 0.668 0.321- 8 1.48
17 0.579 0.692 0.530- 8 1.49
18 0.318 0.813 0.512- 15 0.76
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)
0.471412340 0.236579610 0.492685120
0.594363520 0.467596940 0.417964000
0.313938850 0.351326370 0.678895500
0.357112140 0.557618840 0.516498490
0.331543130 0.222667560 0.577454360
0.612277050 0.307570290 0.449882500
0.293298000 0.513120710 0.661623510
0.498433870 0.600746850 0.443626080
0.335603150 0.098716740 0.660159480
0.217515160 0.216826380 0.480862720
0.661403640 0.235368540 0.330641400
0.708251830 0.292541020 0.561218410
0.149576260 0.546173090 0.657985110
0.368234300 0.584618620 0.767177540
0.349358470 0.868836410 0.471875290
0.450367440 0.667612840 0.320757480
0.579297580 0.692063670 0.529789840
0.318099290 0.812533370 0.511961050
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)
0.47141234 0.23657961 0.49268512
0.59436352 0.46759694 0.41796400
0.31393885 0.35132637 0.67889550
0.35711214 0.55761884 0.51649849
0.33154313 0.22266756 0.57745436
0.61227705 0.30757029 0.44988250
0.29329800 0.51312071 0.66162351
0.49843387 0.60074685 0.44362608
0.33560315 0.09871674 0.66015948
0.21751516 0.21682638 0.48086272
0.66140364 0.23536854 0.33064140
0.70825183 0.29254102 0.56121841
0.14957626 0.54617309 0.65798511
0.36823430 0.58461862 0.76717754
0.34935847 0.86883641 0.47187529
0.45036744 0.66761284 0.32075748
0.57929758 0.69206367 0.52978984
0.31809929 0.81253337 0.51196105
position of ions in cartesian coordinates (Angst):
4.71412340 2.36579610 4.92685120
5.94363520 4.67596940 4.17964000
3.13938850 3.51326370 6.78895500
3.57112140 5.57618840 5.16498490
3.31543130 2.22667560 5.77454360
6.12277050 3.07570290 4.49882500
2.93298000 5.13120710 6.61623510
4.98433870 6.00746850 4.43626080
3.35603150 0.98716740 6.60159480
2.17515160 2.16826380 4.80862720
6.61403640 2.35368540 3.30641400
7.08251830 2.92541020 5.61218410
1.49576260 5.46173090 6.57985110
3.68234300 5.84618620 7.67177540
3.49358470 8.68836410 4.71875290
4.50367440 6.67612840 3.20757480
5.79297580 6.92063670 5.29789840
3.18099290 8.12533370 5.11961050
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3724016E+03 (-0.1431813E+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 = 1111.00930060
-Hartree energ DENC = -2901.89316131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22754594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00882859
eigenvalues EBANDS = -269.65811557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.40155907 eV
energy without entropy = 372.41038766 energy(sigma->0) = 372.40450193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3685747E+03 (-0.3562806E+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 = 1111.00930060
-Hartree energ DENC = -2901.89316131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22754594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01052448
eigenvalues EBANDS = -638.25214168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.82688603 eV
energy without entropy = 3.81636155 energy(sigma->0) = 3.82337787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003030E+03 (-0.9997988E+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 = 1111.00930060
-Hartree energ DENC = -2901.89316131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22754594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01530787
eigenvalues EBANDS = -738.55987971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47606861 eV
energy without entropy = -96.49137648 energy(sigma->0) = -96.48117123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4569780E+01 (-0.4556303E+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 = 1111.00930060
-Hartree energ DENC = -2901.89316131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22754594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01824272
eigenvalues EBANDS = -743.13259449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04584854 eV
energy without entropy = -101.06409126 energy(sigma->0) = -101.05192945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9212664E-01 (-0.9207662E-01)
number of electron 50.0000001 magnetization
augmentation part 2.6939723 magnetization
Broyden mixing:
rms(total) = 0.22685E+01 rms(broyden)= 0.22676E+01
rms(prec ) = 0.27700E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -2901.89316131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22754594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01793993
eigenvalues EBANDS = -743.22441834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13797518 eV
energy without entropy = -101.15591511 energy(sigma->0) = -101.14395516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8611844E+01 (-0.3061855E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1279364 magnetization
Broyden mixing:
rms(total) = 0.11876E+01 rms(broyden)= 0.11872E+01
rms(prec ) = 0.13199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3003.48346727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02121379
PAW double counting = 3157.60123817 -3095.98600008
entropy T*S EENTRO = 0.01697467
eigenvalues EBANDS = -638.34054230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52613122 eV
energy without entropy = -92.54310589 energy(sigma->0) = -92.53178945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8593136E+00 (-0.1696374E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0414051 magnetization
Broyden mixing:
rms(total) = 0.47991E+00 rms(broyden)= 0.47984E+00
rms(prec ) = 0.58396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1130 1.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3030.13934216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19043741
PAW double counting = 4877.13973847 -4815.65409315
entropy T*S EENTRO = 0.01493531
eigenvalues EBANDS = -612.86294533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66681764 eV
energy without entropy = -91.68175295 energy(sigma->0) = -91.67179608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3756868E+00 (-0.5442215E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0610161 magnetization
Broyden mixing:
rms(total) = 0.16243E+00 rms(broyden)= 0.16242E+00
rms(prec ) = 0.22160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1933 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3045.86592007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48435834
PAW double counting = 5650.14640822 -5588.67232126
entropy T*S EENTRO = 0.01342901
eigenvalues EBANDS = -598.04153691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29113087 eV
energy without entropy = -91.30455988 energy(sigma->0) = -91.29560721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8183420E-01 (-0.1274948E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0627545 magnetization
Broyden mixing:
rms(total) = 0.42419E-01 rms(broyden)= 0.42399E-01
rms(prec ) = 0.85698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
2.4300 1.0957 1.0957 1.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3061.63918799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47640564
PAW double counting = 5949.42836835 -5888.00929683
entropy T*S EENTRO = 0.01313358
eigenvalues EBANDS = -583.12317121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20929667 eV
energy without entropy = -91.22243025 energy(sigma->0) = -91.21367453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9029967E-02 (-0.4176944E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0528768 magnetization
Broyden mixing:
rms(total) = 0.29305E-01 rms(broyden)= 0.29294E-01
rms(prec ) = 0.52911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
2.5100 2.5100 0.9602 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3071.36702255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85566659
PAW double counting = 5964.83265598 -5903.42686789
entropy T*S EENTRO = 0.01321035
eigenvalues EBANDS = -573.75236098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20026671 eV
energy without entropy = -91.21347705 energy(sigma->0) = -91.20467015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4649453E-02 (-0.1216029E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0597932 magnetization
Broyden mixing:
rms(total) = 0.14934E-01 rms(broyden)= 0.14926E-01
rms(prec ) = 0.30126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
2.7398 1.9563 1.8024 0.9578 1.1625 1.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3073.00728934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77377954
PAW double counting = 5881.32253039 -5819.87012611
entropy T*S EENTRO = 0.01325641
eigenvalues EBANDS = -572.08151884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20491616 eV
energy without entropy = -91.21817256 energy(sigma->0) = -91.20933496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2643796E-02 (-0.2402534E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0592397 magnetization
Broyden mixing:
rms(total) = 0.97281E-02 rms(broyden)= 0.97274E-02
rms(prec ) = 0.19203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
3.5193 2.5171 2.0423 1.1533 1.1533 0.9566 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3075.76103295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87254103
PAW double counting = 5903.59572334 -5842.14373423
entropy T*S EENTRO = 0.01320917
eigenvalues EBANDS = -569.42871811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20755995 eV
energy without entropy = -91.22076913 energy(sigma->0) = -91.21196301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3875365E-02 (-0.1585153E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0575386 magnetization
Broyden mixing:
rms(total) = 0.46841E-02 rms(broyden)= 0.46811E-02
rms(prec ) = 0.93494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
3.8963 2.4791 2.2194 0.9385 1.1420 1.1420 1.1555 1.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3077.62674388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89217949
PAW double counting = 5901.18393256 -5839.72946411
entropy T*S EENTRO = 0.01320397
eigenvalues EBANDS = -567.58899515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21143532 eV
energy without entropy = -91.22463929 energy(sigma->0) = -91.21583664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2822796E-02 (-0.4956457E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0579587 magnetization
Broyden mixing:
rms(total) = 0.30250E-02 rms(broyden)= 0.30235E-02
rms(prec ) = 0.58692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
5.3006 2.5950 2.4099 0.9203 1.2217 1.1932 1.1932 1.1137 1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3078.06667298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89252366
PAW double counting = 5903.41046385 -5841.95578673
entropy T*S EENTRO = 0.01325652
eigenvalues EBANDS = -567.15249423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21425811 eV
energy without entropy = -91.22751464 energy(sigma->0) = -91.21867696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2060037E-02 (-0.3176204E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0568789 magnetization
Broyden mixing:
rms(total) = 0.32244E-02 rms(broyden)= 0.32233E-02
rms(prec ) = 0.46766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
5.8720 2.7234 2.2519 2.0166 0.9589 0.9589 1.1245 1.1245 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3078.46511092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90275956
PAW double counting = 5909.15272791 -5847.70175601
entropy T*S EENTRO = 0.01326762
eigenvalues EBANDS = -566.76265811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21631815 eV
energy without entropy = -91.22958577 energy(sigma->0) = -91.22074069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1228508E-02 (-0.1855088E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0576218 magnetization
Broyden mixing:
rms(total) = 0.83563E-03 rms(broyden)= 0.83403E-03
rms(prec ) = 0.18289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0432
6.9191 3.2794 2.5531 1.9757 1.4399 0.9462 0.9462 1.1510 1.1510 1.0570
1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3078.33146314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88814223
PAW double counting = 5903.22933310 -5841.77604059
entropy T*S EENTRO = 0.01325991
eigenvalues EBANDS = -566.88522998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21754666 eV
energy without entropy = -91.23080657 energy(sigma->0) = -91.22196663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.6329129E-03 (-0.5707767E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0577670 magnetization
Broyden mixing:
rms(total) = 0.99900E-03 rms(broyden)= 0.99874E-03
rms(prec ) = 0.13771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0857
7.2565 3.7284 2.5981 2.2952 1.7817 1.0862 1.0862 1.1335 1.1335 0.9400
0.9944 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3078.31304206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88705775
PAW double counting = 5903.61946138 -5842.16592368
entropy T*S EENTRO = 0.01326219
eigenvalues EBANDS = -566.90344695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21817957 eV
energy without entropy = -91.23144176 energy(sigma->0) = -91.22260030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2506700E-03 (-0.2599492E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0576949 magnetization
Broyden mixing:
rms(total) = 0.51649E-03 rms(broyden)= 0.51633E-03
rms(prec ) = 0.67743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1236
7.5320 4.2038 2.6816 2.6816 1.7172 1.4748 1.0662 1.0662 1.1676 1.1676
0.9865 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3078.28804519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88610103
PAW double counting = 5903.44579578 -5841.99226790
entropy T*S EENTRO = 0.01327124
eigenvalues EBANDS = -566.92773699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21843024 eV
energy without entropy = -91.23170148 energy(sigma->0) = -91.22285399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7071811E-04 (-0.1236047E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0575444 magnetization
Broyden mixing:
rms(total) = 0.45712E-03 rms(broyden)= 0.45692E-03
rms(prec ) = 0.58090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0720
7.7232 4.4897 2.6601 2.5147 1.7350 1.5903 1.0962 1.0962 1.1645 1.1645
0.9763 0.9763 0.9102 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3078.29785668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88684950
PAW double counting = 5904.07374022 -5842.62048456
entropy T*S EENTRO = 0.01327079
eigenvalues EBANDS = -566.91847203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21850096 eV
energy without entropy = -91.23177175 energy(sigma->0) = -91.22292456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8597602E-05 (-0.2367065E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0575444 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.00930060
-Hartree energ DENC = -3078.30487633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88731571
PAW double counting = 5904.28815740 -5842.83496374
entropy T*S EENTRO = 0.01326667
eigenvalues EBANDS = -566.91186106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21850956 eV
energy without entropy = -91.23177623 energy(sigma->0) = -91.22293178
--------------------------------------------------------------------------------------------------------
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 -79.6996 2 -79.7117 3 -79.7279 4 -79.6898 5 -93.1606
6 -93.0763 7 -93.1530 8 -93.1840 9 -39.6586 10 -39.6231
11 -39.6439 12 -39.5827 13 -39.8498 14 -39.8331 15 -40.4841
16 -39.7540 17 -39.6543 18 -40.5238
E-fermi : -5.6996 XC(G=0): -2.5705 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3476 2.00000
2 -23.8114 2.00000
3 -23.7636 2.00000
4 -23.2373 2.00000
5 -14.2445 2.00000
6 -13.1158 2.00000
7 -12.9627 2.00000
8 -11.0362 2.00000
9 -10.4178 2.00000
10 -9.6300 2.00000
11 -9.5089 2.00000
12 -9.2661 2.00000
13 -9.2116 2.00000
14 -8.9151 2.00000
15 -8.7511 2.00000
16 -8.5641 2.00000
17 -8.1424 2.00000
18 -7.6755 2.00000
19 -7.5268 2.00000
20 -7.2070 2.00000
21 -6.9920 2.00000
22 -6.8361 2.00000
23 -6.2363 2.00098
24 -6.1772 2.00377
25 -5.8651 1.99336
26 0.1989 0.00000
27 0.3409 0.00000
28 0.4655 0.00000
29 0.5824 0.00000
30 0.7510 0.00000
31 1.2264 0.00000
32 1.3821 0.00000
33 1.4938 0.00000
34 1.6295 0.00000
35 1.8020 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3481 2.00000
2 -23.8119 2.00000
3 -23.7640 2.00000
4 -23.2378 2.00000
5 -14.2447 2.00000
6 -13.1162 2.00000
7 -12.9630 2.00000
8 -11.0367 2.00000
9 -10.4166 2.00000
10 -9.6318 2.00000
11 -9.5081 2.00000
12 -9.2678 2.00000
13 -9.2128 2.00000
14 -8.9155 2.00000
15 -8.7506 2.00000
16 -8.5650 2.00000
17 -8.1430 2.00000
18 -7.6767 2.00000
19 -7.5275 2.00000
20 -7.2071 2.00000
21 -6.9929 2.00000
22 -6.8369 2.00000
23 -6.2361 2.00099
24 -6.1774 2.00375
25 -5.8701 2.00437
26 0.2811 0.00000
27 0.3621 0.00000
28 0.4887 0.00000
29 0.6952 0.00000
30 0.7436 0.00000
31 0.9993 0.00000
32 1.2800 0.00000
33 1.4716 0.00000
34 1.7033 0.00000
35 1.7383 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3480 2.00000
2 -23.8119 2.00000
3 -23.7640 2.00000
4 -23.2378 2.00000
5 -14.2438 2.00000
6 -13.1184 2.00000
7 -12.9638 2.00000
8 -11.0355 2.00000
9 -10.3680 2.00000
10 -9.6670 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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.028 -0.020 -0.001 0.036 0.025 0.001
-16.767 20.574 0.036 0.026 0.001 -0.045 -0.032 -0.001
-0.028 0.036 -10.242 0.014 -0.042 12.651 -0.019 0.056
-0.020 0.026 0.014 -10.249 0.062 -0.019 12.660 -0.082
-0.001 0.001 -0.042 0.062 -10.355 0.056 -0.082 12.801
0.036 -0.045 12.651 -0.019 0.056 -15.545 0.026 -0.075
0.025 -0.032 -0.019 12.660 -0.082 0.026 -15.557 0.111
0.001 -0.001 0.056 -0.082 12.801 -0.075 0.111 -15.747
total augmentation occupancy for first ion, spin component: 1
3.027 0.583 0.099 0.069 0.005 0.040 0.028 0.002
0.583 0.140 0.091 0.065 0.002 0.018 0.013 0.001
0.099 0.091 2.257 -0.030 0.081 0.272 -0.020 0.056
0.069 0.065 -0.030 2.294 -0.121 -0.020 0.286 -0.084
0.005 0.002 0.081 -0.121 2.496 0.056 -0.084 0.428
0.040 0.018 0.272 -0.020 0.056 0.037 -0.006 0.016
0.028 0.013 -0.020 0.286 -0.084 -0.006 0.041 -0.024
0.002 0.001 0.056 -0.084 0.428 0.016 -0.024 0.082
------------------------ 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 293.51427 1172.17057 -354.67767 -56.19273 -110.07994 -711.00962
Hartree 955.05010 1638.72396 484.51552 -48.40829 -72.54589 -463.17511
E(xc) -204.56241 -204.08450 -204.89652 0.03106 -0.15535 -0.66534
Local -1824.65911 -3371.82910 -719.14082 106.98909 177.00941 1149.83137
n-local 15.79530 15.26866 14.34040 -0.50699 0.59987 1.65238
augment 7.38803 6.96119 7.99625 -0.00522 0.08876 0.67965
Kinetic 746.79035 732.48635 762.74948 -1.70444 5.01918 22.22205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1504083 -2.7698073 -1.5803041 0.2024888 -0.0639620 -0.4646287
in kB -5.0475127 -4.4377224 -2.5319274 0.3244230 -0.1024785 -0.7444176
external PRESSURE = -4.0057209 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.177E+03 0.650E+02 0.312E+02 -.189E+03 -.732E+02 0.107E+00 0.114E+02 0.829E+01 -.176E-03 -.115E-02 -.600E-03
-.178E+03 -.646E+02 0.122E+03 0.192E+03 0.709E+02 -.132E+03 -.151E+02 -.595E+01 0.102E+02 -.305E-03 -.844E-04 -.268E-03
0.879E+02 0.655E+02 -.210E+03 -.868E+02 -.726E+02 0.232E+03 -.118E+01 0.684E+01 -.222E+02 0.351E-03 -.138E-03 0.598E-03
0.119E+03 -.122E+03 0.637E+02 -.134E+03 0.122E+03 -.781E+02 0.152E+02 -.549E+00 0.144E+02 -.701E-03 0.307E-04 -.424E-03
0.109E+03 0.151E+03 -.107E+02 -.111E+03 -.153E+03 0.105E+02 0.251E+01 0.231E+01 0.165E+00 0.126E-02 0.203E-03 -.447E-03
-.163E+03 0.874E+02 0.403E+02 0.166E+03 -.898E+02 -.399E+02 -.331E+01 0.232E+01 -.405E+00 -.139E-02 -.127E-02 0.373E-03
0.104E+03 -.104E+03 -.135E+03 -.105E+03 0.106E+03 0.136E+03 0.880E+00 -.202E+01 -.147E+01 0.379E-03 0.519E-06 -.555E-03
-.611E+02 -.157E+03 0.703E+02 0.609E+02 0.161E+03 -.703E+02 0.349E+00 -.424E+01 0.163E+00 -.123E-02 0.363E-03 0.400E-03
0.816E+01 0.423E+02 -.279E+02 -.803E+01 -.449E+02 0.297E+02 -.737E-01 0.265E+01 -.176E+01 0.562E-04 -.162E-03 0.219E-04
0.441E+02 0.181E+02 0.280E+02 -.464E+02 -.182E+02 -.300E+02 0.239E+01 0.143E+00 0.202E+01 0.103E-04 -.206E-04 -.666E-04
-.281E+02 0.274E+02 0.397E+02 0.292E+02 -.290E+02 -.426E+02 -.108E+01 0.162E+01 0.259E+01 -.146E-04 -.168E-03 -.163E-03
-.440E+02 0.135E+02 -.293E+02 0.462E+02 -.138E+02 0.319E+02 -.209E+01 0.344E+00 -.242E+01 0.172E-04 -.477E-04 0.151E-03
0.504E+02 -.182E+02 -.118E+02 -.538E+02 0.189E+02 0.118E+02 0.318E+01 -.728E+00 0.105E+00 -.661E-04 0.350E-04 0.598E-04
-.109E+02 -.288E+02 -.467E+02 0.125E+02 0.304E+02 0.492E+02 -.166E+01 -.158E+01 -.228E+01 0.549E-04 0.132E-03 0.895E-04
-.618E+00 -.238E+02 0.159E+02 0.252E+01 0.273E+02 -.183E+02 -.202E+01 -.368E+01 0.262E+01 0.130E-03 0.807E-04 0.143E-04
0.675E+01 -.299E+02 0.457E+02 -.758E+01 0.313E+02 -.487E+02 0.115E+01 -.150E+01 0.264E+01 -.557E-04 0.116E-03 -.943E-04
-.323E+02 -.384E+02 -.190E+02 0.339E+02 0.403E+02 0.207E+02 -.172E+01 -.192E+01 -.180E+01 -.841E-04 0.165E-03 0.934E-04
0.201E+02 -.574E+01 -.895E+01 -.221E+02 0.235E+01 0.114E+02 0.208E+01 0.366E+01 -.261E+01 0.866E-04 -.334E-04 0.938E-04
-----------------------------------------------------------------------------------------------
0.352E+00 -.917E+01 -.831E+01 -.142E-13 -.435E-13 0.426E-13 -.380E+00 0.917E+01 0.831E+01 -.167E-02 -.194E-02 -.723E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71412 2.36580 4.92685 -0.293403 -0.130552 0.041852
5.94364 4.67597 4.17964 -0.422365 0.386264 -0.164888
3.13939 3.51326 6.78896 -0.094237 -0.173163 0.179882
3.57112 5.57619 5.16498 0.055745 0.016982 0.074557
3.31543 2.22668 5.77454 0.017545 -0.152357 -0.056969
6.12277 3.07570 4.49883 0.053472 -0.092650 0.032709
2.93298 5.13121 6.61624 0.207327 0.026146 -0.298148
4.98434 6.00747 4.43626 0.158197 -0.245123 0.163539
3.35603 0.98717 6.60159 0.059192 0.117035 -0.012892
2.17515 2.16826 4.80863 0.099671 0.056077 0.041584
6.61404 2.35369 3.30641 0.032609 0.078262 -0.212068
7.08252 2.92541 5.61218 0.148000 0.044793 0.186191
1.49576 5.46173 6.57985 -0.187433 0.043278 0.074752
3.68234 5.84619 7.67178 -0.013921 0.000193 0.260893
3.49358 8.68836 4.71875 -0.117068 -0.117167 0.144701
4.50367 6.67613 3.20757 0.320468 -0.111685 -0.281682
5.79298 6.92064 5.29790 -0.090690 -0.012702 -0.026742
3.18099 8.12533 5.11961 0.066890 0.266368 -0.147272
-----------------------------------------------------------------------------------
total drift: -0.030000 0.002106 -0.000370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2185095582 eV
energy without entropy= -91.2317762293 energy(sigma->0) = -91.22293178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.221
2 1.236 2.967 0.005 4.208
3 1.239 2.969 0.006 4.214
4 1.238 2.970 0.005 4.214
5 0.671 0.953 0.304 1.928
6 0.672 0.963 0.314 1.950
7 0.677 0.968 0.308 1.953
8 0.674 0.947 0.297 1.918
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 149.320
User time (sec): 148.444
System time (sec): 0.876
Elapsed time (sec): 149.860
Maximum memory used (kb): 890472.
Average memory used (kb): N/A
Minor page faults: 161255
Major page faults: 0
Voluntary context switches: 4314