./iterations/neb0_image07_iter299_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 10:27:19
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 0.482 0.202 0.503- 6 1.64 5 1.65
2 0.561 0.450 0.439- 8 1.62 6 1.63
3 0.320 0.362 0.645- 5 1.63 7 1.65
4 0.353 0.596 0.517- 7 1.64 8 1.65
5 0.340 0.212 0.585- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.609 0.295 0.456- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.289 0.523 0.650- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.497 0.599 0.436- 16 1.48 17 1.49 2 1.62 4 1.65
9 0.342 0.117 0.700- 5 1.49
10 0.231 0.179 0.489- 5 1.49
11 0.659 0.249 0.324- 6 1.49
12 0.714 0.288 0.562- 6 1.49
13 0.142 0.543 0.655- 7 1.49
14 0.352 0.580 0.772- 7 1.49
15 0.345 0.892 0.473- 18 0.75
16 0.471 0.637 0.295- 8 1.48
17 0.595 0.691 0.498- 8 1.49
18 0.308 0.859 0.529- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.482371370 0.202129840 0.502708430
0.561363810 0.449782190 0.439491680
0.320155630 0.361967000 0.645483410
0.353076770 0.595857730 0.517107060
0.339708560 0.211796330 0.585442810
0.608978560 0.294982010 0.456479660
0.289102390 0.523455810 0.650227840
0.496562500 0.598758790 0.436020410
0.342034540 0.117061940 0.700075130
0.231213320 0.179458330 0.488867530
0.658655090 0.248979020 0.324238240
0.713619420 0.287994140 0.561812940
0.141789910 0.543075670 0.655133150
0.352096390 0.579656070 0.772398490
0.345087560 0.891613180 0.472779470
0.470929920 0.636544340 0.295050220
0.595284300 0.690759280 0.498484510
0.308055700 0.858646310 0.529256790
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)
0.48237137 0.20212984 0.50270843
0.56136381 0.44978219 0.43949168
0.32015563 0.36196700 0.64548341
0.35307677 0.59585773 0.51710706
0.33970856 0.21179633 0.58544281
0.60897856 0.29498201 0.45647966
0.28910239 0.52345581 0.65022784
0.49656250 0.59875879 0.43602041
0.34203454 0.11706194 0.70007513
0.23121332 0.17945833 0.48886753
0.65865509 0.24897902 0.32423824
0.71361942 0.28799414 0.56181294
0.14178991 0.54307567 0.65513315
0.35209639 0.57965607 0.77239849
0.34508756 0.89161318 0.47277947
0.47092992 0.63654434 0.29505022
0.59528430 0.69075928 0.49848451
0.30805570 0.85864631 0.52925679
position of ions in cartesian coordinates (Angst):
4.82371370 2.02129840 5.02708430
5.61363810 4.49782190 4.39491680
3.20155630 3.61967000 6.45483410
3.53076770 5.95857730 5.17107060
3.39708560 2.11796330 5.85442810
6.08978560 2.94982010 4.56479660
2.89102390 5.23455810 6.50227840
4.96562500 5.98758790 4.36020410
3.42034540 1.17061940 7.00075130
2.31213320 1.79458330 4.88867530
6.58655090 2.48979020 3.24238240
7.13619420 2.87994140 5.61812940
1.41789910 5.43075670 6.55133150
3.52096390 5.79656070 7.72398490
3.45087560 8.91613180 4.72779470
4.70929920 6.36544340 2.95050220
5.95284300 6.90759280 4.98484510
3.08055700 8.58646310 5.29256790
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
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) : 0.3734481E+03 (-0.1432755E+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 = 1116.56624329
-Hartree energ DENC = -2905.77911254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20050411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00341023
eigenvalues EBANDS = -270.26780011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.44806297 eV
energy without entropy = 373.44465274 energy(sigma->0) = 373.44692623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3695622E+03 (-0.3584548E+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 = 1116.56624329
-Hartree energ DENC = -2905.77911254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20050411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00588800
eigenvalues EBANDS = -639.83249395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88584690 eV
energy without entropy = 3.87995890 energy(sigma->0) = 3.88388423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1004051E+03 (-0.1000762E+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 = 1116.56624329
-Hartree energ DENC = -2905.77911254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20050411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01371707
eigenvalues EBANDS = -740.24539601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.51922608 eV
energy without entropy = -96.53294315 energy(sigma->0) = -96.52379844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4737456E+01 (-0.4725222E+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 = 1116.56624329
-Hartree energ DENC = -2905.77911254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20050411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01665039
eigenvalues EBANDS = -744.98578503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25668179 eV
energy without entropy = -101.27333218 energy(sigma->0) = -101.26223192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9300037E-01 (-0.9295953E-01)
number of electron 50.0000102 magnetization
augmentation part 2.7138652 magnetization
Broyden mixing:
rms(total) = 0.22896E+01 rms(broyden)= 0.22887E+01
rms(prec ) = 0.27922E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -2905.77911254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20050411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01640009
eigenvalues EBANDS = -745.07853510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34968216 eV
energy without entropy = -101.36608225 energy(sigma->0) = -101.35514886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8745067E+01 (-0.3105293E+01)
number of electron 50.0000089 magnetization
augmentation part 2.1506476 magnetization
Broyden mixing:
rms(total) = 0.11980E+01 rms(broyden)= 0.11977E+01
rms(prec ) = 0.13310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
1.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3008.58219763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04182492
PAW double counting = 3181.24695179 -3119.66501552
entropy T*S EENTRO = 0.01893336
eigenvalues EBANDS = -638.86650618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60461478 eV
energy without entropy = -92.62354814 energy(sigma->0) = -92.61092590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8883232E+00 (-0.1733857E+00)
number of electron 50.0000087 magnetization
augmentation part 2.0611112 magnetization
Broyden mixing:
rms(total) = 0.47865E+00 rms(broyden)= 0.47858E+00
rms(prec ) = 0.58304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1158 1.4373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3036.14085694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27879128
PAW double counting = 4947.73346258 -4886.30306404
entropy T*S EENTRO = 0.01603294
eigenvalues EBANDS = -612.50205186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71629156 eV
energy without entropy = -91.73232450 energy(sigma->0) = -91.72163587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3816040E+00 (-0.5267178E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0792496 magnetization
Broyden mixing:
rms(total) = 0.16499E+00 rms(broyden)= 0.16498E+00
rms(prec ) = 0.22541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2014 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3051.97184579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57460843
PAW double counting = 5718.00317616 -5656.59104159
entropy T*S EENTRO = 0.01409561
eigenvalues EBANDS = -597.56507482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33468751 eV
energy without entropy = -91.34878312 energy(sigma->0) = -91.33938605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8797849E-01 (-0.1342313E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0818060 magnetization
Broyden mixing:
rms(total) = 0.42647E-01 rms(broyden)= 0.42627E-01
rms(prec ) = 0.87337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
2.4539 1.0980 1.0980 1.7339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3068.04537126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58648782
PAW double counting = 6030.98174136 -5969.62418955
entropy T*S EENTRO = 0.01391377
eigenvalues EBANDS = -582.36068565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24670902 eV
energy without entropy = -91.26062280 energy(sigma->0) = -91.25134695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9559553E-02 (-0.4869230E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0712206 magnetization
Broyden mixing:
rms(total) = 0.30928E-01 rms(broyden)= 0.30917E-01
rms(prec ) = 0.54109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
2.4911 2.4911 0.9578 1.1745 1.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3078.55089867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98585888
PAW double counting = 6039.65166336 -5978.30812053
entropy T*S EENTRO = 0.01424397
eigenvalues EBANDS = -572.23129096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23714947 eV
energy without entropy = -91.25139344 energy(sigma->0) = -91.24189746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.5019523E-02 (-0.1564955E-02)
number of electron 50.0000087 magnetization
augmentation part 2.0794250 magnetization
Broyden mixing:
rms(total) = 0.16327E-01 rms(broyden)= 0.16318E-01
rms(prec ) = 0.31549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
2.7750 2.2198 1.6147 0.9458 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3079.53534978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87222801
PAW double counting = 5955.72582158 -5894.32941867
entropy T*S EENTRO = 0.01419931
eigenvalues EBANDS = -571.19104393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24216899 eV
energy without entropy = -91.25636830 energy(sigma->0) = -91.24690210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2480966E-02 (-0.2775655E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0794175 magnetization
Broyden mixing:
rms(total) = 0.12313E-01 rms(broyden)= 0.12313E-01
rms(prec ) = 0.20982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8533
3.9858 2.5547 2.0926 0.9501 1.0498 1.1702 1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3082.49243351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97219760
PAW double counting = 5974.20793472 -5912.81143997
entropy T*S EENTRO = 0.01418826
eigenvalues EBANDS = -568.33649154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24464996 eV
energy without entropy = -91.25883822 energy(sigma->0) = -91.24937938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4320037E-02 (-0.3848665E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0747175 magnetization
Broyden mixing:
rms(total) = 0.67005E-02 rms(broyden)= 0.66929E-02
rms(prec ) = 0.10567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
4.2299 2.5310 2.1765 1.1268 1.1268 1.1208 0.9573 0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3084.83857233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01863162
PAW double counting = 5984.85457014 -5923.46352037
entropy T*S EENTRO = 0.01424526
eigenvalues EBANDS = -566.03571880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24897000 eV
energy without entropy = -91.26321526 energy(sigma->0) = -91.25371842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2759069E-02 (-0.7599658E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0762776 magnetization
Broyden mixing:
rms(total) = 0.26754E-02 rms(broyden)= 0.26733E-02
rms(prec ) = 0.53261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
5.7507 2.7201 2.3405 1.6397 0.9504 1.0951 1.0951 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3084.85854600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00209217
PAW double counting = 5981.81109052 -5920.41625221
entropy T*S EENTRO = 0.01427897
eigenvalues EBANDS = -566.00578700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25172907 eV
energy without entropy = -91.26600804 energy(sigma->0) = -91.25648872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2356151E-02 (-0.3131907E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0766264 magnetization
Broyden mixing:
rms(total) = 0.20000E-02 rms(broyden)= 0.19994E-02
rms(prec ) = 0.33589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9915
6.2901 2.8451 2.3087 2.0951 0.9816 0.9816 1.1622 1.1622 1.0439 1.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3085.09066282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00029585
PAW double counting = 5980.80022941 -5919.40684429
entropy T*S EENTRO = 0.01429903
eigenvalues EBANDS = -565.77279687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25408522 eV
energy without entropy = -91.26838424 energy(sigma->0) = -91.25885156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1038700E-02 (-0.9550285E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0768891 magnetization
Broyden mixing:
rms(total) = 0.13283E-02 rms(broyden)= 0.13279E-02
rms(prec ) = 0.20750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1254
7.1164 3.5972 2.6283 2.0961 1.6448 0.9445 0.9445 1.1272 1.1272 1.0763
1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3085.03274774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99324722
PAW double counting = 5978.79257284 -5917.39791428
entropy T*S EENTRO = 0.01427915
eigenvalues EBANDS = -565.82595560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25512392 eV
energy without entropy = -91.26940307 energy(sigma->0) = -91.25988364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.5499356E-03 (-0.9930550E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0763181 magnetization
Broyden mixing:
rms(total) = 0.11761E-02 rms(broyden)= 0.11752E-02
rms(prec ) = 0.15532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0752
7.2135 3.7066 2.5900 2.1988 1.6852 1.1438 1.1438 1.1583 1.1583 0.9389
0.9828 0.9828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3085.08083811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99681221
PAW double counting = 5980.83593975 -5919.44218532
entropy T*S EENTRO = 0.01427467
eigenvalues EBANDS = -565.78107155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25567385 eV
energy without entropy = -91.26994853 energy(sigma->0) = -91.26043208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1262965E-03 (-0.3602985E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0765326 magnetization
Broyden mixing:
rms(total) = 0.57712E-03 rms(broyden)= 0.57637E-03
rms(prec ) = 0.76755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0999
7.5830 4.1761 2.5524 2.5524 1.8647 1.1494 1.1494 1.1684 1.1684 1.0928
0.9541 0.9541 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3085.03408112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99446042
PAW double counting = 5978.70497366 -5917.31097519
entropy T*S EENTRO = 0.01429495
eigenvalues EBANDS = -565.82586736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25580015 eV
energy without entropy = -91.27009510 energy(sigma->0) = -91.26056513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.6649224E-04 (-0.1214942E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0764299 magnetization
Broyden mixing:
rms(total) = 0.40786E-03 rms(broyden)= 0.40769E-03
rms(prec ) = 0.53579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0775
7.7347 4.4767 2.6960 2.5450 1.8765 1.5532 1.0944 1.0944 1.1439 1.1439
0.9413 0.9413 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3085.04166659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99526175
PAW double counting = 5979.21350552 -5917.81985173
entropy T*S EENTRO = 0.01429096
eigenvalues EBANDS = -565.81880105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25586664 eV
energy without entropy = -91.27015761 energy(sigma->0) = -91.26063030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2534071E-04 (-0.4756746E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0763768 magnetization
Broyden mixing:
rms(total) = 0.16291E-03 rms(broyden)= 0.16275E-03
rms(prec ) = 0.22080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1020
7.8740 4.8158 2.7900 2.7900 1.9699 1.9699 1.1173 1.1173 1.1382 1.1382
1.0310 1.0310 0.9568 0.9568 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3085.04127152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99528467
PAW double counting = 5979.36065219 -5917.96702785
entropy T*S EENTRO = 0.01428642
eigenvalues EBANDS = -565.81921038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25589198 eV
energy without entropy = -91.27017840 energy(sigma->0) = -91.26065412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1230185E-04 (-0.2539568E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0764058 magnetization
Broyden mixing:
rms(total) = 0.76630E-04 rms(broyden)= 0.76525E-04
rms(prec ) = 0.10423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0722
7.9260 4.9236 2.8751 2.7759 2.0968 1.6460 1.6460 1.1229 1.1229 1.1532
1.1532 0.9447 0.9447 0.9704 0.9704 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3085.03793772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99509554
PAW double counting = 5979.18848000 -5917.79476795
entropy T*S EENTRO = 0.01428350
eigenvalues EBANDS = -565.82245214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25590428 eV
energy without entropy = -91.27018778 energy(sigma->0) = -91.26066545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1746476E-05 (-0.5678294E-07)
number of electron 50.0000087 magnetization
augmentation part 2.0764058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1116.56624329
-Hartree energ DENC = -3085.04305664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99539014
PAW double counting = 5979.19637995 -5917.80268463
entropy T*S EENTRO = 0.01428323
eigenvalues EBANDS = -565.81761258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25590603 eV
energy without entropy = -91.27018926 energy(sigma->0) = -91.26066711
--------------------------------------------------------------------------------------------------------
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 -79.5992 2 -79.7002 3 -79.7156 4 -79.7030 5 -93.0989
6 -93.0655 7 -93.1832 8 -93.1213 9 -39.6274 10 -39.5995
11 -39.6265 12 -39.5965 13 -39.7431 14 -39.6806 15 -40.3852
16 -39.6746 17 -39.6446 18 -40.4054
E-fermi : -5.6461 XC(G=0): -2.5842 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3369 2.00000
2 -23.7751 2.00000
3 -23.7649 2.00000
4 -23.2062 2.00000
5 -14.3408 2.00000
6 -13.2939 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
13.665 -16.742 -0.048 -0.016 0.005 0.060 0.021 -0.006
-16.742 20.542 0.061 0.021 -0.006 -0.077 -0.026 0.008
-0.048 0.061 -10.235 0.012 -0.036 12.640 -0.016 0.048
-0.016 0.021 0.012 -10.231 0.061 -0.016 12.635 -0.082
0.005 -0.006 -0.036 0.061 -10.326 0.048 -0.082 12.762
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0.021 -0.026 -0.016 12.635 -0.082 0.021 -15.522 0.110
-0.006 0.008 0.048 -0.082 12.762 -0.064 0.110 -15.693
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.172 0.054 -0.016 0.069 0.022 -0.007
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0.172 0.156 2.276 -0.026 0.073 0.286 -0.017 0.049
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-0.016 -0.017 0.073 -0.113 2.459 0.049 -0.083 0.411
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-0.007 -0.003 0.049 -0.083 0.411 0.014 -0.023 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 216.31504 1403.18310 -502.93392 -145.94744 -123.46016 -692.13317
Hartree 897.73739 1814.18823 373.11705 -97.14525 -76.89221 -447.27016
E(xc) -204.74153 -204.05551 -205.13631 -0.13343 -0.15309 -0.62618
Local -1691.68973 -3772.24047 -463.08161 239.11820 194.24337 1115.57825
n-local 14.91587 12.83590 15.41038 0.84206 0.09287 0.43674
augment 7.64076 7.08594 8.19529 0.06880 0.17153 0.74657
Kinetic 749.51282 730.27295 763.91536 2.78983 6.05038 23.55655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7763243 -1.1968148 -2.9807041 -0.4072361 0.0526924 0.2886066
in kB -4.4481638 -1.9175096 -4.7756166 -0.6524645 0.0844226 0.4623989
external PRESSURE = -3.7137633 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
-----------------------------------------------------------------------------------------------
-.495E+02 0.198E+03 0.472E+02 0.515E+02 -.218E+03 -.539E+02 -.225E+01 0.195E+02 0.681E+01 0.305E-04 -.394E-03 -.123E-03
-.146E+03 -.439E+02 0.975E+02 0.149E+03 0.448E+02 -.100E+03 -.344E+01 -.926E+00 0.279E+01 0.154E-04 0.390E-05 -.780E-04
0.994E+02 0.423E+02 -.158E+03 -.972E+02 -.435E+02 0.169E+03 -.231E+01 0.161E+01 -.112E+02 -.146E-03 -.349E-04 0.710E-04
0.115E+03 -.161E+03 0.476E+02 -.130E+03 0.174E+03 -.581E+02 0.150E+02 -.128E+02 0.105E+02 0.392E-04 0.238E-03 0.884E-04
0.108E+03 0.144E+03 -.370E+02 -.111E+03 -.146E+03 0.373E+02 0.262E+01 0.207E+01 -.460E+00 0.301E-03 -.269E-03 -.194E-03
-.175E+03 0.745E+02 0.487E+02 0.177E+03 -.754E+02 -.490E+02 -.276E+01 0.976E+00 0.238E+00 -.245E-03 -.376E-03 0.615E-04
0.112E+03 -.857E+02 -.133E+03 -.114E+03 0.874E+02 0.136E+03 0.136E+01 -.206E+01 -.276E+01 -.975E-05 0.253E-03 0.844E-04
-.724E+02 -.149E+03 0.922E+02 0.745E+02 0.151E+03 -.938E+02 -.205E+01 -.208E+01 0.165E+01 -.114E-03 0.236E-03 -.297E-04
0.819E+01 0.354E+02 -.394E+02 -.811E+01 -.374E+02 0.418E+02 -.473E-01 0.203E+01 -.246E+01 0.994E-05 -.378E-04 -.275E-05
0.429E+02 0.217E+02 0.258E+02 -.453E+02 -.224E+02 -.279E+02 0.230E+01 0.702E+00 0.207E+01 0.266E-04 -.175E-04 -.302E-05
-.287E+02 0.200E+02 0.438E+02 0.298E+02 -.211E+02 -.466E+02 -.106E+01 0.965E+00 0.286E+01 -.150E-04 -.329E-04 -.248E-04
-.461E+02 0.975E+01 -.269E+02 0.484E+02 -.990E+01 0.291E+02 -.223E+01 0.153E+00 -.226E+01 -.134E-04 -.151E-04 0.180E-04
0.506E+02 -.134E+02 -.132E+02 -.537E+02 0.139E+02 0.131E+02 0.317E+01 -.401E+00 -.143E+00 0.118E-04 0.620E-05 0.401E-04
-.700E+01 -.237E+02 -.497E+02 0.842E+01 0.249E+02 0.524E+02 -.134E+01 -.121E+01 -.263E+01 -.736E-05 0.318E-04 0.289E-04
-.220E+01 -.130E+02 0.215E+02 0.464E+01 0.153E+02 -.253E+02 -.247E+01 -.219E+01 0.380E+01 0.210E-04 -.481E-05 0.300E-04
0.108E+01 -.225E+02 0.506E+02 -.173E+01 0.234E+02 -.537E+02 0.537E+00 -.809E+00 0.307E+01 0.662E-05 0.362E-04 -.234E-04
-.373E+02 -.367E+02 -.101E+02 0.393E+02 0.388E+02 0.116E+02 -.214E+01 -.195E+01 -.131E+01 -.396E-04 0.302E-04 -.203E-04
0.207E+02 -.254E+01 -.149E+02 -.231E+02 0.344E+00 0.186E+02 0.249E+01 0.225E+01 -.378E+01 0.500E-04 0.171E-04 -.432E-05
-----------------------------------------------------------------------------------------------
-.542E+01 -.580E+01 -.682E+01 0.604E-13 -.252E-13 -.355E-13 0.540E+01 0.580E+01 0.683E+01 -.779E-04 -.330E-03 -.802E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82371 2.02130 5.02708 -0.244295 -0.166493 0.120651
5.61364 4.49782 4.39492 0.208004 -0.042129 -0.083630
3.20156 3.61967 6.45483 -0.155189 0.365645 0.246447
3.53077 5.95858 5.17107 -0.049432 0.087425 0.029386
3.39709 2.11796 5.85443 0.170765 -0.211065 -0.202283
6.08979 2.94982 4.56480 0.099439 0.009333 -0.036300
2.89102 5.23456 6.50228 0.029627 -0.314627 0.031854
4.96563 5.98759 4.36020 0.004340 0.014156 -0.025239
3.42035 1.17062 7.00075 0.037578 -0.001748 -0.040661
2.31213 1.79458 4.88868 -0.051908 0.011970 0.032830
6.58655 2.48979 3.24238 0.002710 -0.115404 0.020832
7.13619 2.87994 5.61813 0.078021 0.002255 -0.000567
1.41790 5.43076 6.55133 0.019271 0.074855 -0.167860
3.52096 5.79656 7.72398 0.074005 -0.004759 0.044897
3.45088 8.91613 4.72779 -0.027880 0.078284 0.019674
4.70930 6.36544 2.95050 -0.113291 0.061260 -0.044190
5.95284 6.90759 4.98485 -0.110534 0.097145 0.108894
3.08056 8.58646 5.29257 0.028768 0.053897 -0.054736
-----------------------------------------------------------------------------------
total drift: -0.015883 -0.003568 0.010227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2559060309 eV
energy without entropy= -91.2701892650 energy(sigma->0) = -91.26066711
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.230 3.001 0.004 4.234
3 1.231 2.988 0.004 4.223
4 1.238 2.969 0.005 4.212
5 0.672 0.955 0.309 1.937
6 0.671 0.963 0.317 1.952
7 0.671 0.955 0.305 1.931
8 0.672 0.962 0.313 1.947
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.77 1.26 26.19
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 155.671
User time (sec): 154.807
System time (sec): 0.864
Elapsed time (sec): 156.162
Maximum memory used (kb): 888424.
Average memory used (kb): N/A
Minor page faults: 163516
Major page faults: 0
Voluntary context switches: 4154