./iterations/neb0_image09_iter286_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:51:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.211 0.495- 6 1.64 5 1.64
2 0.571 0.449 0.413- 8 1.64 6 1.64
3 0.323 0.352 0.671- 5 1.64 7 1.64
4 0.373 0.583 0.539- 7 1.64 8 1.65
5 0.334 0.214 0.582- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.607 0.293 0.448- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.515 0.669- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.100 0.678- 5 1.48
10 0.219 0.208 0.487- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.289 0.558- 6 1.49
13 0.155 0.546 0.660- 7 1.49
14 0.361 0.569 0.794- 7 1.49
15 0.313 0.919 0.438- 18 0.75
16 0.480 0.669 0.327- 8 1.48
17 0.614 0.669 0.533- 8 1.49
18 0.275 0.859 0.462- 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)
0.472855040 0.210579920 0.495150380
0.571236640 0.449010580 0.412673300
0.322796580 0.352424580 0.670825340
0.373086090 0.583445210 0.539058650
0.333509260 0.214240370 0.582377190
0.606725490 0.292671740 0.447786320
0.300504890 0.515358420 0.669456200
0.512400150 0.596933140 0.452324360
0.334089900 0.100435180 0.677520170
0.219220830 0.207757380 0.487307070
0.657974220 0.229308670 0.323886620
0.707306240 0.288844060 0.557505670
0.155245490 0.546132920 0.660316870
0.361166030 0.568770410 0.794359350
0.312826260 0.919233420 0.438451380
0.479541620 0.669153940 0.326974580
0.614401000 0.669279790 0.533091940
0.275200490 0.858938150 0.461992270
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)
0.47285504 0.21057992 0.49515038
0.57123664 0.44901058 0.41267330
0.32279658 0.35242458 0.67082534
0.37308609 0.58344521 0.53905865
0.33350926 0.21424037 0.58237719
0.60672549 0.29267174 0.44778632
0.30050489 0.51535842 0.66945620
0.51240015 0.59693314 0.45232436
0.33408990 0.10043518 0.67752017
0.21922083 0.20775738 0.48730707
0.65797422 0.22930867 0.32388662
0.70730624 0.28884406 0.55750567
0.15524549 0.54613292 0.66031687
0.36116603 0.56877041 0.79435935
0.31282626 0.91923342 0.43845138
0.47954162 0.66915394 0.32697458
0.61440100 0.66927979 0.53309194
0.27520049 0.85893815 0.46199227
position of ions in cartesian coordinates (Angst):
4.72855040 2.10579920 4.95150380
5.71236640 4.49010580 4.12673300
3.22796580 3.52424580 6.70825340
3.73086090 5.83445210 5.39058650
3.33509260 2.14240370 5.82377190
6.06725490 2.92671740 4.47786320
3.00504890 5.15358420 6.69456200
5.12400150 5.96933140 4.52324360
3.34089900 1.00435180 6.77520170
2.19220830 2.07757380 4.87307070
6.57974220 2.29308670 3.23886620
7.07306240 2.88844060 5.57505670
1.55245490 5.46132920 6.60316870
3.61166030 5.68770410 7.94359350
3.12826260 9.19233420 4.38451380
4.79541620 6.69153940 3.26974580
6.14401000 6.69279790 5.33091940
2.75200490 8.58938150 4.61992270
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1349
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 : 624
total energy-change (2. order) : 0.3742924E+03 (-0.1428315E+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 = 1069.50698398
-Hartree energ DENC = -2860.44865918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06509601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02025896
eigenvalues EBANDS = -267.57611021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.29238754 eV
energy without entropy = 374.27212859 energy(sigma->0) = 374.28563456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3709443E+03 (-0.3583001E+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 = 1069.50698398
-Hartree energ DENC = -2860.44865918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06509601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146612
eigenvalues EBANDS = -638.50163819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34806674 eV
energy without entropy = 3.34660061 energy(sigma->0) = 3.34757803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001163E+03 (-0.9979274E+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 = 1069.50698398
-Hartree energ DENC = -2860.44865918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06509601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01409356
eigenvalues EBANDS = -738.63054736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76821501 eV
energy without entropy = -96.78230856 energy(sigma->0) = -96.77291286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4532979E+01 (-0.4522246E+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 = 1069.50698398
-Hartree energ DENC = -2860.44865918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06509601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01720048
eigenvalues EBANDS = -743.16663279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30119351 eV
energy without entropy = -101.31839399 energy(sigma->0) = -101.30692700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8912513E-01 (-0.8908521E-01)
number of electron 50.0000054 magnetization
augmentation part 2.7045440 magnetization
Broyden mixing:
rms(total) = 0.22750E+01 rms(broyden)= 0.22741E+01
rms(prec ) = 0.27786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -2860.44865918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06509601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01688549
eigenvalues EBANDS = -743.25544292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.39031864 eV
energy without entropy = -101.40720412 energy(sigma->0) = -101.39594713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8702385E+01 (-0.3099521E+01)
number of electron 50.0000046 magnetization
augmentation part 2.1358522 magnetization
Broyden mixing:
rms(total) = 0.11920E+01 rms(broyden)= 0.11916E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -2962.63479162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92057544
PAW double counting = 3161.86361409 -3100.26354852
entropy T*S EENTRO = 0.01757530
eigenvalues EBANDS = -637.73349347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68793360 eV
energy without entropy = -92.70550890 energy(sigma->0) = -92.69379204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8757340E+00 (-0.1722614E+00)
number of electron 50.0000045 magnetization
augmentation part 2.0497730 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47953E+00
rms(prec ) = 0.58313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1141 1.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -2989.13523307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11730284
PAW double counting = 4886.64144052 -4825.17051625
entropy T*S EENTRO = 0.01537517
eigenvalues EBANDS = -612.42270400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81219961 eV
energy without entropy = -91.82757478 energy(sigma->0) = -91.81732467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3766183E+00 (-0.5451650E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0681818 magnetization
Broyden mixing:
rms(total) = 0.16204E+00 rms(broyden)= 0.16203E+00
rms(prec ) = 0.22071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1928 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3004.75849304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42786916
PAW double counting = 5661.90942479 -5600.45265100
entropy T*S EENTRO = 0.01402084
eigenvalues EBANDS = -597.71788719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43558126 eV
energy without entropy = -91.44960211 energy(sigma->0) = -91.44025488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8066113E-01 (-0.1312148E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0707331 magnetization
Broyden mixing:
rms(total) = 0.42182E-01 rms(broyden)= 0.42161E-01
rms(prec ) = 0.84832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
2.4393 1.0989 1.0989 1.6837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3020.40387319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42890006
PAW double counting = 5961.60208260 -5900.19815674
entropy T*S EENTRO = 0.01399327
eigenvalues EBANDS = -582.94000130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35492013 eV
energy without entropy = -91.36891340 energy(sigma->0) = -91.35958455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8172751E-02 (-0.4568758E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0597622 magnetization
Broyden mixing:
rms(total) = 0.30570E-01 rms(broyden)= 0.30558E-01
rms(prec ) = 0.53095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
2.4862 2.4862 0.9488 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3030.32914550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82099758
PAW double counting = 5975.56871613 -5914.18060110
entropy T*S EENTRO = 0.01431145
eigenvalues EBANDS = -573.38316112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34674738 eV
energy without entropy = -91.36105883 energy(sigma->0) = -91.35151786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4686527E-02 (-0.1375277E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0675803 magnetization
Broyden mixing:
rms(total) = 0.14539E-01 rms(broyden)= 0.14530E-01
rms(prec ) = 0.29732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
2.8282 1.9702 1.9702 0.9403 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3031.38582389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72020573
PAW double counting = 5894.42425891 -5832.98755145
entropy T*S EENTRO = 0.01423260
eigenvalues EBANDS = -572.27889098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35143391 eV
energy without entropy = -91.36566650 energy(sigma->0) = -91.35617811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2960423E-02 (-0.2876663E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0679146 magnetization
Broyden mixing:
rms(total) = 0.11536E-01 rms(broyden)= 0.11535E-01
rms(prec ) = 0.19421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
3.7708 2.5460 2.0974 1.1609 1.1609 0.9448 1.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3034.42533135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82195818
PAW double counting = 5912.23024214 -5850.79118561
entropy T*S EENTRO = 0.01421841
eigenvalues EBANDS = -569.34643127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35439433 eV
energy without entropy = -91.36861274 energy(sigma->0) = -91.35913380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3795009E-02 (-0.2459778E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0641506 magnetization
Broyden mixing:
rms(total) = 0.50589E-02 rms(broyden)= 0.50532E-02
rms(prec ) = 0.89553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
4.7573 2.5795 2.2073 1.6395 1.1456 1.1456 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.28753452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85121075
PAW double counting = 5917.66641289 -5856.23154044
entropy T*S EENTRO = 0.01426988
eigenvalues EBANDS = -567.51314307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35818934 eV
energy without entropy = -91.37245922 energy(sigma->0) = -91.36294597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3329623E-02 (-0.6100358E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0651353 magnetization
Broyden mixing:
rms(total) = 0.25115E-02 rms(broyden)= 0.25102E-02
rms(prec ) = 0.44681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9848
5.7717 2.7274 2.3478 1.7178 0.9342 1.0714 1.0714 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.59981717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84178878
PAW double counting = 5918.28492235 -5856.84816929
entropy T*S EENTRO = 0.01426526
eigenvalues EBANDS = -567.19664407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36151896 eV
energy without entropy = -91.37578422 energy(sigma->0) = -91.36627405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1468834E-02 (-0.1290623E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0648407 magnetization
Broyden mixing:
rms(total) = 0.20582E-02 rms(broyden)= 0.20579E-02
rms(prec ) = 0.32108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0497
6.4162 2.8322 2.2545 2.2545 1.1505 1.1505 1.3481 0.9591 0.9700 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.77395224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84561260
PAW double counting = 5918.59406642 -5857.15909223
entropy T*S EENTRO = 0.01426478
eigenvalues EBANDS = -567.02602231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36298780 eV
energy without entropy = -91.37725258 energy(sigma->0) = -91.36774272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1140018E-02 (-0.2001118E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0655235 magnetization
Broyden mixing:
rms(total) = 0.15347E-02 rms(broyden)= 0.15336E-02
rms(prec ) = 0.20835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0264
6.8879 3.2560 2.5304 2.0224 1.2676 0.9413 0.9413 1.1589 1.1589 1.0627
1.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.64300004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83454015
PAW double counting = 5913.13993796 -5851.70274694
entropy T*S EENTRO = 0.01425214
eigenvalues EBANDS = -567.14924626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36412781 eV
energy without entropy = -91.37837995 energy(sigma->0) = -91.36887853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1399650E-03 (-0.1425704E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0655059 magnetization
Broyden mixing:
rms(total) = 0.11101E-02 rms(broyden)= 0.11101E-02
rms(prec ) = 0.14872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0928
7.2132 3.5718 2.6068 2.2413 1.7036 1.3305 1.3305 1.1425 1.1425 0.9596
0.9596 0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.66793388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83596634
PAW double counting = 5914.74012698 -5853.30338664
entropy T*S EENTRO = 0.01425623
eigenvalues EBANDS = -567.12543198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36426778 eV
energy without entropy = -91.37852401 energy(sigma->0) = -91.36901985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2639657E-03 (-0.8052133E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0652501 magnetization
Broyden mixing:
rms(total) = 0.11677E-02 rms(broyden)= 0.11668E-02
rms(prec ) = 0.15075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0548
7.3940 4.1685 2.5314 2.5314 1.8332 1.1392 1.1392 1.0535 1.0535 0.9316
0.9316 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.64644536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83568613
PAW double counting = 5915.25579523 -5853.81914955
entropy T*S EENTRO = 0.01426396
eigenvalues EBANDS = -567.14681732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36453174 eV
energy without entropy = -91.37879570 energy(sigma->0) = -91.36928640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1710645E-04 (-0.8964020E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0652718 magnetization
Broyden mixing:
rms(total) = 0.53322E-03 rms(broyden)= 0.53313E-03
rms(prec ) = 0.68970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0287
7.5955 4.3354 2.6427 2.4907 1.8889 1.0576 1.0576 1.1581 1.1581 1.0540
1.0540 0.9830 0.9830 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.63698358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83515992
PAW double counting = 5914.87140447 -5853.43466671
entropy T*S EENTRO = 0.01425890
eigenvalues EBANDS = -567.15585704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36454885 eV
energy without entropy = -91.37880775 energy(sigma->0) = -91.36930182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2655263E-04 (-0.1416159E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0651960 magnetization
Broyden mixing:
rms(total) = 0.25720E-03 rms(broyden)= 0.25642E-03
rms(prec ) = 0.34449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0401
7.8182 4.6283 2.6372 2.6372 1.8202 1.8202 0.9853 0.9853 1.1380 1.1380
1.1169 1.1169 0.9327 0.9327 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.64839291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83590865
PAW double counting = 5915.23631196 -5853.79979632
entropy T*S EENTRO = 0.01425733
eigenvalues EBANDS = -567.14499927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36457540 eV
energy without entropy = -91.37883273 energy(sigma->0) = -91.36932784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2237951E-04 (-0.4974152E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0652104 magnetization
Broyden mixing:
rms(total) = 0.40321E-03 rms(broyden)= 0.40313E-03
rms(prec ) = 0.51242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.9451 4.9225 2.9849 2.5714 2.0880 1.9601 0.9871 0.9871 1.1344 1.1344
1.0764 1.0764 0.9404 0.9404 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.64813590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83586963
PAW double counting = 5915.37962022 -5853.94316707
entropy T*S EENTRO = 0.01425667
eigenvalues EBANDS = -567.14517651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36459778 eV
energy without entropy = -91.37885445 energy(sigma->0) = -91.36935001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2960425E-05 (-0.6961961E-07)
number of electron 50.0000045 magnetization
augmentation part 2.0652104 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.50698398
-Hartree energ DENC = -3036.64816079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83590934
PAW double counting = 5915.51027270 -5854.07382301
entropy T*S EENTRO = 0.01425776
eigenvalues EBANDS = -567.14519191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36460074 eV
energy without entropy = -91.37885851 energy(sigma->0) = -91.36935333
--------------------------------------------------------------------------------------------------------
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 -79.7099 2 -79.7305 3 -79.7289 4 -79.7486 5 -93.1472
6 -93.1372 7 -93.1569 8 -93.1595 9 -39.6908 10 -39.6647
11 -39.6733 12 -39.6418 13 -39.6975 14 -39.6747 15 -40.4245
16 -39.6854 17 -39.6735 18 -40.4245
E-fermi : -5.7049 XC(G=0): -2.6024 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3311 2.00000
2 -23.8155 2.00000
3 -23.7966 2.00000
4 -23.2585 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
13.683 -16.766 -0.041 -0.019 0.002 0.051 0.024 -0.003
-16.766 20.574 0.052 0.024 -0.003 -0.066 -0.031 0.003
-0.041 0.052 -10.251 0.011 -0.036 12.663 -0.015 0.048
-0.019 0.024 0.011 -10.255 0.064 -0.015 12.669 -0.085
0.002 -0.003 -0.036 0.064 -10.352 0.048 -0.085 12.798
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0.024 -0.031 -0.015 12.669 -0.085 0.020 -15.570 0.115
-0.003 0.003 0.048 -0.085 12.798 -0.064 0.115 -15.743
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.144 0.065 -0.007 0.058 0.026 -0.003
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0.144 0.133 2.261 -0.027 0.071 0.277 -0.016 0.049
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-0.003 -0.001 0.049 -0.086 0.416 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 147.25350 1267.39141 -345.14002 -46.52507 -37.11674 -721.20032
Hartree 839.80870 1703.50818 493.32571 -38.95531 -24.23277 -466.42623
E(xc) -204.59135 -203.94026 -204.93643 0.04712 -0.05951 -0.63555
Local -1565.38036 -3526.06253 -740.41030 87.63125 58.75480 1162.94634
n-local 14.92085 13.58218 15.48664 -0.33302 0.01903 0.84920
augment 7.62172 6.96313 8.03926 0.00797 0.05924 0.77942
Kinetic 749.86838 728.28792 763.28278 -1.74336 2.58117 23.52092
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9655076 -2.7369244 -2.8193095 0.1295811 0.0052314 -0.1662278
in kB -4.7512690 -4.3850383 -4.5170338 0.2076118 0.0083817 -0.2663264
external PRESSURE = -4.5511137 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.185E+03 0.575E+02 0.352E+02 -.202E+03 -.652E+02 -.906E+00 0.167E+02 0.781E+01 0.719E-04 0.653E-03 0.370E-03
-.133E+03 -.437E+02 0.148E+03 0.138E+03 0.452E+02 -.163E+03 -.460E+01 -.151E+01 0.151E+02 0.301E-03 0.219E-03 -.669E-03
0.854E+02 0.533E+02 -.182E+03 -.831E+02 -.582E+02 0.200E+03 -.230E+01 0.495E+01 -.178E+02 -.537E-04 -.558E-04 0.782E-03
0.925E+02 -.160E+03 0.235E+02 -.105E+03 0.171E+03 -.326E+02 0.130E+02 -.107E+02 0.895E+01 0.335E-03 -.123E-03 0.171E-03
0.114E+03 0.138E+03 -.213E+02 -.117E+03 -.140E+03 0.213E+02 0.266E+01 0.233E+01 -.256E-02 -.988E-03 0.700E-03 0.114E-02
-.166E+03 0.807E+02 0.425E+02 0.169E+03 -.821E+02 -.425E+02 -.326E+01 0.145E+01 0.209E-01 0.628E-03 0.174E-02 -.586E-03
0.106E+03 -.904E+02 -.132E+03 -.107E+03 0.922E+02 0.135E+03 0.143E+01 -.187E+01 -.218E+01 0.823E-04 -.852E-03 0.335E-03
-.779E+02 -.153E+03 0.628E+02 0.795E+02 0.156E+03 -.635E+02 -.166E+01 -.310E+01 0.720E+00 0.587E-03 -.102E-02 -.421E-03
0.934E+01 0.400E+02 -.328E+02 -.932E+01 -.425E+02 0.348E+02 -.141E-01 0.247E+01 -.207E+01 -.774E-04 0.207E-05 0.876E-04
0.451E+02 0.157E+02 0.267E+02 -.475E+02 -.159E+02 -.287E+02 0.243E+01 0.142E+00 0.203E+01 -.712E-04 0.314E-04 0.647E-04
-.286E+02 0.247E+02 0.409E+02 0.297E+02 -.261E+02 -.436E+02 -.111E+01 0.137E+01 0.270E+01 0.499E-04 0.818E-04 -.817E-04
-.453E+02 0.102E+02 -.278E+02 0.474E+02 -.102E+02 0.302E+02 -.214E+01 0.892E-01 -.232E+01 0.412E-04 0.104E-03 0.798E-05
0.504E+02 -.167E+02 -.996E+01 -.535E+02 0.174E+02 0.975E+01 0.311E+01 -.661E+00 0.196E+00 -.353E-05 -.510E-04 0.763E-04
-.723E+01 -.233E+02 -.490E+02 0.852E+01 0.244E+02 0.517E+02 -.130E+01 -.114E+01 -.268E+01 0.346E-05 -.317E-04 0.436E-04
-.326E+00 -.133E+02 0.156E+02 0.292E+01 0.174E+02 -.173E+02 -.255E+01 -.407E+01 0.161E+01 0.389E-05 -.455E-04 0.229E-04
0.179E+01 -.309E+02 0.441E+02 -.250E+01 0.324E+02 -.468E+02 0.723E+00 -.157E+01 0.273E+01 0.620E-04 -.359E-04 -.413E-04
-.386E+02 -.334E+02 -.179E+02 0.408E+02 0.349E+02 0.196E+02 -.217E+01 -.154E+01 -.171E+01 -.118E-04 -.562E-04 -.278E-04
0.228E+02 0.911E+01 0.802E+00 -.254E+02 -.133E+02 0.818E+00 0.256E+01 0.411E+01 -.159E+01 0.418E-04 0.218E-04 0.170E-04
-----------------------------------------------------------------------------------------------
-.392E+01 -.741E+01 -.115E+02 -.533E-13 0.107E-13 0.648E-13 0.390E+01 0.740E+01 0.116E+02 0.100E-02 0.128E-02 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72855 2.10580 4.95150 -0.091619 -0.026538 0.041682
5.71237 4.49011 4.12673 -0.012233 0.027832 -0.015524
3.22797 3.52425 6.70825 0.007627 0.030166 0.014348
3.73086 5.83445 5.39059 0.073266 0.030762 -0.094619
3.33509 2.14240 5.82377 0.013755 0.033919 -0.000273
6.06725 2.92672 4.47786 0.054638 0.035882 -0.039567
3.00505 5.15358 6.69456 -0.056759 -0.051187 0.104493
5.12400 5.96933 4.52324 -0.024434 -0.010854 -0.002717
3.34090 1.00435 6.77520 0.005649 -0.018912 0.004631
2.19221 2.07757 4.87307 -0.016137 -0.028475 -0.016690
6.57974 2.29309 3.23887 -0.000678 -0.025513 -0.017151
7.07306 2.88844 5.57506 0.018364 0.010405 0.022047
1.55245 5.46133 6.60317 0.014852 -0.006738 -0.006907
3.61166 5.68770 7.94359 -0.008320 -0.000143 0.003313
3.12826 9.19233 4.38451 0.041506 0.073399 -0.045063
4.79542 6.69154 3.26975 0.011543 -0.012691 -0.009670
6.14401 6.69280 5.33092 0.009276 0.007653 0.029155
2.75200 8.58938 4.61992 -0.040297 -0.068968 0.028511
-----------------------------------------------------------------------------------
total drift: -0.018989 -0.001847 0.008706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3646007430 eV
energy without entropy= -91.3788585053 energy(sigma->0) = -91.36935333
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.234 2.980 0.005 4.218
3 1.236 2.974 0.005 4.215
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.306 1.934
6 0.671 0.957 0.309 1.938
7 0.673 0.957 0.307 1.937
8 0.672 0.955 0.306 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 156.892
User time (sec): 156.008
System time (sec): 0.884
Elapsed time (sec): 157.058
Maximum memory used (kb): 888156.
Average memory used (kb): N/A
Minor page faults: 166716
Major page faults: 0
Voluntary context switches: 2566