iterations/neb0_image09_iter284_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 09:45:44
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 0.412- 6 1.64 8 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 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.293 0.448- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.301 0.515 0.670- 14 1.49 13 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 0.677- 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 0.557- 6 1.49
13 0.155 0.546 0.660- 7 1.49
14 0.361 0.569 0.795- 7 1.49
15 0.313 0.920 0.438- 18 0.75
16 0.479 0.669 0.327- 8 1.48
17 0.615 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)
0.472765300 0.210594560 0.495086500
0.571451760 0.449022100 0.412341850
0.322708110 0.352199360 0.671035060
0.373196450 0.583180690 0.539361030
0.333468120 0.214171040 0.582214360
0.606731960 0.292730340 0.447702840
0.300520210 0.515184490 0.669620400
0.512454070 0.596890760 0.452424040
0.334074230 0.100320730 0.677182650
0.219150530 0.207964590 0.487178620
0.657991300 0.229236180 0.323877110
0.707329060 0.289238270 0.557405440
0.155270280 0.546118280 0.660357280
0.361126140 0.568643490 0.794545290
0.312831590 0.919506130 0.438455080
0.479404490 0.669160250 0.327145100
0.614534000 0.669324270 0.533125100
0.275078600 0.859032360 0.461999920
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)
0.47276530 0.21059456 0.49508650
0.57145176 0.44902210 0.41234185
0.32270811 0.35219936 0.67103506
0.37319645 0.58318069 0.53936103
0.33346812 0.21417104 0.58221436
0.60673196 0.29273034 0.44770284
0.30052021 0.51518449 0.66962040
0.51245407 0.59689076 0.45242404
0.33407423 0.10032073 0.67718265
0.21915053 0.20796459 0.48717862
0.65799130 0.22923618 0.32387711
0.70732906 0.28923827 0.55740544
0.15527028 0.54611828 0.66035728
0.36112614 0.56864349 0.79454529
0.31283159 0.91950613 0.43845508
0.47940449 0.66916025 0.32714510
0.61453400 0.66932427 0.53312510
0.27507860 0.85903236 0.46199992
position of ions in cartesian coordinates (Angst):
4.72765300 2.10594560 4.95086500
5.71451760 4.49022100 4.12341850
3.22708110 3.52199360 6.71035060
3.73196450 5.83180690 5.39361030
3.33468120 2.14171040 5.82214360
6.06731960 2.92730340 4.47702840
3.00520210 5.15184490 6.69620400
5.12454070 5.96890760 4.52424040
3.34074230 1.00320730 6.77182650
2.19150530 2.07964590 4.87178620
6.57991300 2.29236180 3.23877110
7.07329060 2.89238270 5.57405440
1.55270280 5.46118280 6.60357280
3.61126140 5.68643490 7.94545290
3.12831590 9.19506130 4.38455080
4.79404490 6.69160250 3.27145100
6.14534000 6.69324270 5.33125100
2.75078600 8.59032360 4.61999920
--------------------------------------------------------------------------------------------------------
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 1350
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) : 0.3742208E+03 (-0.1428258E+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 = 1068.60428152
-Hartree energ DENC = -2859.66569279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06015842
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02057111
eigenvalues EBANDS = -267.52330785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.22082840 eV
energy without entropy = 374.20025729 energy(sigma->0) = 374.21397136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3708791E+03 (-0.3582397E+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 = 1068.60428152
-Hartree energ DENC = -2859.66569279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06015842
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146861
eigenvalues EBANDS = -638.38325625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34177751 eV
energy without entropy = 3.34030890 energy(sigma->0) = 3.34128797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001011E+03 (-0.9977700E+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 = 1068.60428152
-Hartree energ DENC = -2859.66569279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06015842
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01409138
eigenvalues EBANDS = -738.49698254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75932602 eV
energy without entropy = -96.77341740 energy(sigma->0) = -96.76402315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4533972E+01 (-0.4523243E+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 = 1068.60428152
-Hartree energ DENC = -2859.66569279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06015842
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01719939
eigenvalues EBANDS = -743.03406295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29329842 eV
energy without entropy = -101.31049781 energy(sigma->0) = -101.29903155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8925652E-01 (-0.8921660E-01)
number of electron 50.0000072 magnetization
augmentation part 2.7040653 magnetization
Broyden mixing:
rms(total) = 0.22740E+01 rms(broyden)= 0.22731E+01
rms(prec ) = 0.27775E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -2859.66569279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06015842
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01688452
eigenvalues EBANDS = -743.12300461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38255494 eV
energy without entropy = -101.39943946 energy(sigma->0) = -101.38818312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8696295E+01 (-0.3099848E+01)
number of electron 50.0000061 magnetization
augmentation part 2.1351995 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11911E+01
rms(prec ) = 0.13239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -2961.81528646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91356607
PAW double counting = 3160.88492805 -3099.28394344
entropy T*S EENTRO = 0.01761760
eigenvalues EBANDS = -637.64257451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68625998 eV
energy without entropy = -92.70387758 energy(sigma->0) = -92.69213251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8743759E+00 (-0.1715176E+00)
number of electron 50.0000060 magnetization
augmentation part 2.0493179 magnetization
Broyden mixing:
rms(total) = 0.47961E+00 rms(broyden)= 0.47955E+00
rms(prec ) = 0.58313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.1138 1.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -2988.25917677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10639432
PAW double counting = 4883.48465608 -4822.01199576
entropy T*S EENTRO = 0.01541602
eigenvalues EBANDS = -612.38661072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81188411 eV
energy without entropy = -91.82730013 energy(sigma->0) = -91.81702278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3764040E+00 (-0.5454693E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0677247 magnetization
Broyden mixing:
rms(total) = 0.16196E+00 rms(broyden)= 0.16194E+00
rms(prec ) = 0.22061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1921 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3003.88856665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41744163
PAW double counting = 5659.02200627 -5597.56332937
entropy T*S EENTRO = 0.01406212
eigenvalues EBANDS = -597.67652685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43548013 eV
energy without entropy = -91.44954225 energy(sigma->0) = -91.44016750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8054923E-01 (-0.1309172E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0702305 magnetization
Broyden mixing:
rms(total) = 0.42149E-01 rms(broyden)= 0.42128E-01
rms(prec ) = 0.84770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
2.4380 1.0986 1.0986 1.6774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3019.52971388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41797832
PAW double counting = 5957.76199256 -5896.35619610
entropy T*S EENTRO = 0.01403913
eigenvalues EBANDS = -582.90246364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35493090 eV
energy without entropy = -91.36897003 energy(sigma->0) = -91.35961061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8188774E-02 (-0.4524206E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0593411 magnetization
Broyden mixing:
rms(total) = 0.30447E-01 rms(broyden)= 0.30435E-01
rms(prec ) = 0.53015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
2.4893 2.4893 0.9484 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3029.41824147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80906997
PAW double counting = 5971.92401487 -5910.53389007
entropy T*S EENTRO = 0.01435335
eigenvalues EBANDS = -573.38148148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34674213 eV
energy without entropy = -91.36109547 energy(sigma->0) = -91.35152658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4711730E-02 (-0.1355244E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0670626 magnetization
Broyden mixing:
rms(total) = 0.14541E-01 rms(broyden)= 0.14532E-01
rms(prec ) = 0.29667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
2.8269 1.9768 1.9768 0.9395 1.1512 1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3030.52396122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70977535
PAW double counting = 5890.37411290 -5828.93572650
entropy T*S EENTRO = 0.01427880
eigenvalues EBANDS = -572.22936591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35145386 eV
energy without entropy = -91.36573266 energy(sigma->0) = -91.35621346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2993666E-02 (-0.2843976E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0673844 magnetization
Broyden mixing:
rms(total) = 0.11418E-01 rms(broyden)= 0.11418E-01
rms(prec ) = 0.19302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8142
3.7534 2.5332 2.1150 1.1605 1.1605 0.9430 1.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3033.54707516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81146410
PAW double counting = 5908.81514182 -5847.37431990
entropy T*S EENTRO = 0.01426389
eigenvalues EBANDS = -569.31335498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35444752 eV
energy without entropy = -91.36871141 energy(sigma->0) = -91.35920215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3756447E-02 (-0.2376223E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0637110 magnetization
Broyden mixing:
rms(total) = 0.49674E-02 rms(broyden)= 0.49618E-02
rms(prec ) = 0.89002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9195
4.6803 2.5684 2.2072 1.6498 1.1467 1.1467 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.39903176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84065722
PAW double counting = 5914.06692543 -5852.63008336
entropy T*S EENTRO = 0.01431167
eigenvalues EBANDS = -567.49041588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35820397 eV
energy without entropy = -91.37251564 energy(sigma->0) = -91.36297453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3378217E-02 (-0.6411069E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0647512 magnetization
Broyden mixing:
rms(total) = 0.24276E-02 rms(broyden)= 0.24261E-02
rms(prec ) = 0.44228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9755
5.7533 2.7195 2.3366 1.7324 0.9304 1.0489 1.0489 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.70782627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83015133
PAW double counting = 5914.10533031 -5852.66659128
entropy T*S EENTRO = 0.01430656
eigenvalues EBANDS = -567.17638554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36158219 eV
energy without entropy = -91.37588874 energy(sigma->0) = -91.36635104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1323518E-02 (-0.1153323E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0644073 magnetization
Broyden mixing:
rms(total) = 0.20731E-02 rms(broyden)= 0.20728E-02
rms(prec ) = 0.32803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0245
6.2973 2.7797 2.1922 2.1922 1.1569 1.1569 0.9550 0.9550 1.2799 1.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.87597244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83434574
PAW double counting = 5915.09885123 -5853.66192244
entropy T*S EENTRO = 0.01430699
eigenvalues EBANDS = -567.01194748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36290571 eV
energy without entropy = -91.37721269 energy(sigma->0) = -91.36767470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1222567E-02 (-0.2171066E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0650101 magnetization
Broyden mixing:
rms(total) = 0.15522E-02 rms(broyden)= 0.15510E-02
rms(prec ) = 0.21462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0217
6.8782 3.2477 2.5321 2.0151 1.2750 1.1592 1.1592 0.9408 0.9408 1.0451
1.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.75506152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82385903
PAW double counting = 5909.77722028 -5848.33818613
entropy T*S EENTRO = 0.01429442
eigenvalues EBANDS = -567.12568706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36412827 eV
energy without entropy = -91.37842269 energy(sigma->0) = -91.36889308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1465764E-03 (-0.1577590E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0649921 magnetization
Broyden mixing:
rms(total) = 0.11355E-02 rms(broyden)= 0.11354E-02
rms(prec ) = 0.15305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0432
7.1000 3.3924 2.5560 2.1036 1.5941 1.3426 1.3426 1.1487 1.1487 0.9542
0.9542 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.78395772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82525801
PAW double counting = 5911.27582711 -5849.83727276
entropy T*S EENTRO = 0.01429726
eigenvalues EBANDS = -567.09785946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36427485 eV
energy without entropy = -91.37857210 energy(sigma->0) = -91.36904060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2443231E-03 (-0.8911923E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0648282 magnetization
Broyden mixing:
rms(total) = 0.13463E-02 rms(broyden)= 0.13452E-02
rms(prec ) = 0.17391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0505
7.3664 4.1410 2.5138 2.5138 1.8197 1.1428 1.1428 1.0643 1.0643 0.9376
0.9376 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.76104348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82466298
PAW double counting = 5911.38626592 -5849.94772230
entropy T*S EENTRO = 0.01430420
eigenvalues EBANDS = -567.12041921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36451917 eV
energy without entropy = -91.37882337 energy(sigma->0) = -91.36928724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4160910E-04 (-0.1849332E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0648162 magnetization
Broyden mixing:
rms(total) = 0.42466E-03 rms(broyden)= 0.42435E-03
rms(prec ) = 0.55096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0075
7.5574 4.3436 2.5606 2.5606 1.8659 0.9931 0.9931 1.1582 1.1582 1.0673
1.0673 0.9276 0.9276 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.74904692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82416940
PAW double counting = 5911.15563205 -5849.71701002
entropy T*S EENTRO = 0.01429964
eigenvalues EBANDS = -567.13203764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36456078 eV
energy without entropy = -91.37886042 energy(sigma->0) = -91.36932733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.2776394E-04 (-0.7665823E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0647486 magnetization
Broyden mixing:
rms(total) = 0.14594E-03 rms(broyden)= 0.14528E-03
rms(prec ) = 0.22371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0344
7.8343 4.6322 2.8146 2.5058 1.8089 1.6440 0.9691 0.9691 1.1487 1.1487
1.1686 1.1686 0.9455 0.9455 0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.75868897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82482057
PAW double counting = 5911.58982043 -5850.15139528
entropy T*S EENTRO = 0.01429985
eigenvalues EBANDS = -567.12287786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36458854 eV
energy without entropy = -91.37888839 energy(sigma->0) = -91.36935516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.2383282E-04 (-0.3998654E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0647215 magnetization
Broyden mixing:
rms(total) = 0.24989E-03 rms(broyden)= 0.24977E-03
rms(prec ) = 0.32074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0427
7.9499 4.9348 3.0037 2.6201 2.1576 1.9106 0.9710 0.9710 1.1466 1.1466
1.0986 1.0986 0.9237 0.9237 0.9132 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.76335904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82514229
PAW double counting = 5911.82477049 -5850.38645949
entropy T*S EENTRO = 0.01429941
eigenvalues EBANDS = -567.11843875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36461238 eV
energy without entropy = -91.37891178 energy(sigma->0) = -91.36937885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.4028420E-05 (-0.7722103E-07)
number of electron 50.0000060 magnetization
augmentation part 2.0647215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.60428152
-Hartree energ DENC = -3035.76090182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82499270
PAW double counting = 5911.84912176 -5850.41078964
entropy T*S EENTRO = 0.01429937
eigenvalues EBANDS = -567.12077148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36461641 eV
energy without entropy = -91.37891577 energy(sigma->0) = -91.36938286
--------------------------------------------------------------------------------------------------------
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 -79.7124 2 -79.7321 3 -79.7226 4 -79.7527 5 -93.1438
6 -93.1395 7 -93.1537 8 -93.1677 9 -39.6911 10 -39.6651
11 -39.6739 12 -39.6441 13 -39.6928 14 -39.6711 15 -40.4134
16 -39.6887 17 -39.6779 18 -40.4134
E-fermi : -5.7057 XC(G=0): -2.6030 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3297 2.00000
2 -23.8181 2.00000
3 -23.7928 2.00000
4 -23.2586 2.00000
5 -14.3244 2.00000
6 -13.1015 2.00000
7 -13.0706 2.00000
8 -11.1021 2.00000
9 -10.2673 2.00000
10 -9.6390 2.00000
11 -9.3386 2.00000
12 -9.2003 2.00000
13 -9.1203 2.00000
14 -9.0829 2.00000
15 -8.7957 2.00000
16 -8.5544 2.00000
17 -8.1680 2.00000
18 -7.6675 2.00000
19 -7.5758 2.00000
20 -7.2006 2.00000
21 -7.0308 2.00000
22 -6.8689 2.00000
23 -6.2011 2.00257
24 -6.1691 2.00505
25 -5.8680 1.98578
26 0.1565 0.00000
27 0.3965 0.00000
28 0.5256 0.00000
29 0.5750 0.00000
30 0.7612 0.00000
31 1.2970 0.00000
32 1.4236 0.00000
33 1.4896 0.00000
34 1.5927 0.00000
35 1.7871 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3302 2.00000
2 -23.8185 2.00000
3 -23.7932 2.00000
4 -23.2592 2.00000
5 -14.3246 2.00000
6 -13.1017 2.00000
7 -13.0712 2.00000
8 -11.1026 2.00000
9 -10.2656 2.00000
10 -9.6412 2.00000
11 -9.3383 2.00000
12 -9.2017 2.00000
13 -9.1209 2.00000
14 -9.0833 2.00000
15 -8.7959 2.00000
16 -8.5548 2.00000
17 -8.1687 2.00000
18 -7.6679 2.00000
19 -7.5770 2.00000
20 -7.2020 2.00000
21 -7.0314 2.00000
22 -6.8698 2.00000
23 -6.2002 2.00262
24 -6.1679 2.00517
25 -5.8749 2.00176
26 0.2872 0.00000
27 0.3431 0.00000
28 0.5515 0.00000
29 0.6976 0.00000
30 0.7472 0.00000
31 0.9488 0.00000
32 1.4033 0.00000
33 1.5817 0.00000
34 1.6791 0.00000
35 1.7159 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3301 2.00000
2 -23.8187 2.00000
3 -23.7933 2.00000
4 -23.2590 2.00000
5 -14.3241 2.00000
6 -13.1021 2.00000
7 -13.0721 2.00000
8 -11.1015 2.00000
9 -10.2436 2.00000
10 -9.6168 2.00000
11 -9.4452 2.00000
12 -9.2622 2.00000
13 -9.1655 2.00000
14 -8.9443 2.00000
15 -8.7372 2.00000
16 -8.5551 2.00000
17 -8.1916 2.00000
18 -7.6698 2.00000
19 -7.5763 2.00000
20 -7.2028 2.00000
21 -7.0306 2.00000
22 -6.8828 2.00000
23 -6.2014 2.00255
24 -6.1696 2.00500
25 -5.8657 1.98006
26 0.2525 0.00000
27 0.4378 0.00000
28 0.4850 0.00000
29 0.6620 0.00000
30 0.9422 0.00000
31 1.0761 0.00000
32 1.3150 0.00000
33 1.5369 0.00000
34 1.6172 0.00000
35 1.7230 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3302 2.00000
2 -23.8186 2.00000
3 -23.7933 2.00000
4 -23.2591 2.00000
5 -14.3246 2.00000
6 -13.1017 2.00000
7 -13.0709 2.00000
8 -11.1026 2.00000
9 -10.2673 2.00000
10 -9.6396 2.00000
11 -9.3391 2.00000
12 -9.2008 2.00000
13 -9.1209 2.00000
14 -9.0838 2.00000
15 -8.7962 2.00000
16 -8.5540 2.00000
17 -8.1690 2.00000
18 -7.6681 2.00000
19 -7.5768 2.00000
20 -7.2019 2.00000
21 -7.0302 2.00000
22 -6.8697 2.00000
23 -6.2016 2.00254
24 -6.1705 2.00490
25 -5.8701 1.99081
26 0.2521 0.00000
27 0.4600 0.00000
28 0.5195 0.00000
29 0.6914 0.00000
30 0.7516 0.00000
31 0.8296 0.00000
32 1.3257 0.00000
33 1.5163 0.00000
34 1.6775 0.00000
35 1.7693 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8186 2.00000
3 -23.7932 2.00000
4 -23.2592 2.00000
5 -14.3241 2.00000
6 -13.1021 2.00000
7 -13.0723 2.00000
8 -11.1014 2.00000
9 -10.2417 2.00000
10 -9.6184 2.00000
11 -9.4446 2.00000
12 -9.2624 2.00000
13 -9.1661 2.00000
14 -8.9441 2.00000
15 -8.7370 2.00000
16 -8.5549 2.00000
17 -8.1918 2.00000
18 -7.6694 2.00000
19 -7.5766 2.00000
20 -7.2032 2.00000
21 -7.0306 2.00000
22 -6.8827 2.00000
23 -6.2004 2.00260
24 -6.1671 2.00526
25 -5.8718 1.99486
26 0.3249 0.00000
27 0.5225 0.00000
28 0.5342 0.00000
29 0.6387 0.00000
30 0.9254 0.00000
31 1.0925 0.00000
32 1.2519 0.00000
33 1.4756 0.00000
34 1.4925 0.00000
35 1.6136 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3301 2.00000
2 -23.8186 2.00000
3 -23.7932 2.00000
4 -23.2591 2.00000
5 -14.3241 2.00000
6 -13.1021 2.00000
7 -13.0721 2.00000
8 -11.1015 2.00000
9 -10.2434 2.00000
10 -9.6170 2.00000
11 -9.4450 2.00000
12 -9.2621 2.00000
13 -9.1660 2.00000
14 -8.9445 2.00000
15 -8.7370 2.00000
16 -8.5542 2.00000
17 -8.1921 2.00000
18 -7.6699 2.00000
19 -7.5765 2.00000
20 -7.2029 2.00000
21 -7.0294 2.00000
22 -6.8825 2.00000
23 -6.2013 2.00256
24 -6.1701 2.00494
25 -5.8671 1.98358
26 0.3590 0.00000
27 0.3910 0.00000
28 0.5540 0.00000
29 0.7200 0.00000
30 0.9377 0.00000
31 1.0450 0.00000
32 1.2709 0.00000
33 1.3488 0.00000
34 1.5324 0.00000
35 1.7134 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3302 2.00000
2 -23.8184 2.00000
3 -23.7932 2.00000
4 -23.2592 2.00000
5 -14.3246 2.00000
6 -13.1017 2.00000
7 -13.0712 2.00000
8 -11.1027 2.00000
9 -10.2653 2.00000
10 -9.6412 2.00000
11 -9.3383 2.00000
12 -9.2017 2.00000
13 -9.1210 2.00000
14 -9.0838 2.00000
15 -8.7958 2.00000
16 -8.5538 2.00000
17 -8.1692 2.00000
18 -7.6678 2.00000
19 -7.5770 2.00000
20 -7.2022 2.00000
21 -7.0303 2.00000
22 -6.8695 2.00000
23 -6.2000 2.00263
24 -6.1684 2.00511
25 -5.8764 2.00498
26 0.2770 0.00000
27 0.4085 0.00000
28 0.5473 0.00000
29 0.7362 0.00000
30 0.8691 0.00000
31 1.0556 0.00000
32 1.1744 0.00000
33 1.4094 0.00000
34 1.6390 0.00000
35 1.7405 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3298 2.00000
2 -23.8182 2.00000
3 -23.7927 2.00000
4 -23.2588 2.00000
5 -14.3240 2.00000
6 -13.1019 2.00000
7 -13.0721 2.00000
8 -11.1009 2.00000
9 -10.2413 2.00000
10 -9.6183 2.00000
11 -9.4441 2.00000
12 -9.2620 2.00000
13 -9.1663 2.00000
14 -8.9439 2.00000
15 -8.7365 2.00000
16 -8.5536 2.00000
17 -8.1920 2.00000
18 -7.6689 2.00000
19 -7.5762 2.00000
20 -7.2027 2.00000
21 -7.0292 2.00000
22 -6.8816 2.00000
23 -6.1999 2.00264
24 -6.1672 2.00524
25 -5.8727 1.99680
26 0.3566 0.00000
27 0.4879 0.00000
28 0.5452 0.00000
29 0.6768 0.00000
30 1.0457 0.00000
31 1.2197 0.00000
32 1.2464 0.00000
33 1.4362 0.00000
34 1.5261 0.00000
35 1.6274 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.041 -0.019 0.002 0.051 0.024 -0.003
-16.767 20.574 0.052 0.024 -0.003 -0.065 -0.031 0.004
-0.041 0.052 -10.252 0.011 -0.036 12.664 -0.015 0.048
-0.019 0.024 0.011 -10.256 0.064 -0.015 12.670 -0.085
0.002 -0.003 -0.036 0.064 -10.352 0.048 -0.085 12.798
0.051 -0.065 12.664 -0.015 0.048 -15.563 0.020 -0.064
0.024 -0.031 -0.015 12.670 -0.085 0.020 -15.571 0.114
-0.003 0.004 0.048 -0.085 12.798 -0.064 0.114 -15.744
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.143 0.065 -0.008 0.058 0.026 -0.003
0.576 0.140 0.133 0.062 -0.008 0.026 0.012 -0.002
0.143 0.133 2.261 -0.027 0.071 0.277 -0.016 0.049
0.065 0.062 -0.027 2.294 -0.122 -0.016 0.288 -0.086
-0.008 -0.008 0.071 -0.122 2.470 0.049 -0.087 0.416
0.058 0.026 0.277 -0.016 0.049 0.038 -0.005 0.014
0.026 0.012 -0.016 0.288 -0.087 -0.005 0.042 -0.024
-0.003 -0.002 0.049 -0.086 0.416 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 146.85405 1265.22596 -343.47781 -45.33782 -36.55554 -721.56739
Hartree 839.47326 1701.94812 494.33224 -38.21305 -23.78778 -466.62271
E(xc) -204.57814 -203.92840 -204.92330 0.04876 -0.05775 -0.63618
Local -1564.64431 -3522.44234 -743.00269 85.72890 57.75103 1163.48100
n-local 14.93050 13.59855 15.51892 -0.33398 0.00826 0.84693
augment 7.61893 6.96169 8.03334 0.00684 0.05810 0.78093
Kinetic 749.78541 728.28150 763.18552 -1.80448 2.54393 23.55500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0272479 -2.8218732 -2.8007280 0.0951612 -0.0397505 -0.1624200
in kB -4.8501880 -4.5211413 -4.4872629 0.1524652 -0.0636874 -0.2602256
external PRESSURE = -4.6195307 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.185E+03 0.576E+02 0.354E+02 -.202E+03 -.654E+02 -.951E+00 0.167E+02 0.782E+01 0.109E-03 0.137E-03 0.235E-03
-.133E+03 -.439E+02 0.148E+03 0.138E+03 0.456E+02 -.163E+03 -.468E+01 -.157E+01 0.152E+02 0.189E-03 0.670E-04 -.514E-03
0.854E+02 0.535E+02 -.182E+03 -.831E+02 -.585E+02 0.200E+03 -.227E+01 0.502E+01 -.178E+02 0.253E-04 -.162E-03 0.742E-03
0.920E+02 -.160E+03 0.234E+02 -.105E+03 0.171E+03 -.324E+02 0.129E+02 -.107E+02 0.892E+01 0.918E-04 0.130E-03 0.868E-04
0.114E+03 0.138E+03 -.211E+02 -.117E+03 -.140E+03 0.211E+02 0.262E+01 0.237E+01 0.152E-01 -.483E-03 0.509E-03 0.784E-03
-.165E+03 0.809E+02 0.422E+02 0.169E+03 -.823E+02 -.423E+02 -.331E+01 0.138E+01 0.491E-01 0.264E-03 0.100E-02 -.369E-03
0.106E+03 -.903E+02 -.132E+03 -.107E+03 0.921E+02 0.135E+03 0.141E+01 -.190E+01 -.213E+01 0.115E-03 -.617E-03 0.192E-03
-.777E+02 -.152E+03 0.625E+02 0.793E+02 0.156E+03 -.632E+02 -.166E+01 -.315E+01 0.755E+00 0.270E-03 -.624E-03 -.236E-03
0.934E+01 0.400E+02 -.327E+02 -.932E+01 -.426E+02 0.348E+02 -.153E-01 0.248E+01 -.207E+01 -.367E-04 -.108E-04 0.680E-04
0.451E+02 0.157E+02 0.267E+02 -.476E+02 -.158E+02 -.287E+02 0.243E+01 0.136E+00 0.203E+01 -.433E-04 0.168E-04 0.349E-04
-.286E+02 0.247E+02 0.409E+02 0.297E+02 -.261E+02 -.436E+02 -.111E+01 0.138E+01 0.270E+01 0.213E-04 0.333E-04 -.634E-04
-.453E+02 0.101E+02 -.278E+02 0.474E+02 -.102E+02 0.302E+02 -.214E+01 0.801E-01 -.232E+01 0.253E-04 0.587E-04 0.217E-04
0.504E+02 -.167E+02 -.992E+01 -.535E+02 0.174E+02 0.972E+01 0.311E+01 -.664E+00 0.198E+00 -.122E-04 -.297E-04 0.625E-04
-.722E+01 -.233E+02 -.490E+02 0.850E+01 0.244E+02 0.517E+02 -.130E+01 -.114E+01 -.267E+01 0.831E-05 -.133E-04 0.506E-04
-.313E+00 -.132E+02 0.156E+02 0.286E+01 0.173E+02 -.172E+02 -.254E+01 -.405E+01 0.160E+01 0.137E-04 -.378E-04 0.238E-04
0.186E+01 -.309E+02 0.440E+02 -.258E+01 0.325E+02 -.468E+02 0.727E+00 -.157E+01 0.273E+01 0.360E-04 -.115E-05 -.437E-04
-.386E+02 -.334E+02 -.179E+02 0.408E+02 0.349E+02 0.196E+02 -.217E+01 -.154E+01 -.170E+01 -.105E-04 -.128E-04 -.857E-05
0.228E+02 0.913E+01 0.826E+00 -.254E+02 -.132E+02 0.758E+00 0.254E+01 0.408E+01 -.158E+01 0.480E-04 0.205E-04 0.160E-04
-----------------------------------------------------------------------------------------------
-.364E+01 -.731E+01 -.117E+02 0.284E-13 0.835E-13 0.524E-13 0.362E+01 0.730E+01 0.118E+02 0.630E-03 0.464E-03 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72765 2.10595 4.95086 -0.044794 -0.007272 0.019474
5.71452 4.49022 4.12342 -0.035785 0.065110 -0.004618
3.22708 3.52199 6.71035 0.008240 0.030445 0.004378
3.73196 5.83181 5.39361 0.112072 0.043076 -0.135301
3.33468 2.14171 5.82214 -0.007046 0.057892 0.023147
6.06732 2.92730 4.47703 0.042874 0.015340 -0.035275
3.00520 5.15184 6.69620 -0.070837 -0.067459 0.129673
5.12454 5.96891 4.52424 -0.028436 -0.027397 -0.001481
3.34074 1.00321 6.77183 0.002942 -0.031255 0.011146
2.19151 2.07965 4.87179 -0.016995 -0.030180 -0.019281
6.57991 2.29236 3.23877 -0.000680 -0.028256 -0.015792
7.07329 2.89238 5.57405 0.015944 0.002342 0.025637
1.55270 5.46118 6.60357 0.019010 -0.009824 -0.005837
3.61126 5.68643 7.94545 -0.009462 -0.003238 0.003079
3.12832 9.19506 4.38455 0.005849 0.015109 -0.022952
4.79404 6.69160 3.27145 0.010263 -0.012269 -0.006747
6.14534 6.69324 5.33125 0.001244 -0.000638 0.024999
2.75079 8.59032 4.62000 -0.004404 -0.011526 0.005751
-----------------------------------------------------------------------------------
total drift: -0.020780 -0.000758 0.012741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3646164055 eV
energy without entropy= -91.3789157715 energy(sigma->0) = -91.36938286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.218
3 1.236 2.973 0.005 4.214
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.306 1.935
6 0.671 0.957 0.309 1.937
7 0.673 0.958 0.308 1.938
8 0.672 0.954 0.305 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 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): 156.246
User time (sec): 155.482
System time (sec): 0.764
Elapsed time (sec): 156.374
Maximum memory used (kb): 891676.
Average memory used (kb): N/A
Minor page faults: 162166
Major page faults: 0
Voluntary context switches: 2816