./iterations/neb0_image03_iter274_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 09:17:31
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 0.458 0.266 0.485- 6 1.63 5 1.63
2 0.542 0.494 0.371- 6 1.63 8 1.64
3 0.304 0.359 0.688- 5 1.64 7 1.64
4 0.300 0.626 0.630- 18 0.97 7 1.65
5 0.325 0.241 0.577- 9 1.48 10 1.50 1 1.63 3 1.64
6 0.588 0.348 0.431- 11 1.48 12 1.49 2 1.63 1 1.63
7 0.251 0.508 0.735- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.566 0.656 0.367- 16 1.48 17 1.49 15 1.49 2 1.64
9 0.342 0.113 0.650- 5 1.48
10 0.206 0.237 0.486- 5 1.50
11 0.647 0.269 0.321- 6 1.48
12 0.683 0.368 0.543- 6 1.49
13 0.102 0.500 0.751- 7 1.50
14 0.318 0.544 0.862- 7 1.48
15 0.433 0.720 0.350- 8 1.49
16 0.652 0.692 0.251- 8 1.48
17 0.628 0.702 0.494- 8 1.49
18 0.264 0.628 0.540- 4 0.97
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)
0.457962860 0.265595910 0.485109560
0.542346090 0.493528110 0.370542880
0.303797510 0.359452470 0.687793640
0.299776540 0.625923120 0.630092630
0.324892340 0.240961770 0.576776040
0.587827450 0.348488430 0.430523240
0.251258660 0.508108990 0.734601250
0.566466370 0.656124560 0.367055560
0.341915130 0.112917330 0.649889850
0.205833290 0.237330910 0.486311210
0.647435500 0.269356530 0.320573150
0.683127670 0.368227790 0.543441470
0.102436350 0.500262270 0.750504460
0.317576910 0.543601130 0.862386360
0.432699400 0.719889340 0.349759010
0.652312940 0.692122510 0.251448610
0.628002730 0.702362610 0.494054010
0.264418370 0.628264240 0.540194650
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)
0.45796286 0.26559591 0.48510956
0.54234609 0.49352811 0.37054288
0.30379751 0.35945247 0.68779364
0.29977654 0.62592312 0.63009263
0.32489234 0.24096177 0.57677604
0.58782745 0.34848843 0.43052324
0.25125866 0.50810899 0.73460125
0.56646637 0.65612456 0.36705556
0.34191513 0.11291733 0.64988985
0.20583329 0.23733091 0.48631121
0.64743550 0.26935653 0.32057315
0.68312767 0.36822779 0.54344147
0.10243635 0.50026227 0.75050446
0.31757691 0.54360113 0.86238636
0.43269940 0.71988934 0.34975901
0.65231294 0.69212251 0.25144861
0.62800273 0.70236261 0.49405401
0.26441837 0.62826424 0.54019465
position of ions in cartesian coordinates (Angst):
4.57962860 2.65595910 4.85109560
5.42346090 4.93528110 3.70542880
3.03797510 3.59452470 6.87793640
2.99776540 6.25923120 6.30092630
3.24892340 2.40961770 5.76776040
5.87827450 3.48488430 4.30523240
2.51258660 5.08108990 7.34601250
5.66466370 6.56124560 3.67055560
3.41915130 1.12917330 6.49889850
2.05833290 2.37330910 4.86311210
6.47435500 2.69356530 3.20573150
6.83127670 3.68227790 5.43441470
1.02436350 5.00262270 7.50504460
3.17576910 5.43601130 8.62386360
4.32699400 7.19889340 3.49759010
6.52312940 6.92122510 2.51448610
6.28002730 7.02362610 4.94054010
2.64418370 6.28264240 5.40194650
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3641244E+03 (-0.1433080E+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 = 847.55003409
-Hartree energ DENC = -2640.54294276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85663236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00000133
eigenvalues EBANDS = -275.46418856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.12435446 eV
energy without entropy = 364.12435313 energy(sigma->0) = 364.12435402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3632687E+03 (-0.3512102E+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 = 847.55003409
-Hartree energ DENC = -2640.54294276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85663236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145004
eigenvalues EBANDS = -638.73435973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.85563200 eV
energy without entropy = 0.85418195 energy(sigma->0) = 0.85514865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9698984E+02 (-0.9669027E+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 = 847.55003409
-Hartree energ DENC = -2640.54294276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85663236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02132964
eigenvalues EBANDS = -735.74407514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.13420381 eV
energy without entropy = -96.15553345 energy(sigma->0) = -96.14131369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4232945E+01 (-0.4223140E+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 = 847.55003409
-Hartree energ DENC = -2640.54294276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85663236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02589727
eigenvalues EBANDS = -739.98158780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36714885 eV
energy without entropy = -100.39304611 energy(sigma->0) = -100.37578127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8143182E-01 (-0.8140905E-01)
number of electron 50.0000017 magnetization
augmentation part 2.6815197 magnetization
Broyden mixing:
rms(total) = 0.22377E+01 rms(broyden)= 0.22366E+01
rms(prec ) = 0.27496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2640.54294276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85663236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02558887
eigenvalues EBANDS = -740.06271121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.44858066 eV
energy without entropy = -100.47416953 energy(sigma->0) = -100.45711028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8724540E+01 (-0.3138230E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1187780 magnetization
Broyden mixing:
rms(total) = 0.11779E+01 rms(broyden)= 0.11775E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2744.41304732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65792923
PAW double counting = 3123.54790183 -3061.98270138
entropy T*S EENTRO = 0.02566117
eigenvalues EBANDS = -632.74496925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72404044 eV
energy without entropy = -91.74970161 energy(sigma->0) = -91.73259417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8491032E+00 (-0.1807210E+00)
number of electron 50.0000015 magnetization
augmentation part 2.0311703 magnetization
Broyden mixing:
rms(total) = 0.48498E+00 rms(broyden)= 0.48491E+00
rms(prec ) = 0.59248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1326 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2771.06158435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78162664
PAW double counting = 4777.41966817 -4715.97572089
entropy T*S EENTRO = 0.02538777
eigenvalues EBANDS = -607.24949983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87493722 eV
energy without entropy = -90.90032498 energy(sigma->0) = -90.88339981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3916872E+00 (-0.5551869E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0525950 magnetization
Broyden mixing:
rms(total) = 0.17054E+00 rms(broyden)= 0.17052E+00
rms(prec ) = 0.23247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2028 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2786.33429827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04052927
PAW double counting = 5501.79245312 -5440.35566145
entropy T*S EENTRO = 0.02465132
eigenvalues EBANDS = -592.83610930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48325002 eV
energy without entropy = -90.50790134 energy(sigma->0) = -90.49146713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9041987E-01 (-0.1384458E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0567544 magnetization
Broyden mixing:
rms(total) = 0.44135E-01 rms(broyden)= 0.44113E-01
rms(prec ) = 0.88079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.3531 1.1123 1.1123 1.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2802.41879089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07814297
PAW double counting = 5817.98799851 -5756.60531225
entropy T*S EENTRO = 0.02465893
eigenvalues EBANDS = -577.64471269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39283015 eV
energy without entropy = -90.41748908 energy(sigma->0) = -90.40104979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5992611E-02 (-0.4630002E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0460851 magnetization
Broyden mixing:
rms(total) = 0.33277E-01 rms(broyden)= 0.33260E-01
rms(prec ) = 0.57746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
2.1656 2.1656 0.8937 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2810.81392299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43457451
PAW double counting = 5851.99201395 -5790.62350458
entropy T*S EENTRO = 0.02462444
eigenvalues EBANDS = -569.58580815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38683754 eV
energy without entropy = -90.41146198 energy(sigma->0) = -90.39504568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3630507E-02 (-0.6406308E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0485193 magnetization
Broyden mixing:
rms(total) = 0.13244E-01 rms(broyden)= 0.13240E-01
rms(prec ) = 0.34890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.6369 2.1247 1.0430 1.0430 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2811.80686421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39231998
PAW double counting = 5806.17016558 -5744.77073655
entropy T*S EENTRO = 0.02453466
eigenvalues EBANDS = -568.58507280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39046805 eV
energy without entropy = -90.41500271 energy(sigma->0) = -90.39864627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3623776E-02 (-0.6157948E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0515192 magnetization
Broyden mixing:
rms(total) = 0.11921E-01 rms(broyden)= 0.11914E-01
rms(prec ) = 0.23696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.6989 2.6989 1.1678 1.1678 0.9823 1.0554 1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2814.56290591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47264694
PAW double counting = 5803.65684930 -5742.24466624
entropy T*S EENTRO = 0.02443757
eigenvalues EBANDS = -565.92563877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39409182 eV
energy without entropy = -90.41852939 energy(sigma->0) = -90.40223768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.4090789E-02 (-0.1293039E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0510342 magnetization
Broyden mixing:
rms(total) = 0.80666E-02 rms(broyden)= 0.80652E-02
rms(prec ) = 0.14723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6799
3.5805 2.3285 2.3285 0.9403 1.0841 1.0841 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2815.80546149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46724258
PAW double counting = 5783.38342531 -5721.96416600
entropy T*S EENTRO = 0.02444064
eigenvalues EBANDS = -564.68884894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39818261 eV
energy without entropy = -90.42262325 energy(sigma->0) = -90.40632949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3323288E-02 (-0.1218031E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0494386 magnetization
Broyden mixing:
rms(total) = 0.51621E-02 rms(broyden)= 0.51601E-02
rms(prec ) = 0.84013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7571
4.5439 2.4867 2.4867 1.0004 1.0004 1.1561 1.1561 1.0958 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2817.27152288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51221923
PAW double counting = 5799.41671483 -5737.99932335
entropy T*S EENTRO = 0.02439390
eigenvalues EBANDS = -563.26917291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40150590 eV
energy without entropy = -90.42589980 energy(sigma->0) = -90.40963720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2249305E-02 (-0.3426264E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0492432 magnetization
Broyden mixing:
rms(total) = 0.29412E-02 rms(broyden)= 0.29404E-02
rms(prec ) = 0.48911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
5.5771 2.6895 2.4049 1.6908 1.0400 1.0400 1.1036 1.1036 0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2817.61121465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51211399
PAW double counting = 5796.32652667 -5734.91021047
entropy T*S EENTRO = 0.02436191
eigenvalues EBANDS = -562.93051793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40375520 eV
energy without entropy = -90.42811712 energy(sigma->0) = -90.41187584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1342121E-02 (-0.3588869E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0505451 magnetization
Broyden mixing:
rms(total) = 0.26428E-02 rms(broyden)= 0.26408E-02
rms(prec ) = 0.37774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8359
5.8596 2.7802 2.5641 1.6681 1.0308 1.0308 1.1396 1.1396 1.0480 1.0480
0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2817.48365128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49620204
PAW double counting = 5791.53034989 -5730.11115280
entropy T*S EENTRO = 0.02435314
eigenvalues EBANDS = -563.04638361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40509732 eV
energy without entropy = -90.42945046 energy(sigma->0) = -90.41321504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.6107167E-03 (-0.1116033E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0500577 magnetization
Broyden mixing:
rms(total) = 0.11976E-02 rms(broyden)= 0.11969E-02
rms(prec ) = 0.17448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8547
6.3147 2.9372 2.2476 2.2476 1.0574 1.0574 1.2138 1.2138 1.1197 1.1197
0.9522 0.7750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2817.57041969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49941472
PAW double counting = 5794.99234071 -5733.57467530
entropy T*S EENTRO = 0.02436468
eigenvalues EBANDS = -562.96191845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40570804 eV
energy without entropy = -90.43007273 energy(sigma->0) = -90.41382960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2608299E-03 (-0.5375775E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0499288 magnetization
Broyden mixing:
rms(total) = 0.10783E-02 rms(broyden)= 0.10778E-02
rms(prec ) = 0.14893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9220
7.0035 3.6334 2.5726 2.1907 1.4455 1.0730 1.0730 0.9308 0.9308 1.0309
1.0309 1.0353 1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2817.52516711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49612681
PAW double counting = 5794.73241541 -5733.31462864
entropy T*S EENTRO = 0.02435308
eigenvalues EBANDS = -563.00425372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40596887 eV
energy without entropy = -90.43032195 energy(sigma->0) = -90.41408657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1297860E-03 (-0.1262214E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0499391 magnetization
Broyden mixing:
rms(total) = 0.57261E-03 rms(broyden)= 0.57251E-03
rms(prec ) = 0.80228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9145
7.1411 3.8318 2.5386 2.2221 1.5522 1.1042 1.1042 1.1423 1.1423 1.1219
1.1219 1.0303 0.8870 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2817.53311007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49657256
PAW double counting = 5795.20882323 -5733.79097115
entropy T*S EENTRO = 0.02434424
eigenvalues EBANDS = -562.99694274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40609866 eV
energy without entropy = -90.43044290 energy(sigma->0) = -90.41421340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.7986074E-04 (-0.3129358E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0501088 magnetization
Broyden mixing:
rms(total) = 0.72582E-03 rms(broyden)= 0.72498E-03
rms(prec ) = 0.93884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9161
7.2571 4.1468 2.5583 2.5583 1.1312 1.1312 1.4901 1.4901 1.0684 1.0684
1.0957 1.0957 0.9325 0.9325 0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2817.51090597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49550831
PAW double counting = 5794.55782111 -5733.13958337
entropy T*S EENTRO = 0.02433642
eigenvalues EBANDS = -563.01854030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40617852 eV
energy without entropy = -90.43051494 energy(sigma->0) = -90.41429066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3460363E-04 (-0.7989155E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0500575 magnetization
Broyden mixing:
rms(total) = 0.21833E-03 rms(broyden)= 0.21805E-03
rms(prec ) = 0.28769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9021
7.4352 4.4942 2.6575 2.5279 1.8417 1.1972 1.1972 1.0721 1.0721 1.0971
1.0971 0.9918 0.9918 1.0037 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2817.51226329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49568349
PAW double counting = 5794.95364960 -5733.53568122
entropy T*S EENTRO = 0.02434253
eigenvalues EBANDS = -563.01712951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40621312 eV
energy without entropy = -90.43055565 energy(sigma->0) = -90.41432730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8259585E-05 (-0.6922681E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0500575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.55003409
-Hartree energ DENC = -2817.51707275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49603050
PAW double counting = 5795.07513668 -5733.65721928
entropy T*S EENTRO = 0.02434527
eigenvalues EBANDS = -563.01262708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40622138 eV
energy without entropy = -90.43056665 energy(sigma->0) = -90.41433647
--------------------------------------------------------------------------------------------------------
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 -79.7187 2 -79.6602 3 -79.6311 4 -79.6821 5 -93.1171
6 -93.0642 7 -92.9522 8 -92.7145 9 -39.6631 10 -39.6554
11 -39.5954 12 -39.5992 13 -39.5009 14 -39.5441 15 -39.6945
16 -39.7185 17 -39.6907 18 -44.0631
E-fermi : -5.7719 XC(G=0): -2.6673 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2503 2.00000
2 -24.0406 2.00000
3 -23.6663 2.00000
4 -23.3493 2.00000
5 -14.1584 2.00000
6 -13.4236 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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--------------------------------------------------------------------------------------------------------
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
13.687 -16.770 -0.029 -0.018 0.002 0.036 0.023 -0.002
-16.770 20.579 0.037 0.023 -0.002 -0.046 -0.029 0.003
-0.029 0.037 -10.251 0.024 -0.048 12.663 -0.032 0.064
-0.018 0.023 0.024 -10.262 0.067 -0.032 12.678 -0.089
0.002 -0.002 -0.048 0.067 -10.344 0.064 -0.089 12.787
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0.023 -0.029 -0.032 12.678 -0.089 0.043 -15.581 0.120
-0.002 0.003 0.064 -0.089 12.787 -0.086 0.120 -15.728
total augmentation occupancy for first ion, spin component: 1
3.031 0.584 0.100 0.062 -0.006 0.040 0.025 -0.002
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0.100 0.093 2.278 -0.046 0.100 0.281 -0.032 0.066
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-0.002 -0.001 0.066 -0.092 0.407 0.019 -0.026 0.076
------------------------ 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 -57.39538 888.52337 16.41992 42.63388 -101.58159 -601.75929
Hartree 716.43930 1345.96485 755.10229 13.12563 -53.39425 -445.00015
E(xc) -204.49489 -203.74437 -204.28814 0.08438 -0.10662 -0.22260
Local -1249.76133 -2795.57041 -1345.29601 -52.18546 149.38172 1041.34504
n-local 15.96948 15.90860 17.23428 0.25132 -0.46560 -0.12908
augment 8.02605 7.08949 6.80484 -0.17399 0.27802 -0.01921
Kinetic 760.67714 732.35744 743.93557 -3.77999 5.68712 5.81824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0065803 -1.9379748 -2.5541979 -0.0442381 -0.2011981 0.0329590
in kB -4.8170749 -3.1049793 -4.0922780 -0.0708772 -0.3223550 0.0528062
external PRESSURE = -4.0047774 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.154E+03 0.591E+02 0.319E+02 -.166E+03 -.665E+02 -.800E+00 0.118E+02 0.745E+01 -.903E-04 -.924E-03 -.488E-03
-.245E+02 -.433E+02 0.125E+03 0.107E+02 0.399E+02 -.137E+03 0.138E+02 0.338E+01 0.115E+02 -.979E-03 -.259E-03 -.483E-03
0.444E+02 0.748E+02 -.142E+03 -.382E+02 -.802E+02 0.156E+03 -.612E+01 0.536E+01 -.131E+02 -.331E-03 -.119E-03 0.382E-03
0.103E+02 -.184E+03 -.211E+02 0.147E+02 0.207E+03 0.388E+02 -.250E+02 -.225E+02 -.176E+02 -.452E-03 0.165E-03 -.524E-03
0.942E+02 0.145E+03 0.226E+01 -.965E+02 -.148E+03 -.234E+01 0.221E+01 0.270E+01 0.127E+00 -.294E-04 0.368E-03 0.327E-03
-.155E+03 0.673E+02 0.265E+02 0.159E+03 -.683E+02 -.265E+02 -.381E+01 0.877E+00 0.829E-01 -.779E-03 0.775E-03 -.479E-03
0.951E+02 -.425E+02 -.138E+03 -.966E+02 0.441E+02 0.141E+03 0.142E+01 -.165E+01 -.215E+01 -.250E-03 -.125E-02 0.257E-03
-.475E+02 -.143E+03 0.417E+02 0.480E+02 0.146E+03 -.415E+02 -.753E+00 -.310E+01 -.163E+00 -.369E-03 -.116E-02 -.102E-03
0.298E+01 0.450E+02 -.226E+02 -.260E+01 -.478E+02 0.242E+02 -.370E+00 0.277E+01 -.159E+01 -.820E-04 -.155E-03 0.453E-04
0.433E+02 0.169E+02 0.271E+02 -.457E+02 -.170E+02 -.289E+02 0.247E+01 0.891E-01 0.188E+01 -.134E-03 -.383E-04 -.312E-04
-.299E+02 0.287E+02 0.351E+02 0.312E+02 -.305E+02 -.376E+02 -.129E+01 0.172E+01 0.241E+01 0.779E-04 -.174E-03 -.952E-04
-.430E+02 0.272E+01 -.289E+02 0.451E+02 -.229E+01 0.313E+02 -.200E+01 -.401E+00 -.239E+01 0.124E-03 -.227E-04 0.751E-04
0.479E+02 -.327E+01 -.171E+02 -.508E+02 0.316E+01 0.174E+02 0.306E+01 0.173E+00 -.366E+00 -.947E-04 -.525E-04 0.217E-04
-.927E+01 -.142E+02 -.469E+02 0.107E+02 0.149E+02 0.497E+02 -.145E+01 -.783E+00 -.278E+01 -.196E-04 0.692E-05 0.122E-03
0.247E+02 -.302E+02 0.170E+02 -.274E+02 0.316E+02 -.174E+02 0.275E+01 -.133E+01 0.370E+00 -.172E-03 0.135E-03 -.754E-05
-.255E+02 -.204E+02 0.320E+02 0.274E+02 0.212E+02 -.345E+02 -.181E+01 -.770E+00 0.246E+01 0.886E-04 0.109E-03 -.137E-03
-.254E+02 -.265E+02 -.245E+02 0.268E+02 0.275E+02 0.273E+02 -.127E+01 -.985E+00 -.271E+01 0.183E-04 0.104E-03 0.830E-04
0.447E+02 -.236E+02 0.848E+02 -.477E+02 0.240E+02 -.929E+02 0.292E+01 -.424E+00 0.789E+01 -.304E-03 0.459E-04 -.689E-03
-----------------------------------------------------------------------------------------------
0.160E+02 0.304E+01 0.876E+01 -.711E-13 -.426E-13 0.284E-13 -.160E+02 -.304E+01 -.874E+01 -.378E-02 -.244E-02 -.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57963 2.65596 4.85110 -0.074243 -0.031179 -0.020736
5.42346 4.93528 3.70543 -0.020886 -0.070378 -0.051235
3.03798 3.59452 6.87794 0.034818 -0.041881 0.005478
2.99777 6.25923 6.30093 0.061233 0.125233 0.052992
3.24892 2.40962 5.76776 -0.139037 0.022214 0.049865
5.87827 3.48488 4.30523 0.100022 -0.074134 0.060441
2.51259 5.08109 7.34601 -0.073145 -0.136210 0.202883
5.66466 6.56125 3.67056 -0.243951 0.074558 0.046464
3.41915 1.12917 6.49890 0.009358 -0.031373 0.004699
2.05833 2.37331 4.86311 0.066832 -0.007081 0.009674
6.47436 2.69357 3.20573 0.048819 -0.067734 -0.059081
6.83128 3.68228 5.43441 0.021502 0.027922 0.000686
1.02436 5.00262 7.50504 0.111231 0.066249 -0.120034
3.17577 5.43601 8.62386 0.008403 -0.023793 0.005711
4.32699 7.19889 3.49759 -0.001770 0.053932 -0.001811
6.52313 6.92123 2.51449 0.104212 0.026352 -0.087331
6.28003 7.02363 4.94054 0.091844 0.056488 0.073282
2.64418 6.28264 5.40195 -0.105241 0.030815 -0.171947
-----------------------------------------------------------------------------------
total drift: -0.009818 0.000201 0.012120
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4062213809 eV
energy without entropy= -90.4305666472 energy(sigma->0) = -90.41433647
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.986 0.004 4.223
2 1.234 2.980 0.005 4.218
3 1.234 2.979 0.004 4.218
4 1.245 2.950 0.011 4.206
5 0.669 0.958 0.313 1.941
6 0.670 0.964 0.315 1.950
7 0.674 0.961 0.302 1.937
8 0.688 0.984 0.206 1.879
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.77 1.16 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.404
User time (sec): 159.584
System time (sec): 0.820
Elapsed time (sec): 160.508
Maximum memory used (kb): 896432.
Average memory used (kb): N/A
Minor page faults: 147100
Major page faults: 0
Voluntary context switches: 2840