./iterations/neb0_image07_iter43_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 2024.09.29 22:28:37
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 0.470 0.221 0.483- 5 1.63 6 1.64
2 0.548 0.462 0.400- 6 1.63 8 1.65
3 0.334 0.357 0.671- 7 1.63 5 1.65
4 0.364 0.590 0.549- 7 1.64 8 1.68
5 0.333 0.226 0.571- 9 1.47 10 1.48 1 1.63 3 1.65
6 0.599 0.313 0.442- 11 1.47 12 1.48 2 1.63 1 1.64
7 0.297 0.515 0.680- 14 1.49 13 1.50 3 1.63 4 1.64
8 0.501 0.611 0.454- 16 1.50 17 1.51 2 1.65 4 1.68
9 0.329 0.109 0.660- 5 1.47
10 0.216 0.234 0.480- 5 1.48
11 0.663 0.249 0.327- 6 1.47
12 0.693 0.330 0.555- 6 1.48
13 0.149 0.533 0.683- 7 1.50
14 0.349 0.569 0.809- 7 1.49
15 0.344 0.808 0.417- 18 0.76
16 0.492 0.683 0.323- 8 1.50
17 0.601 0.682 0.542- 8 1.51
18 0.330 0.781 0.486- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469535480 0.221030360 0.482770610
0.547755390 0.462020440 0.400174720
0.333550240 0.357125670 0.670783460
0.364306780 0.589892250 0.549378520
0.332514950 0.225993840 0.571137890
0.598815070 0.313125000 0.442151950
0.297005530 0.515280100 0.679524160
0.500920800 0.610589540 0.453754110
0.329271860 0.109105700 0.659689920
0.215912730 0.233794660 0.480236190
0.663383380 0.249177120 0.326647540
0.693361200 0.329689130 0.554532110
0.148568230 0.532776490 0.682842040
0.348828740 0.568528440 0.809063240
0.343708090 0.808336890 0.416959160
0.491873380 0.683018860 0.323108020
0.600938460 0.681638630 0.542087210
0.329835830 0.781394840 0.486217130
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)
0.46953548 0.22103036 0.48277061
0.54775539 0.46202044 0.40017472
0.33355024 0.35712567 0.67078346
0.36430678 0.58989225 0.54937852
0.33251495 0.22599384 0.57113789
0.59881507 0.31312500 0.44215195
0.29700553 0.51528010 0.67952416
0.50092080 0.61058954 0.45375411
0.32927186 0.10910570 0.65968992
0.21591273 0.23379466 0.48023619
0.66338338 0.24917712 0.32664754
0.69336120 0.32968913 0.55453211
0.14856823 0.53277649 0.68284204
0.34882874 0.56852844 0.80906324
0.34370809 0.80833689 0.41695916
0.49187338 0.68301886 0.32310802
0.60093846 0.68163863 0.54208721
0.32983583 0.78139484 0.48621713
position of ions in cartesian coordinates (Angst):
4.69535480 2.21030360 4.82770610
5.47755390 4.62020440 4.00174720
3.33550240 3.57125670 6.70783460
3.64306780 5.89892250 5.49378520
3.32514950 2.25993840 5.71137890
5.98815070 3.13125000 4.42151950
2.97005530 5.15280100 6.79524160
5.00920800 6.10589540 4.53754110
3.29271860 1.09105700 6.59689920
2.15912730 2.33794660 4.80236190
6.63383380 2.49177120 3.26647540
6.93361200 3.29689130 5.54532110
1.48568230 5.32776490 6.82842040
3.48828740 5.68528440 8.09063240
3.43708090 8.08336890 4.16959160
4.91873380 6.83018860 3.23108020
6.00938460 6.81638630 5.42087210
3.29835830 7.81394840 4.86217130
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4066 (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) : 0.3752351E+03 (-0.1431800E+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 = 1134.69107305
-Hartree energ DENC = -2923.86222927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45696125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00110937
eigenvalues EBANDS = -268.77444862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.23506503 eV
energy without entropy = 375.23617440 energy(sigma->0) = 375.23543482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3713434E+03 (-0.3583020E+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 = 1134.69107305
-Hartree energ DENC = -2923.86222927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45696125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00497179
eigenvalues EBANDS = -640.12392274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.89167207 eV
energy without entropy = 3.88670028 energy(sigma->0) = 3.89001480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001764E+03 (-0.9983922E+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 = 1134.69107305
-Hartree energ DENC = -2923.86222927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45696125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01384846
eigenvalues EBANDS = -740.30923145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.28475997 eV
energy without entropy = -96.29860843 energy(sigma->0) = -96.28937612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4454555E+01 (-0.4443358E+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 = 1134.69107305
-Hartree energ DENC = -2923.86222927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45696125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01615926
eigenvalues EBANDS = -744.76609720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.73931492 eV
energy without entropy = -100.75547418 energy(sigma->0) = -100.74470134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8751585E-01 (-0.8748451E-01)
number of electron 50.0000159 magnetization
augmentation part 2.7003503 magnetization
Broyden mixing:
rms(total) = 0.22777E+01 rms(broyden)= 0.22768E+01
rms(prec ) = 0.27791E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -2923.86222927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45696125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01593403
eigenvalues EBANDS = -744.85338782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.82683077 eV
energy without entropy = -100.84276480 energy(sigma->0) = -100.83214211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8647327E+01 (-0.3053948E+01)
number of electron 50.0000136 magnetization
augmentation part 2.1351261 magnetization
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11917E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
1.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3025.92048209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.22543713
PAW double counting = 3166.94028505 -3105.33346625
entropy T*S EENTRO = 0.02257601
eigenvalues EBANDS = -639.44007737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.17950327 eV
energy without entropy = -92.20207928 energy(sigma->0) = -92.18702861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8756124E+00 (-0.1689088E+00)
number of electron 50.0000134 magnetization
augmentation part 2.0459362 magnetization
Broyden mixing:
rms(total) = 0.48180E+00 rms(broyden)= 0.48173E+00
rms(prec ) = 0.58645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.1128 1.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3053.16967925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40794481
PAW double counting = 4906.67353149 -4845.20138533
entropy T*S EENTRO = 0.02068812
eigenvalues EBANDS = -613.36121492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30389084 eV
energy without entropy = -91.32457896 energy(sigma->0) = -91.31078688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3819574E+00 (-0.5570415E-01)
number of electron 50.0000135 magnetization
augmentation part 2.0654166 magnetization
Broyden mixing:
rms(total) = 0.16427E+00 rms(broyden)= 0.16425E+00
rms(prec ) = 0.22446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1821 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3069.04784819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69241389
PAW double counting = 5679.14798879 -5617.68605548
entropy T*S EENTRO = 0.01805369
eigenvalues EBANDS = -598.37271036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92193341 eV
energy without entropy = -90.93998710 energy(sigma->0) = -90.92795131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8535000E-01 (-0.1313153E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0677409 magnetization
Broyden mixing:
rms(total) = 0.43272E-01 rms(broyden)= 0.43249E-01
rms(prec ) = 0.87427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
2.4288 1.0972 1.0972 1.6415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3085.00591202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68276548
PAW double counting = 5982.00850245 -5920.60044602
entropy T*S EENTRO = 0.01795264
eigenvalues EBANDS = -583.26567019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83658341 eV
energy without entropy = -90.85453605 energy(sigma->0) = -90.84256762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9764854E-02 (-0.4341010E-02)
number of electron 50.0000134 magnetization
augmentation part 2.0578968 magnetization
Broyden mixing:
rms(total) = 0.30261E-01 rms(broyden)= 0.30248E-01
rms(prec ) = 0.54430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
2.4804 2.4804 0.9625 1.1735 1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3094.80180708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06787659
PAW double counting = 6001.97872578 -5940.58524930
entropy T*S EENTRO = 0.01859166
eigenvalues EBANDS = -573.83118046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82681855 eV
energy without entropy = -90.84541021 energy(sigma->0) = -90.83301577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.5119057E-02 (-0.1478685E-02)
number of electron 50.0000134 magnetization
augmentation part 2.0660709 magnetization
Broyden mixing:
rms(total) = 0.18183E-01 rms(broyden)= 0.18173E-01
rms(prec ) = 0.32883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
2.4922 2.4922 1.1788 1.1788 0.9162 1.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3096.43231240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97712467
PAW double counting = 5911.15852418 -5849.71541071
entropy T*S EENTRO = 0.01866864
eigenvalues EBANDS = -572.16475624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83193761 eV
energy without entropy = -90.85060625 energy(sigma->0) = -90.83816049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1492939E-02 (-0.2230460E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0652086 magnetization
Broyden mixing:
rms(total) = 0.13178E-01 rms(broyden)= 0.13178E-01
rms(prec ) = 0.23721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
3.0141 2.5930 1.5305 0.9553 1.1733 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3098.66623678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06130298
PAW double counting = 5931.28685860 -5869.84661400
entropy T*S EENTRO = 0.01862606
eigenvalues EBANDS = -570.01359167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83343055 eV
energy without entropy = -90.85205661 energy(sigma->0) = -90.83963924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4567420E-02 (-0.4662985E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0606283 magnetization
Broyden mixing:
rms(total) = 0.79955E-02 rms(broyden)= 0.79854E-02
rms(prec ) = 0.13074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
3.7116 2.3954 2.2628 0.9461 1.1330 1.1330 0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3101.20750830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11696184
PAW double counting = 5941.45934462 -5880.01898807
entropy T*S EENTRO = 0.01854812
eigenvalues EBANDS = -567.53258042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83799797 eV
energy without entropy = -90.85654609 energy(sigma->0) = -90.84418068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1522372E-02 (-0.6386336E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0617273 magnetization
Broyden mixing:
rms(total) = 0.51217E-02 rms(broyden)= 0.51211E-02
rms(prec ) = 0.86110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
4.8516 2.6161 2.3003 0.9494 1.1249 1.2113 1.2113 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3101.64053960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11956383
PAW double counting = 5940.75589913 -5879.31172867
entropy T*S EENTRO = 0.01859456
eigenvalues EBANDS = -567.10753384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83952034 eV
energy without entropy = -90.85811490 energy(sigma->0) = -90.84571853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.3327065E-02 (-0.8830824E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0620060 magnetization
Broyden mixing:
rms(total) = 0.33039E-02 rms(broyden)= 0.33002E-02
rms(prec ) = 0.50248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
5.7245 2.6968 2.2584 1.6859 1.1196 1.1196 0.9402 0.9402 1.0574 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3102.01571555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11762020
PAW double counting = 5939.28544210 -5877.84449200
entropy T*S EENTRO = 0.01870888
eigenvalues EBANDS = -566.73063529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84284741 eV
energy without entropy = -90.86155629 energy(sigma->0) = -90.84908370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1065952E-02 (-0.1196431E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0623086 magnetization
Broyden mixing:
rms(total) = 0.25664E-02 rms(broyden)= 0.25662E-02
rms(prec ) = 0.37301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
6.1597 2.7211 2.5358 1.7945 1.0447 1.0447 0.9101 1.0420 1.0420 1.0867
1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3102.01489785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11064094
PAW double counting = 5936.07450223 -5874.63235119
entropy T*S EENTRO = 0.01867069
eigenvalues EBANDS = -566.72670242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84391336 eV
energy without entropy = -90.86258405 energy(sigma->0) = -90.85013692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.8024063E-03 (-0.1375549E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0624856 magnetization
Broyden mixing:
rms(total) = 0.10308E-02 rms(broyden)= 0.10287E-02
rms(prec ) = 0.17190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
7.1511 3.3990 2.5880 2.1436 1.1086 1.1086 1.4430 1.1158 1.1158 0.9267
1.0047 1.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3102.04008285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10998158
PAW double counting = 5937.78924087 -5876.34696369
entropy T*S EENTRO = 0.01860895
eigenvalues EBANDS = -566.70172488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84471576 eV
energy without entropy = -90.86332472 energy(sigma->0) = -90.85091875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5351898E-03 (-0.6158386E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0624815 magnetization
Broyden mixing:
rms(total) = 0.10749E-02 rms(broyden)= 0.10746E-02
rms(prec ) = 0.13316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
7.3275 3.7896 2.5090 2.3783 1.5710 1.0715 1.0715 1.0863 1.0863 1.1222
1.1222 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3101.95610275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10473939
PAW double counting = 5937.30310078 -5875.86089548
entropy T*S EENTRO = 0.01860517
eigenvalues EBANDS = -566.78092231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84525095 eV
energy without entropy = -90.86385612 energy(sigma->0) = -90.85145268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9896992E-04 (-0.5096026E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0624852 magnetization
Broyden mixing:
rms(total) = 0.76646E-03 rms(broyden)= 0.76644E-03
rms(prec ) = 0.97571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0699
7.6093 4.3902 2.6809 2.2103 2.2103 1.1202 1.1202 1.1237 1.1237 1.2209
1.2209 0.9417 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3101.94181671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10395016
PAW double counting = 5937.55061435 -5876.10813509
entropy T*S EENTRO = 0.01861110
eigenvalues EBANDS = -566.79479798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84534992 eV
energy without entropy = -90.86396103 energy(sigma->0) = -90.85155362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.7793047E-04 (-0.2280534E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0622384 magnetization
Broyden mixing:
rms(total) = 0.48037E-03 rms(broyden)= 0.47972E-03
rms(prec ) = 0.59451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9504
7.5980 4.3937 2.6751 2.2140 2.2140 1.1199 1.1199 1.1149 1.1149 1.2088
1.2088 0.9448 1.0088 1.0088 0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3101.96718589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10634721
PAW double counting = 5938.74039723 -5877.29855710
entropy T*S EENTRO = 0.01863606
eigenvalues EBANDS = -566.77128961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84542786 eV
energy without entropy = -90.86406392 energy(sigma->0) = -90.85163988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4115895E-05 (-0.2808491E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0622384 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.69107305
-Hartree energ DENC = -3101.96429479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10613924
PAW double counting = 5938.52877489 -5877.08691583
entropy T*S EENTRO = 0.01863311
eigenvalues EBANDS = -566.77399284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84543197 eV
energy without entropy = -90.86406508 energy(sigma->0) = -90.85164301
--------------------------------------------------------------------------------------------------------
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 -79.7052 2 -79.6785 3 -79.6861 4 -79.7179 5 -93.0783
6 -93.0364 7 -93.1148 8 -93.3397 9 -39.7134 10 -39.7484
11 -39.7189 12 -39.6763 13 -39.6061 14 -39.5896 15 -40.3626
16 -39.7134 17 -39.6744 18 -40.5171
E-fermi : -5.7559 XC(G=0): -2.5678 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3700 2.00000
2 -23.8305 2.00000
3 -23.7842 2.00000
4 -23.2229 2.00000
5 -14.2909 2.00000
6 -13.0666 2.00000
7 -13.0202 2.00000
8 -11.0469 2.00000
9 -10.5072 2.00000
10 -9.9771 2.00000
11 -9.6240 2.00000
12 -9.3061 2.00000
13 -9.2119 2.00000
14 -8.9470 2.00000
15 -8.5281 2.00000
16 -8.4455 2.00000
17 -8.0670 2.00000
18 -7.6292 2.00000
19 -7.5536 2.00000
20 -7.1241 2.00000
21 -6.8908 2.00000
22 -6.6614 2.00000
23 -6.1937 2.00827
24 -6.1586 2.01530
25 -5.9128 1.97212
26 0.1604 0.00000
27 0.3084 0.00000
28 0.4963 0.00000
29 0.6254 0.00000
30 0.7609 0.00000
31 1.3229 0.00000
32 1.4482 0.00000
33 1.4870 0.00000
34 1.5165 0.00000
35 1.7402 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3704 2.00000
2 -23.8310 2.00000
3 -23.7847 2.00000
4 -23.2234 2.00000
5 -14.2910 2.00000
6 -13.0669 2.00000
7 -13.0206 2.00000
8 -11.0475 2.00000
9 -10.5064 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.046 -0.024 0.005 0.057 0.030 -0.006
-16.763 20.569 0.058 0.031 -0.006 -0.073 -0.039 0.007
-0.046 0.058 -10.253 0.010 -0.039 12.665 -0.014 0.052
-0.024 0.031 0.010 -10.253 0.060 -0.014 12.665 -0.080
0.005 -0.006 -0.039 0.060 -10.348 0.052 -0.080 12.793
0.057 -0.073 12.665 -0.014 0.052 -15.564 0.018 -0.070
0.030 -0.039 -0.014 12.665 -0.080 0.018 -15.565 0.108
-0.006 0.007 0.052 -0.080 12.793 -0.070 0.108 -15.736
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.162 0.083 -0.018 0.066 0.033 -0.007
0.580 0.143 0.148 0.077 -0.014 0.030 0.015 -0.003
0.162 0.148 2.283 -0.026 0.077 0.286 -0.015 0.053
0.083 0.077 -0.026 2.300 -0.124 -0.015 0.289 -0.082
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-0.007 -0.003 0.053 -0.082 0.414 0.015 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 44.03324 1272.26936 -181.61369 -72.62082 -38.72372 -729.79765
Hartree 767.88895 1715.36024 618.68957 -55.11258 -32.34892 -477.22017
E(xc) -204.86127 -204.20215 -204.96600 -0.12027 -0.09546 -0.58790
Local -1392.71582 -3547.92216 -1022.10361 126.43425 69.04514 1185.15904
n-local 14.48040 14.55969 15.83840 0.56231 0.91315 -0.65566
augment 7.66529 7.04017 7.72931 -0.03747 -0.11807 0.78508
Kinetic 753.32846 736.75473 755.04603 -0.82109 0.26169 23.36074
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6476922 1.3929180 -3.8469349 -1.7156737 -1.0662052 1.0434762
in kB -4.2420725 2.2317016 -6.1634719 -2.7488135 -1.7082498 1.6718339
external PRESSURE = -2.7246142 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
-----------------------------------------------------------------------------------------------
-.368E+02 0.201E+03 0.714E+02 0.387E+02 -.220E+03 -.813E+02 -.170E+01 0.185E+02 0.977E+01 -.240E-03 -.207E-02 -.682E-03
-.108E+03 -.441E+02 0.174E+03 0.107E+03 0.456E+02 -.194E+03 0.155E+01 -.106E+01 0.198E+02 0.356E-03 -.862E-03 -.101E-02
0.611E+02 0.701E+02 -.192E+03 -.535E+02 -.771E+02 0.209E+03 -.761E+01 0.648E+01 -.174E+02 0.353E-03 -.892E-03 0.119E-02
0.941E+02 -.152E+03 0.347E+01 -.105E+03 0.162E+03 -.110E+02 0.116E+02 -.983E+01 0.716E+01 -.191E-02 0.135E-02 0.769E-04
0.124E+03 0.142E+03 -.114E+02 -.126E+03 -.144E+03 0.117E+02 0.215E+01 0.236E+01 -.216E-01 0.140E-02 0.665E-03 0.135E-03
-.177E+03 0.755E+02 0.377E+02 0.180E+03 -.756E+02 -.376E+02 -.322E+01 -.186E-01 -.478E-01 -.940E-03 -.205E-02 0.542E-03
0.111E+03 -.868E+02 -.142E+03 -.112E+03 0.869E+02 0.145E+03 0.162E+01 0.248E+00 -.279E+01 0.383E-03 -.982E-03 -.231E-03
-.773E+02 -.154E+03 0.530E+02 0.815E+02 0.156E+03 -.548E+02 -.423E+01 -.219E+01 0.201E+01 -.685E-03 0.113E-02 0.650E-03
0.114E+02 0.426E+02 -.297E+02 -.115E+02 -.456E+02 0.318E+02 0.577E-01 0.262E+01 -.203E+01 0.245E-04 -.120E-03 0.695E-04
0.470E+02 0.144E+02 0.270E+02 -.496E+02 -.142E+02 -.291E+02 0.253E+01 -.166E+00 0.197E+01 -.615E-04 -.395E-04 -.454E-04
-.332E+02 0.244E+02 0.386E+02 0.348E+02 -.260E+02 -.414E+02 -.145E+01 0.144E+01 0.260E+01 0.771E-04 -.229E-03 -.151E-03
-.468E+02 0.521E+01 -.293E+02 0.490E+02 -.495E+01 0.320E+02 -.207E+01 -.388E+00 -.242E+01 0.144E-03 -.719E-04 0.193E-03
0.510E+02 -.127E+02 -.141E+02 -.540E+02 0.132E+02 0.139E+02 0.311E+01 -.351E+00 -.143E+00 -.177E-03 0.716E-05 0.101E-03
-.457E+01 -.221E+02 -.493E+02 0.580E+01 0.232E+02 0.519E+02 -.104E+01 -.111E+01 -.276E+01 0.240E-04 0.670E-04 0.183E-03
0.899E+01 -.281E+02 0.315E+02 -.830E+01 0.303E+02 -.360E+02 -.843E+00 -.179E+01 0.460E+01 0.359E-04 0.730E-04 0.101E-03
-.505E+01 -.312E+02 0.441E+02 0.460E+01 0.326E+02 -.465E+02 0.760E-01 -.147E+01 0.279E+01 0.121E-04 0.305E-03 -.245E-03
-.392E+02 -.323E+02 -.197E+02 0.410E+02 0.335E+02 0.213E+02 -.199E+01 -.147E+01 -.177E+01 0.110E-03 0.243E-03 0.186E-03
0.198E+02 -.251E+02 -.987E+01 -.210E+02 0.238E+02 0.143E+02 0.104E+01 0.181E+01 -.462E+01 0.280E-04 0.115E-04 0.119E-03
-----------------------------------------------------------------------------------------------
0.440E+00 -.136E+02 -.167E+02 -.462E-13 -.107E-12 0.167E-12 -.418E+00 0.136E+02 0.167E+02 -.106E-02 -.346E-02 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69535 2.21030 4.82771 0.201591 -0.199826 -0.090245
5.47755 4.62020 4.00175 0.065829 0.446331 0.046400
3.33550 3.57126 6.70783 0.023079 -0.499146 0.085179
3.64307 5.89892 5.49379 0.457816 0.045276 -0.421385
3.32515 2.25994 5.71138 -0.085926 0.184441 0.304077
5.98815 3.13125 4.42152 0.031910 -0.101976 0.028333
2.97006 5.15280 6.79524 -0.154717 0.364288 0.208564
5.00921 6.10590 4.53754 -0.014611 -0.202810 0.262839
3.29272 1.09106 6.59690 -0.052028 -0.348636 0.100323
2.15913 2.33795 4.80236 -0.119325 -0.026783 -0.113834
6.63383 2.49177 3.26648 0.097604 -0.102198 -0.222450
6.93361 3.29689 5.54532 0.109593 -0.129193 0.261521
1.48568 5.32776 6.82842 0.099435 0.059098 -0.302461
3.48829 5.68528 8.09063 0.188279 0.002864 -0.169385
3.43708 8.08337 4.16959 -0.154089 0.363792 0.107125
4.91873 6.83019 3.23108 -0.369852 -0.024994 0.331920
6.00938 6.81639 5.42087 -0.136833 -0.299034 -0.197264
3.29836 7.81395 4.86217 -0.187755 0.468505 -0.219257
-----------------------------------------------------------------------------------
total drift: 0.021116 0.015378 -0.009300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.8454319710 eV
energy without entropy= -90.8640650796 energy(sigma->0) = -90.85164301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.980 0.005 4.222
2 1.238 2.978 0.005 4.220
3 1.237 2.980 0.005 4.223
4 1.235 2.967 0.005 4.206
5 0.676 0.970 0.312 1.959
6 0.676 0.976 0.317 1.969
7 0.671 0.962 0.313 1.947
8 0.669 0.926 0.286 1.881
9 0.155 0.001 0.000 0.156
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.064
User time (sec): 154.277
System time (sec): 0.788
Elapsed time (sec): 155.245
Maximum memory used (kb): 889440.
Average memory used (kb): N/A
Minor page faults: 144540
Major page faults: 0
Voluntary context switches: 2386