./iterations/neb0_image09_iter116_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 01:53:26
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.676- 7 1.64 5 1.65
4 0.370 0.582 0.540- 8 1.64 7 1.64
5 0.335 0.216 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.671- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.339 0.101 0.679- 5 1.49
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.351 0.574 0.795- 7 1.49
15 0.323 0.883 0.415- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.304 0.852 0.481- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471827540 0.214704280 0.494043610
0.561718830 0.452120320 0.401064790
0.326969890 0.353165660 0.676264570
0.370409920 0.582226890 0.539761870
0.335251980 0.216273730 0.585352870
0.603598770 0.299430550 0.444576390
0.297084240 0.514807830 0.670664670
0.507836240 0.598844830 0.451259780
0.338817570 0.100835110 0.678810190
0.217916020 0.210666230 0.493710950
0.658879790 0.231410770 0.324954250
0.702211370 0.307294030 0.556038620
0.151059270 0.538345400 0.657270380
0.351412530 0.574445120 0.795451340
0.322783550 0.883229760 0.415236230
0.476389730 0.677868130 0.329938270
0.612101680 0.664493330 0.535238370
0.303817240 0.852356020 0.481420810
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)
0.47182754 0.21470428 0.49404361
0.56171883 0.45212032 0.40106479
0.32696989 0.35316566 0.67626457
0.37040992 0.58222689 0.53976187
0.33525198 0.21627373 0.58535287
0.60359877 0.29943055 0.44457639
0.29708424 0.51480783 0.67066467
0.50783624 0.59884483 0.45125978
0.33881757 0.10083511 0.67881019
0.21791602 0.21066623 0.49371095
0.65887979 0.23141077 0.32495425
0.70221137 0.30729403 0.55603862
0.15105927 0.53834540 0.65727038
0.35141253 0.57444512 0.79545134
0.32278355 0.88322976 0.41523623
0.47638973 0.67786813 0.32993827
0.61210168 0.66449333 0.53523837
0.30381724 0.85235602 0.48142081
position of ions in cartesian coordinates (Angst):
4.71827540 2.14704280 4.94043610
5.61718830 4.52120320 4.01064790
3.26969890 3.53165660 6.76264570
3.70409920 5.82226890 5.39761870
3.35251980 2.16273730 5.85352870
6.03598770 2.99430550 4.44576390
2.97084240 5.14807830 6.70664670
5.07836240 5.98844830 4.51259780
3.38817570 1.00835110 6.78810190
2.17916020 2.10666230 4.93710950
6.58879790 2.31410770 3.24954250
7.02211370 3.07294030 5.56038620
1.51059270 5.38345400 6.57270380
3.51412530 5.74445120 7.95451340
3.22783550 8.83229760 4.15236230
4.76389730 6.77868130 3.29938270
6.12101680 6.64493330 5.35238370
3.03817240 8.52356020 4.81420810
--------------------------------------------------------------------------------------------------------
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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3747629E+03 (-0.1428182E+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 = 1078.79345777
-Hartree energ DENC = -2869.94391467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09236115
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01889438
eigenvalues EBANDS = -266.92276151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.76285512 eV
energy without entropy = 374.74396073 energy(sigma->0) = 374.75655699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722705E+03 (-0.3599214E+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 = 1078.79345777
-Hartree energ DENC = -2869.94391467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09236115
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00373237
eigenvalues EBANDS = -639.17812432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.49233029 eV
energy without entropy = 2.48859792 energy(sigma->0) = 2.49108617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9920621E+02 (-0.9887149E+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 = 1078.79345777
-Hartree energ DENC = -2869.94391467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09236115
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01442048
eigenvalues EBANDS = -738.39501937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71387665 eV
energy without entropy = -96.72829713 energy(sigma->0) = -96.71868347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4535896E+01 (-0.4526412E+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 = 1078.79345777
-Hartree energ DENC = -2869.94391467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09236115
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01859824
eigenvalues EBANDS = -742.93509323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24977275 eV
energy without entropy = -101.26837099 energy(sigma->0) = -101.25597216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8925521E-01 (-0.8921649E-01)
number of electron 50.0000052 magnetization
augmentation part 2.7001669 magnetization
Broyden mixing:
rms(total) = 0.22713E+01 rms(broyden)= 0.22704E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -2869.94391467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09236115
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01826234
eigenvalues EBANDS = -743.02401255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33902796 eV
energy without entropy = -101.35729030 energy(sigma->0) = -101.34511541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8665858E+01 (-0.3088486E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1324987 magnetization
Broyden mixing:
rms(total) = 0.11924E+01 rms(broyden)= 0.11920E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -2972.02764114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92553301
PAW double counting = 3159.36546422 -3097.75931800
entropy T*S EENTRO = 0.01724071
eigenvalues EBANDS = -637.62305782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67317007 eV
energy without entropy = -92.69041078 energy(sigma->0) = -92.67891697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8689467E+00 (-0.1712378E+00)
number of electron 50.0000042 magnetization
augmentation part 2.0459117 magnetization
Broyden mixing:
rms(total) = 0.47974E+00 rms(broyden)= 0.47968E+00
rms(prec ) = 0.58376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1131 1.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -2998.53919256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10901591
PAW double counting = 4883.78409623 -4822.30567583
entropy T*S EENTRO = 0.01526045
eigenvalues EBANDS = -612.29633649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80422332 eV
energy without entropy = -91.81948377 energy(sigma->0) = -91.80931014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766600E+00 (-0.5418148E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0647387 magnetization
Broyden mixing:
rms(total) = 0.16352E+00 rms(broyden)= 0.16351E+00
rms(prec ) = 0.22295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1953 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3014.22366966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40965999
PAW double counting = 5654.02454168 -5592.55770688
entropy T*S EENTRO = 0.01406231
eigenvalues EBANDS = -597.52305970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42756329 eV
energy without entropy = -91.44162560 energy(sigma->0) = -91.43225072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8283053E-01 (-0.1314876E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0670961 magnetization
Broyden mixing:
rms(total) = 0.42419E-01 rms(broyden)= 0.42397E-01
rms(prec ) = 0.85969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
2.4408 1.0971 1.0971 1.6890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3030.07202454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41468676
PAW double counting = 5957.45930489 -5896.04540900
entropy T*S EENTRO = 0.01403875
eigenvalues EBANDS = -582.54393860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34473276 eV
energy without entropy = -91.35877152 energy(sigma->0) = -91.34941235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8858446E-02 (-0.4596061E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0563515 magnetization
Broyden mixing:
rms(total) = 0.30454E-01 rms(broyden)= 0.30441E-01
rms(prec ) = 0.53559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
2.4821 2.4821 0.9514 1.1630 1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3040.09160199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80586529
PAW double counting = 5969.75891189 -5908.36026888
entropy T*S EENTRO = 0.01436460
eigenvalues EBANDS = -572.89175419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33587432 eV
energy without entropy = -91.35023891 energy(sigma->0) = -91.34066252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4413120E-02 (-0.1302346E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0637188 magnetization
Broyden mixing:
rms(total) = 0.14195E-01 rms(broyden)= 0.14187E-01
rms(prec ) = 0.29959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
2.8153 1.9436 1.9436 0.9517 1.1613 1.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3041.27395796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70941226
PAW double counting = 5888.13403580 -5826.68736339
entropy T*S EENTRO = 0.01429966
eigenvalues EBANDS = -571.66532278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34028744 eV
energy without entropy = -91.35458710 energy(sigma->0) = -91.34505399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2958073E-02 (-0.2972032E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0640876 magnetization
Broyden mixing:
rms(total) = 0.11305E-01 rms(broyden)= 0.11305E-01
rms(prec ) = 0.19514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7808
3.6175 2.5572 1.9949 0.9762 1.0223 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3044.35223310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81041865
PAW double counting = 5905.29945940 -5843.85015664
entropy T*S EENTRO = 0.01427470
eigenvalues EBANDS = -568.69361749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34324551 eV
energy without entropy = -91.35752022 energy(sigma->0) = -91.34800375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3837771E-02 (-0.1521797E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0615383 magnetization
Broyden mixing:
rms(total) = 0.43621E-02 rms(broyden)= 0.43586E-02
rms(prec ) = 0.88295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
4.4452 2.5519 2.1831 1.4556 0.9557 1.0349 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3045.96638471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82572957
PAW double counting = 5906.71630332 -5845.26826750
entropy T*S EENTRO = 0.01432397
eigenvalues EBANDS = -567.09739690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34708328 eV
energy without entropy = -91.36140725 energy(sigma->0) = -91.35185794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3363435E-02 (-0.5964490E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0610978 magnetization
Broyden mixing:
rms(total) = 0.35332E-02 rms(broyden)= 0.35312E-02
rms(prec ) = 0.56405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
5.4467 2.6633 2.3276 1.4958 0.9220 1.0955 1.0955 1.0792 1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3046.59623935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83320279
PAW double counting = 5913.17909396 -5851.73209408
entropy T*S EENTRO = 0.01435229
eigenvalues EBANDS = -566.47737130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35044672 eV
energy without entropy = -91.36479901 energy(sigma->0) = -91.35523081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1434092E-02 (-0.1340864E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0607365 magnetization
Broyden mixing:
rms(total) = 0.33117E-02 rms(broyden)= 0.33114E-02
rms(prec ) = 0.46968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
6.3248 2.8401 2.3885 1.9780 1.1988 1.1988 0.9552 0.9552 1.1162 1.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3046.78152350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83685945
PAW double counting = 5913.80411400 -5852.35852639
entropy T*S EENTRO = 0.01433905
eigenvalues EBANDS = -566.29575239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35188081 eV
energy without entropy = -91.36621986 energy(sigma->0) = -91.35666049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1378233E-02 (-0.3342741E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0619395 magnetization
Broyden mixing:
rms(total) = 0.18685E-02 rms(broyden)= 0.18661E-02
rms(prec ) = 0.25863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0312
6.8789 3.2789 2.5554 1.9677 1.1575 1.1575 1.2647 0.9509 0.9509 1.0904
1.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3046.61249116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82175757
PAW double counting = 5906.74598133 -5845.29761515
entropy T*S EENTRO = 0.01431828
eigenvalues EBANDS = -566.45381887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35325904 eV
energy without entropy = -91.36757732 energy(sigma->0) = -91.35803180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3304063E-03 (-0.6018895E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0618545 magnetization
Broyden mixing:
rms(total) = 0.11585E-02 rms(broyden)= 0.11581E-02
rms(prec ) = 0.15269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0182
7.0443 3.5097 2.6231 2.2365 1.6232 1.1193 1.1193 1.1129 1.1129 0.9007
0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3046.63917172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82300190
PAW double counting = 5908.15400895 -5846.70627546
entropy T*S EENTRO = 0.01433354
eigenvalues EBANDS = -566.42809563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35358945 eV
energy without entropy = -91.36792299 energy(sigma->0) = -91.35836730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2409769E-03 (-0.3852995E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0618154 magnetization
Broyden mixing:
rms(total) = 0.10571E-02 rms(broyden)= 0.10568E-02
rms(prec ) = 0.13063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0397
7.2719 4.1593 2.6591 2.4474 1.8299 1.1606 1.1606 1.0840 1.0840 0.9207
0.8835 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3046.59483544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82093815
PAW double counting = 5907.42973018 -5845.98173505
entropy T*S EENTRO = 0.01433540
eigenvalues EBANDS = -566.47087262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35383042 eV
energy without entropy = -91.36816582 energy(sigma->0) = -91.35860889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6160357E-04 (-0.8859561E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0616314 magnetization
Broyden mixing:
rms(total) = 0.45725E-03 rms(broyden)= 0.45706E-03
rms(prec ) = 0.59712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0326
7.5745 4.2974 2.7502 2.3944 1.8696 1.0520 1.0520 1.1562 1.1562 1.1193
1.1193 0.9798 0.9798 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3046.60623985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82203362
PAW double counting = 5908.44586280 -5846.99828880
entropy T*S EENTRO = 0.01433383
eigenvalues EBANDS = -566.46020259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35389203 eV
energy without entropy = -91.36822586 energy(sigma->0) = -91.35866997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3001784E-04 (-0.1103133E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0616007 magnetization
Broyden mixing:
rms(total) = 0.31928E-03 rms(broyden)= 0.31871E-03
rms(prec ) = 0.42233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
7.7727 4.5493 2.6497 2.6497 1.8280 1.4860 0.9930 0.9930 1.1177 1.1177
1.1381 1.1381 0.9299 0.9299 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3046.61083316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82240151
PAW double counting = 5908.61085218 -5847.16332841
entropy T*S EENTRO = 0.01432908
eigenvalues EBANDS = -566.45595222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35392205 eV
energy without entropy = -91.36825113 energy(sigma->0) = -91.35869841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1448764E-04 (-0.2455192E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0615877 magnetization
Broyden mixing:
rms(total) = 0.27860E-03 rms(broyden)= 0.27858E-03
rms(prec ) = 0.35487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0018
7.8967 4.6486 2.7271 2.6134 1.8259 1.8259 1.0705 1.0705 1.1837 1.1837
1.1099 1.1099 0.9358 0.9358 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3046.61001486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82237318
PAW double counting = 5908.82553496 -5847.37809442
entropy T*S EENTRO = 0.01433066
eigenvalues EBANDS = -566.45667502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35393653 eV
energy without entropy = -91.36826719 energy(sigma->0) = -91.35871342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.6799662E-05 (-0.1797653E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0615877 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79345777
-Hartree energ DENC = -3046.61096960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82242735
PAW double counting = 5908.90564173 -5847.45822358
entropy T*S EENTRO = 0.01433225
eigenvalues EBANDS = -566.45576045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35394333 eV
energy without entropy = -91.36827558 energy(sigma->0) = -91.35872075
--------------------------------------------------------------------------------------------------------
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 -79.6814 2 -79.6936 3 -79.7293 4 -79.7332 5 -93.1371
6 -93.1238 7 -93.1689 8 -93.1283 9 -39.6809 10 -39.6480
11 -39.6983 12 -39.6433 13 -39.7196 14 -39.7144 15 -40.3765
16 -39.6812 17 -39.6550 18 -40.3859
E-fermi : -5.7255 XC(G=0): -2.5961 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3231 2.00000
2 -23.7959 2.00000
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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
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-16.760 20.566 0.052 0.026 -0.003 -0.066 -0.033 0.003
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-0.020 0.026 0.013 -10.253 0.065 -0.017 12.666 -0.087
0.002 -0.003 -0.037 0.065 -10.342 0.049 -0.087 12.784
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0.026 -0.033 -0.017 12.666 -0.087 0.023 -15.565 0.117
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total augmentation occupancy for first ion, spin component: 1
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0.143 0.133 2.264 -0.029 0.073 0.278 -0.018 0.051
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------------------------ 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 85.85859 1244.51181 -251.57906 -67.21672 -57.22182 -733.18341
Hartree 794.08662 1695.12046 557.39576 -50.95552 -37.92022 -474.26167
E(xc) -204.63345 -204.05405 -204.71759 -0.03038 -0.10536 -0.64794
Local -1460.47916 -3499.81522 -891.04811 117.76296 91.32016 1182.40842
n-local 15.19796 14.51811 14.91844 -0.06689 0.36463 0.73588
augment 7.63147 6.98091 7.89562 0.03064 0.05659 0.79342
Kinetic 751.93621 732.79141 756.44449 0.22492 3.52600 24.11583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8686984 -2.4135169 -3.1573947 -0.2509976 0.0199814 -0.0394574
in kB -4.5961636 -3.8668820 -5.0587062 -0.4021427 0.0320137 -0.0632177
external PRESSURE = -4.5072506 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.188E+03 0.589E+02 0.358E+02 -.204E+03 -.672E+02 -.873E+00 0.167E+02 0.838E+01 -.641E-04 -.382E-03 -.624E-04
-.120E+03 -.417E+02 0.168E+03 0.122E+03 0.428E+02 -.187E+03 -.218E+01 -.110E+01 0.187E+02 0.105E-03 0.133E-03 -.519E-03
0.740E+02 0.553E+02 -.191E+03 -.697E+02 -.603E+02 0.210E+03 -.425E+01 0.501E+01 -.189E+02 -.100E-03 -.115E-04 0.305E-03
0.941E+02 -.156E+03 0.187E+02 -.107E+03 0.166E+03 -.271E+02 0.127E+02 -.974E+01 0.847E+01 -.160E-03 0.245E-03 -.197E-04
0.113E+03 0.141E+03 -.236E+02 -.115E+03 -.144E+03 0.236E+02 0.257E+01 0.216E+01 -.466E-02 0.176E-03 -.179E-04 -.220E-04
-.169E+03 0.786E+02 0.406E+02 0.172E+03 -.795E+02 -.405E+02 -.330E+01 0.894E+00 -.123E+00 -.263E-03 0.161E-03 -.846E-04
0.110E+03 -.902E+02 -.130E+03 -.112E+03 0.918E+02 0.132E+03 0.185E+01 -.159E+01 -.231E+01 0.139E-03 0.124E-03 -.142E-03
-.797E+02 -.154E+03 0.580E+02 0.815E+02 0.157E+03 -.586E+02 -.175E+01 -.285E+01 0.642E+00 -.187E-03 -.242E-03 0.357E-04
0.835E+01 0.405E+02 -.321E+02 -.826E+01 -.430E+02 0.341E+02 -.786E-01 0.249E+01 -.202E+01 -.229E-04 -.522E-04 0.242E-04
0.458E+02 0.165E+02 0.253E+02 -.483E+02 -.166E+02 -.273E+02 0.248E+01 0.126E+00 0.195E+01 -.207E-04 -.740E-05 0.119E-04
-.299E+02 0.256E+02 0.394E+02 0.311E+02 -.271E+02 -.420E+02 -.120E+01 0.148E+01 0.261E+01 0.209E-04 -.199E-04 -.652E-04
-.459E+02 0.720E+01 -.283E+02 0.480E+02 -.706E+01 0.307E+02 -.209E+01 -.167E+00 -.235E+01 0.365E-04 0.214E-04 0.400E-04
0.513E+02 -.149E+02 -.868E+01 -.545E+02 0.154E+02 0.837E+01 0.315E+01 -.506E+00 0.288E+00 -.280E-04 0.343E-05 0.421E-04
-.509E+01 -.247E+02 -.484E+02 0.627E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.269E+01 0.830E-05 0.400E-04 0.428E-04
0.454E+01 -.127E+02 0.278E+02 -.333E+01 0.148E+02 -.321E+02 -.125E+01 -.203E+01 0.440E+01 0.463E-04 -.913E-06 0.301E-04
0.115E+01 -.323E+02 0.428E+02 -.185E+01 0.340E+02 -.455E+02 0.689E+00 -.172E+01 0.266E+01 0.919E-05 0.386E-04 -.401E-04
-.397E+02 -.322E+02 -.191E+02 0.419E+02 0.336E+02 0.209E+02 -.220E+01 -.139E+01 -.177E+01 -.115E-04 0.183E-04 0.176E-04
0.169E+02 -.227E+01 -.121E+02 -.181E+02 0.276E+00 0.164E+02 0.127E+01 0.207E+01 -.438E+01 0.528E-04 0.643E-05 0.223E-04
-----------------------------------------------------------------------------------------------
-.438E+01 -.859E+01 -.136E+02 -.391E-13 0.593E-13 0.711E-14 0.434E+01 0.856E+01 0.136E+02 -.265E-03 0.575E-04 -.383E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71828 2.14704 4.94044 0.010581 -0.023098 0.023274
5.61719 4.52120 4.01065 0.033563 0.003464 -0.043852
3.26970 3.53166 6.76265 0.005087 0.027434 0.050260
3.70410 5.82227 5.39762 -0.079004 0.014664 0.067483
3.35252 2.16274 5.85353 -0.008137 -0.047051 -0.023445
6.03599 2.99431 4.44576 -0.031974 -0.014610 0.009499
2.97084 5.14808 6.70665 0.042968 -0.005062 -0.062735
5.07836 5.98845 4.51260 0.021753 0.006485 -0.009413
3.38818 1.00835 6.78810 0.011551 0.011961 -0.014561
2.17916 2.10666 4.93711 0.005151 -0.018802 0.001693
6.58880 2.31411 3.24954 0.009919 -0.011727 -0.001719
7.02211 3.07294 5.56039 0.018903 -0.035100 0.009782
1.51059 5.38345 6.57270 -0.027715 0.016047 -0.021141
3.51413 5.74445 7.95451 0.020219 0.001891 0.017304
3.22784 8.83230 4.15236 -0.038331 -0.002868 0.106259
4.76390 6.77868 3.29938 -0.014157 0.009596 -0.004455
6.12102 6.64493 5.35238 0.008139 -0.009742 0.000999
3.03817 8.52356 4.81421 0.011487 0.076516 -0.105233
-----------------------------------------------------------------------------------
total drift: -0.037364 -0.035379 -0.009932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3539433324 eV
energy without entropy= -91.3682755776 energy(sigma->0) = -91.35872075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.216
2 1.236 2.976 0.005 4.217
3 1.237 2.972 0.005 4.214
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.958 0.307 1.937
7 0.673 0.957 0.305 1.935
8 0.673 0.958 0.307 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
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): 158.310
User time (sec): 157.538
System time (sec): 0.772
Elapsed time (sec): 158.531
Maximum memory used (kb): 888336.
Average memory used (kb): N/A
Minor page faults: 149817
Major page faults: 0
Voluntary context switches: 5138