./iterations/neb0_image08_iter25_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 21:37:45
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 0.471 0.220 0.489- 6 1.63 5 1.65
2 0.553 0.458 0.399- 8 1.62 6 1.65
3 0.330 0.359 0.672- 5 1.62 7 1.64
4 0.366 0.590 0.541- 7 1.68 8 1.69
5 0.334 0.224 0.582- 9 1.49 10 1.50 3 1.62 1 1.65
6 0.602 0.307 0.442- 12 1.50 11 1.50 1 1.63 2 1.65
7 0.294 0.519 0.675- 14 1.47 13 1.48 3 1.64 4 1.68
8 0.505 0.605 0.448- 17 1.46 16 1.47 2 1.62 4 1.69
9 0.337 0.107 0.674- 5 1.49
10 0.217 0.219 0.489- 5 1.50
11 0.662 0.233 0.327- 6 1.50
12 0.699 0.316 0.555- 6 1.50
13 0.147 0.528 0.677- 7 1.48
14 0.344 0.566 0.805- 7 1.47
15 0.331 0.842 0.415- 18 0.75
16 0.498 0.677 0.320- 8 1.47
17 0.603 0.671 0.534- 8 1.46
18 0.318 0.830 0.488- 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)
0.471200470 0.219733860 0.489101580
0.553219840 0.458076460 0.398955490
0.330159540 0.358636050 0.671926040
0.365637850 0.590215660 0.541149850
0.334384680 0.223804410 0.581523670
0.601537520 0.306553340 0.442174930
0.293880830 0.518962890 0.675111090
0.505201550 0.605358860 0.447708340
0.336931800 0.106833120 0.674439700
0.216579710 0.219219450 0.488810450
0.662162020 0.233474070 0.326590080
0.699367450 0.316425290 0.554845790
0.146578910 0.528493250 0.677254710
0.344290410 0.566452420 0.804991770
0.330766240 0.842139820 0.414827990
0.498007020 0.677338940 0.319567610
0.602567540 0.671249260 0.534227850
0.317612740 0.829550840 0.487851090
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)
0.47120047 0.21973386 0.48910158
0.55321984 0.45807646 0.39895549
0.33015954 0.35863605 0.67192604
0.36563785 0.59021566 0.54114985
0.33438468 0.22380441 0.58152367
0.60153752 0.30655334 0.44217493
0.29388083 0.51896289 0.67511109
0.50520155 0.60535886 0.44770834
0.33693180 0.10683312 0.67443970
0.21657971 0.21921945 0.48881045
0.66216202 0.23347407 0.32659008
0.69936745 0.31642529 0.55484579
0.14657891 0.52849325 0.67725471
0.34429041 0.56645242 0.80499177
0.33076624 0.84213982 0.41482799
0.49800702 0.67733894 0.31956761
0.60256754 0.67124926 0.53422785
0.31761274 0.82955084 0.48785109
position of ions in cartesian coordinates (Angst):
4.71200470 2.19733860 4.89101580
5.53219840 4.58076460 3.98955490
3.30159540 3.58636050 6.71926040
3.65637850 5.90215660 5.41149850
3.34384680 2.23804410 5.81523670
6.01537520 3.06553340 4.42174930
2.93880830 5.18962890 6.75111090
5.05201550 6.05358860 4.47708340
3.36931800 1.06833120 6.74439700
2.16579710 2.19219450 4.88810450
6.62162020 2.33474070 3.26590080
6.99367450 3.16425290 5.54845790
1.46578910 5.28493250 6.77254710
3.44290410 5.66452420 8.04991770
3.30766240 8.42139820 4.14827990
4.98007020 6.77338940 3.19567610
6.02567540 6.71249260 5.34227850
3.17612740 8.29550840 4.87851090
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1341
Maximum index for augmentation-charges 4068 (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) : 0.3745081E+03 (-0.1427693E+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 = 1088.43843586
-Hartree energ DENC = -2880.59833739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10889378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00813626
eigenvalues EBANDS = -266.17387008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.50807642 eV
energy without entropy = 374.49994016 energy(sigma->0) = 374.50536433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710548E+03 (-0.3575917E+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 = 1088.43843586
-Hartree energ DENC = -2880.59833739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10889378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00473358
eigenvalues EBANDS = -637.22529856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45324526 eV
energy without entropy = 3.44851168 energy(sigma->0) = 3.45166740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9993437E+02 (-0.9960561E+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 = 1088.43843586
-Hartree energ DENC = -2880.59833739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10889378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01556330
eigenvalues EBANDS = -737.17049639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48112285 eV
energy without entropy = -96.49668615 energy(sigma->0) = -96.48631061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4489173E+01 (-0.4477642E+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 = 1088.43843586
-Hartree energ DENC = -2880.59833739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10889378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01974111
eigenvalues EBANDS = -741.66384671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97029536 eV
energy without entropy = -100.99003647 energy(sigma->0) = -100.97687573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8871061E-01 (-0.8866232E-01)
number of electron 50.0000219 magnetization
augmentation part 2.6987116 magnetization
Broyden mixing:
rms(total) = 0.22657E+01 rms(broyden)= 0.22648E+01
rms(prec ) = 0.27713E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -2880.59833739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10889378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01934869
eigenvalues EBANDS = -741.75216490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05900597 eV
energy without entropy = -101.07835466 energy(sigma->0) = -101.06545553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8682286E+01 (-0.3073441E+01)
number of electron 50.0000182 magnetization
augmentation part 2.1308082 magnetization
Broyden mixing:
rms(total) = 0.11879E+01 rms(broyden)= 0.11875E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -2982.66906014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92017466
PAW double counting = 3144.37217410 -3082.75806407
entropy T*S EENTRO = 0.01979332
eigenvalues EBANDS = -636.33532445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.37671953 eV
energy without entropy = -92.39651284 energy(sigma->0) = -92.38331730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8782713E+00 (-0.1707871E+00)
number of electron 50.0000178 magnetization
augmentation part 2.0434462 magnetization
Broyden mixing:
rms(total) = 0.48024E+00 rms(broyden)= 0.48017E+00
rms(prec ) = 0.58564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.1111 1.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3009.19808751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08619005
PAW double counting = 4843.71587258 -4782.22892488
entropy T*S EENTRO = 0.01622136
eigenvalues EBANDS = -610.96330690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49844824 eV
energy without entropy = -91.51466960 energy(sigma->0) = -91.50385536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3806762E+00 (-0.5632188E-01)
number of electron 50.0000180 magnetization
augmentation part 2.0631122 magnetization
Broyden mixing:
rms(total) = 0.16478E+00 rms(broyden)= 0.16476E+00
rms(prec ) = 0.22534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.1800 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3024.99238832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38077440
PAW double counting = 5596.98992551 -5535.51243709
entropy T*S EENTRO = 0.01458677
eigenvalues EBANDS = -596.07182032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11777199 eV
energy without entropy = -91.13235876 energy(sigma->0) = -91.12263425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8573322E-01 (-0.1319307E-01)
number of electron 50.0000180 magnetization
augmentation part 2.0647087 magnetization
Broyden mixing:
rms(total) = 0.43450E-01 rms(broyden)= 0.43427E-01
rms(prec ) = 0.87951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
2.4219 1.0910 1.0910 1.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3041.00874335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38201167
PAW double counting = 5890.37529433 -5828.95330562
entropy T*S EENTRO = 0.01468552
eigenvalues EBANDS = -580.91556838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03203878 eV
energy without entropy = -91.04672430 energy(sigma->0) = -91.03693395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1031610E-01 (-0.4085837E-02)
number of electron 50.0000180 magnetization
augmentation part 2.0552265 magnetization
Broyden mixing:
rms(total) = 0.29147E-01 rms(broyden)= 0.29135E-01
rms(prec ) = 0.53996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
2.5113 2.5113 0.9567 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3050.66079483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76028068
PAW double counting = 5905.57725512 -5844.16860633
entropy T*S EENTRO = 0.01493721
eigenvalues EBANDS = -571.61838158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02172268 eV
energy without entropy = -91.03665989 energy(sigma->0) = -91.02670175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4588108E-02 (-0.1177363E-02)
number of electron 50.0000180 magnetization
augmentation part 2.0618559 magnetization
Broyden mixing:
rms(total) = 0.15523E-01 rms(broyden)= 0.15515E-01
rms(prec ) = 0.30870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6163
2.7177 2.0346 1.6669 0.9593 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3052.66652265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68887761
PAW double counting = 5819.35239786 -5757.89741515
entropy T*S EENTRO = 0.01477153
eigenvalues EBANDS = -569.59200704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02631079 eV
energy without entropy = -91.04108232 energy(sigma->0) = -91.03123463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2673514E-02 (-0.2449296E-03)
number of electron 50.0000180 magnetization
augmentation part 2.0607200 magnetization
Broyden mixing:
rms(total) = 0.90573E-02 rms(broyden)= 0.90564E-02
rms(prec ) = 0.19094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7575
3.5087 2.4497 2.1261 1.1428 1.1428 0.9663 0.9663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3055.41234859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79043231
PAW double counting = 5843.81489246 -5782.36097669
entropy T*S EENTRO = 0.01489371
eigenvalues EBANDS = -566.94946455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02898430 eV
energy without entropy = -91.04387801 energy(sigma->0) = -91.03394887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3969605E-02 (-0.1306524E-03)
number of electron 50.0000180 magnetization
augmentation part 2.0598894 magnetization
Broyden mixing:
rms(total) = 0.51382E-02 rms(broyden)= 0.51367E-02
rms(prec ) = 0.99181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7808
3.8913 2.5410 2.1040 0.9296 1.1865 1.1865 1.2038 1.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3057.17410983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80366136
PAW double counting = 5839.18393047 -5777.72472973
entropy T*S EENTRO = 0.01494009
eigenvalues EBANDS = -565.21023332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03295391 eV
energy without entropy = -91.04789399 energy(sigma->0) = -91.03793394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3594516E-02 (-0.8140374E-04)
number of electron 50.0000180 magnetization
augmentation part 2.0599135 magnetization
Broyden mixing:
rms(total) = 0.39111E-02 rms(broyden)= 0.39093E-02
rms(prec ) = 0.64762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
5.2743 2.6788 2.2291 1.4197 0.9327 1.0698 1.0698 1.0868 1.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3057.72347328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80308770
PAW double counting = 5841.10009991 -5779.64249198
entropy T*S EENTRO = 0.01481382
eigenvalues EBANDS = -564.66217164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03654842 eV
energy without entropy = -91.05136224 energy(sigma->0) = -91.04148636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1433865E-02 (-0.2891655E-04)
number of electron 50.0000180 magnetization
augmentation part 2.0589276 magnetization
Broyden mixing:
rms(total) = 0.33875E-02 rms(broyden)= 0.33865E-02
rms(prec ) = 0.49241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8537
5.7430 2.6599 2.3745 1.7255 1.0930 1.0930 0.9465 0.9465 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3058.01238007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81161452
PAW double counting = 5846.43721497 -5784.98197301
entropy T*S EENTRO = 0.01488876
eigenvalues EBANDS = -564.38093451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03798229 eV
energy without entropy = -91.05287104 energy(sigma->0) = -91.04294521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.1126693E-02 (-0.1933145E-04)
number of electron 50.0000180 magnetization
augmentation part 2.0590635 magnetization
Broyden mixing:
rms(total) = 0.18209E-02 rms(broyden)= 0.18197E-02
rms(prec ) = 0.29108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9735
6.8361 3.0388 2.5080 1.9836 1.1615 1.1615 1.0627 1.0627 0.9355 0.9789
0.9789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3058.03906025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80827312
PAW double counting = 5844.61698439 -5783.16122110
entropy T*S EENTRO = 0.01492334
eigenvalues EBANDS = -564.35259553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03910898 eV
energy without entropy = -91.05403232 energy(sigma->0) = -91.04408343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.8114595E-03 (-0.1183082E-04)
number of electron 50.0000180 magnetization
augmentation part 2.0597268 magnetization
Broyden mixing:
rms(total) = 0.13316E-02 rms(broyden)= 0.13308E-02
rms(prec ) = 0.18181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9664
7.0149 3.3453 2.5402 2.1370 1.5387 1.1302 1.1302 0.9087 0.9653 0.9653
0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3057.90071109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79891775
PAW double counting = 5842.19742310 -5780.74017871
entropy T*S EENTRO = 0.01490773
eigenvalues EBANDS = -564.48386628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03992044 eV
energy without entropy = -91.05482817 energy(sigma->0) = -91.04488968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2860086E-03 (-0.2619541E-05)
number of electron 50.0000180 magnetization
augmentation part 2.0597402 magnetization
Broyden mixing:
rms(total) = 0.89127E-03 rms(broyden)= 0.89109E-03
rms(prec ) = 0.11335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0592
7.4707 4.1135 2.5583 2.5583 1.7235 0.9918 0.9918 1.1724 1.1724 1.0843
1.0843 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3057.88464363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79794565
PAW double counting = 5841.73958832 -5780.28228526
entropy T*S EENTRO = 0.01490113
eigenvalues EBANDS = -564.49929970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04020645 eV
energy without entropy = -91.05510758 energy(sigma->0) = -91.04517349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.1414635E-03 (-0.2506518E-05)
number of electron 50.0000180 magnetization
augmentation part 2.0595024 magnetization
Broyden mixing:
rms(total) = 0.40270E-03 rms(broyden)= 0.40214E-03
rms(prec ) = 0.53607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0217
7.5814 4.3327 2.6322 2.2599 1.9231 1.0315 1.0315 1.1735 1.1735 1.1431
1.1431 0.9437 0.9437 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3057.89073170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79872835
PAW double counting = 5842.77936718 -5781.32246024
entropy T*S EENTRO = 0.01489443
eigenvalues EBANDS = -564.49373298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04034791 eV
energy without entropy = -91.05524234 energy(sigma->0) = -91.04531272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2287409E-04 (-0.3039458E-06)
number of electron 50.0000180 magnetization
augmentation part 2.0595125 magnetization
Broyden mixing:
rms(total) = 0.13515E-03 rms(broyden)= 0.13506E-03
rms(prec ) = 0.21317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0220
7.7234 4.5433 2.5705 2.5705 2.0353 1.0155 1.0155 1.4242 1.1938 1.1938
1.1684 1.1684 0.9103 0.9103 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3057.89073157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79902211
PAW double counting = 5843.12890255 -5781.67197338
entropy T*S EENTRO = 0.01490157
eigenvalues EBANDS = -564.49407911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04037079 eV
energy without entropy = -91.05527235 energy(sigma->0) = -91.04533798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.2419462E-04 (-0.4856066E-06)
number of electron 50.0000180 magnetization
augmentation part 2.0594924 magnetization
Broyden mixing:
rms(total) = 0.24652E-03 rms(broyden)= 0.24636E-03
rms(prec ) = 0.31601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
7.8629 4.7888 2.8410 2.5337 1.8510 1.8510 1.1317 1.1317 1.0546 1.0546
1.1542 1.1542 0.9943 0.9943 0.8819 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3057.89069010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79908872
PAW double counting = 5843.08775058 -5781.63089519
entropy T*S EENTRO = 0.01490628
eigenvalues EBANDS = -564.49414232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04039498 eV
energy without entropy = -91.05530126 energy(sigma->0) = -91.04536374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4585163E-05 (-0.7915012E-07)
number of electron 50.0000180 magnetization
augmentation part 2.0594924 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.43843586
-Hartree energ DENC = -3057.89275208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79912407
PAW double counting = 5843.06636195 -5781.60954741
entropy T*S EENTRO = 0.01490134
eigenvalues EBANDS = -564.49207449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04039957 eV
energy without entropy = -91.05530091 energy(sigma->0) = -91.04536668
--------------------------------------------------------------------------------------------------------
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 -79.5915 2 -79.7237 3 -79.7022 4 -79.6017 5 -93.0708
6 -93.1132 7 -93.2416 8 -93.1699 9 -39.5761 10 -39.5608
11 -39.6452 12 -39.5919 13 -39.8466 14 -39.8137 15 -40.3784
16 -39.8216 17 -39.7479 18 -40.4048
E-fermi : -5.7092 XC(G=0): -2.5912 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2777 2.00000
2 -23.8391 2.00000
3 -23.5990 2.00000
4 -23.1214 2.00000
5 -14.2482 2.00000
6 -13.1022 2.00000
7 -12.8971 2.00000
8 -10.9607 2.00000
9 -10.3824 2.00000
10 -9.6819 2.00000
11 -9.4773 2.00000
12 -9.2312 2.00000
13 -9.2022 2.00000
14 -8.9445 2.00000
15 -8.6545 2.00000
16 -8.4896 2.00000
17 -8.0995 2.00000
18 -7.5929 2.00000
19 -7.5053 2.00000
20 -7.1157 2.00000
21 -6.8811 2.00000
22 -6.6973 2.00000
23 -6.2093 2.00231
24 -6.1497 2.00788
25 -5.8716 1.98604
26 0.1739 0.00000
27 0.2766 0.00000
28 0.4572 0.00000
29 0.6283 0.00000
30 0.6820 0.00000
31 1.3057 0.00000
32 1.4099 0.00000
33 1.4586 0.00000
34 1.5403 0.00000
35 1.7686 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2781 2.00000
2 -23.8396 2.00000
3 -23.5994 2.00000
4 -23.1220 2.00000
5 -14.2484 2.00000
6 -13.1024 2.00000
7 -12.8976 2.00000
8 -10.9613 2.00000
9 -10.3809 2.00000
10 -9.6840 2.00000
11 -9.4773 2.00000
12 -9.2321 2.00000
13 -9.2027 2.00000
14 -8.9446 2.00000
15 -8.6547 2.00000
16 -8.4901 2.00000
17 -8.1001 2.00000
18 -7.5937 2.00000
19 -7.5063 2.00000
20 -7.1170 2.00000
21 -6.8826 2.00000
22 -6.6984 2.00000
23 -6.2041 2.00259
24 -6.1510 2.00769
25 -5.8788 2.00260
26 0.2290 0.00000
27 0.3664 0.00000
28 0.5175 0.00000
29 0.6214 0.00000
30 0.6706 0.00000
31 0.9516 0.00000
32 1.4292 0.00000
33 1.4568 0.00000
34 1.6763 0.00000
35 1.7311 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2781 2.00000
2 -23.8395 2.00000
3 -23.5996 2.00000
4 -23.1219 2.00000
5 -14.2477 2.00000
6 -13.1026 2.00000
7 -12.8996 2.00000
8 -10.9590 2.00000
9 -10.3631 2.00000
10 -9.6707 2.00000
11 -9.5393 2.00000
12 -9.2464 2.00000
13 -9.2149 2.00000
14 -8.9244 2.00000
15 -8.5918 2.00000
16 -8.4901 2.00000
17 -8.1250 2.00000
18 -7.5834 2.00000
19 -7.5049 2.00000
20 -7.1179 2.00000
21 -6.8792 2.00000
22 -6.7163 2.00000
23 -6.2081 2.00238
24 -6.1565 2.00693
25 -5.8675 1.97564
26 0.2607 0.00000
27 0.3526 0.00000
28 0.4765 0.00000
29 0.5646 0.00000
30 0.9402 0.00000
31 1.1428 0.00000
32 1.2872 0.00000
33 1.3398 0.00000
34 1.5102 0.00000
35 1.7037 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2781 2.00000
2 -23.8396 2.00000
3 -23.5995 2.00000
4 -23.1219 2.00000
5 -14.2484 2.00000
6 -13.1024 2.00000
7 -12.8974 2.00000
8 -10.9612 2.00000
9 -10.3824 2.00000
10 -9.6823 2.00000
11 -9.4777 2.00000
12 -9.2320 2.00000
13 -9.2030 2.00000
14 -8.9450 2.00000
15 -8.6549 2.00000
16 -8.4891 2.00000
17 -8.1007 2.00000
18 -7.5934 2.00000
19 -7.5062 2.00000
20 -7.1168 2.00000
21 -6.8802 2.00000
22 -6.6985 2.00000
23 -6.2099 2.00228
24 -6.1517 2.00760
25 -5.8733 1.99004
26 0.2249 0.00000
27 0.4169 0.00000
28 0.4956 0.00000
29 0.5244 0.00000
30 0.7415 0.00000
31 0.8346 0.00000
32 1.3273 0.00000
33 1.6195 0.00000
34 1.7014 0.00000
35 1.7753 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2781 2.00000
2 -23.8396 2.00000
3 -23.5995 2.00000
4 -23.1219 2.00000
5 -14.2476 2.00000
6 -13.1025 2.00000
7 -12.8999 2.00000
8 -10.9590 2.00000
9 -10.3613 2.00000
10 -9.6721 2.00000
11 -9.5391 2.00000
12 -9.2470 2.00000
13 -9.2147 2.00000
14 -8.9241 2.00000
15 -8.5917 2.00000
16 -8.4899 2.00000
17 -8.1251 2.00000
18 -7.5835 2.00000
19 -7.5050 2.00000
20 -7.1180 2.00000
21 -6.8798 2.00000
22 -6.7164 2.00000
23 -6.2024 2.00270
24 -6.1570 2.00686
25 -5.8742 1.99231
26 0.3361 0.00000
27 0.3893 0.00000
28 0.5521 0.00000
29 0.6221 0.00000
30 0.9124 0.00000
31 1.0065 0.00000
32 1.2456 0.00000
33 1.3548 0.00000
34 1.4529 0.00000
35 1.5232 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2780 2.00000
2 -23.8396 2.00000
3 -23.5996 2.00000
4 -23.1218 2.00000
5 -14.2477 2.00000
6 -13.1025 2.00000
7 -12.8996 2.00000
8 -10.9591 2.00000
9 -10.3628 2.00000
10 -9.6707 2.00000
11 -9.5393 2.00000
12 -9.2464 2.00000
13 -9.2158 2.00000
14 -8.9243 2.00000
15 -8.5919 2.00000
16 -8.4890 2.00000
17 -8.1256 2.00000
18 -7.5833 2.00000
19 -7.5050 2.00000
20 -7.1178 2.00000
21 -6.8776 2.00000
22 -6.7164 2.00000
23 -6.2079 2.00239
24 -6.1577 2.00677
25 -5.8684 1.97802
26 0.2599 0.00000
27 0.4212 0.00000
28 0.5707 0.00000
29 0.6086 0.00000
30 0.8676 0.00000
31 1.0008 0.00000
32 1.2368 0.00000
33 1.3680 0.00000
34 1.5055 0.00000
35 1.5837 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2781 2.00000
2 -23.8396 2.00000
3 -23.5994 2.00000
4 -23.1220 2.00000
5 -14.2484 2.00000
6 -13.1024 2.00000
7 -12.8976 2.00000
8 -10.9613 2.00000
9 -10.3806 2.00000
10 -9.6838 2.00000
11 -9.4773 2.00000
12 -9.2325 2.00000
13 -9.2031 2.00000
14 -8.9447 2.00000
15 -8.6547 2.00000
16 -8.4890 2.00000
17 -8.1006 2.00000
18 -7.5936 2.00000
19 -7.5065 2.00000
20 -7.1172 2.00000
21 -6.8811 2.00000
22 -6.6983 2.00000
23 -6.2043 2.00258
24 -6.1519 2.00757
25 -5.8798 2.00458
26 0.1972 0.00000
27 0.4074 0.00000
28 0.5616 0.00000
29 0.6312 0.00000
30 0.8222 0.00000
31 0.9695 0.00000
32 1.2079 0.00000
33 1.4408 0.00000
34 1.5676 0.00000
35 1.7382 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2776 2.00000
2 -23.8392 2.00000
3 -23.5991 2.00000
4 -23.1215 2.00000
5 -14.2475 2.00000
6 -13.1023 2.00000
7 -12.8996 2.00000
8 -10.9586 2.00000
9 -10.3608 2.00000
10 -9.6718 2.00000
11 -9.5387 2.00000
12 -9.2467 2.00000
13 -9.2152 2.00000
14 -8.9235 2.00000
15 -8.5914 2.00000
16 -8.4886 2.00000
17 -8.1254 2.00000
18 -7.5828 2.00000
19 -7.5048 2.00000
20 -7.1176 2.00000
21 -6.8780 2.00000
22 -6.7156 2.00000
23 -6.2018 2.00273
24 -6.1576 2.00679
25 -5.8744 1.99275
26 0.2613 0.00000
27 0.4832 0.00000
28 0.5855 0.00000
29 0.6220 0.00000
30 0.9908 0.00000
31 1.1214 0.00000
32 1.1991 0.00000
33 1.3094 0.00000
34 1.5081 0.00000
35 1.5969 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.664 -16.741 -0.044 -0.021 0.000 0.055 0.026 -0.001
-16.741 20.541 0.055 0.027 -0.001 -0.070 -0.034 0.001
-0.044 0.055 -10.229 0.013 -0.038 12.632 -0.017 0.050
-0.021 0.027 0.013 -10.235 0.064 -0.017 12.640 -0.085
0.000 -0.001 -0.038 0.064 -10.323 0.050 -0.085 12.757
0.055 -0.070 12.632 -0.017 0.050 -15.518 0.023 -0.067
0.026 -0.034 -0.017 12.640 -0.085 0.023 -15.529 0.114
-0.001 0.001 0.050 -0.085 12.757 -0.067 0.114 -15.687
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.154 0.069 0.000 0.062 0.028 -0.000
0.574 0.140 0.141 0.068 -0.003 0.028 0.013 -0.000
0.154 0.141 2.271 -0.027 0.075 0.280 -0.017 0.051
0.069 0.068 -0.027 2.296 -0.124 -0.017 0.292 -0.087
0.000 -0.003 0.075 -0.124 2.455 0.051 -0.087 0.409
0.062 0.028 0.280 -0.017 0.051 0.039 -0.005 0.014
0.028 0.013 -0.017 0.292 -0.087 -0.005 0.043 -0.024
-0.000 -0.000 0.051 -0.087 0.409 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 53.09506 1252.91433 -217.57307 -84.63365 -43.91590 -733.87127
Hartree 773.71787 1700.35544 583.81403 -60.81666 -39.15312 -478.79059
E(xc) -204.57159 -204.00628 -204.63848 -0.10127 -0.10556 -0.65164
Local -1407.92490 -3513.78976 -950.42319 143.33440 82.10829 1190.11919
n-local 14.26065 14.45487 15.38752 0.56563 1.32777 0.15498
augment 7.69753 7.05074 7.77037 0.01948 -0.10247 0.78679
Kinetic 752.41360 735.27399 753.10737 0.75262 1.04843 25.07419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7787207 -0.2136132 -5.0223803 -0.8794553 1.2074576 2.8216385
in kB -6.0541807 -0.3422462 -8.0467438 -1.4090433 1.9345612 4.5207653
external PRESSURE = -4.8143902 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.194E+03 0.621E+02 0.334E+02 -.212E+03 -.706E+02 -.456E+00 0.177E+02 0.873E+01 0.585E-04 -.368E-04 0.157E-03
-.112E+03 -.363E+02 0.170E+03 0.112E+03 0.358E+02 -.189E+03 0.359E+00 -.261E+00 0.188E+02 0.377E-04 0.993E-04 -.311E-03
0.657E+02 0.568E+02 -.188E+03 -.595E+02 -.605E+02 0.206E+03 -.615E+01 0.390E+01 -.177E+02 -.371E-04 -.906E-04 0.259E-03
0.959E+02 -.155E+03 0.133E+02 -.107E+03 0.165E+03 -.208E+02 0.114E+02 -.966E+01 0.777E+01 -.248E-03 0.437E-03 -.709E-04
0.115E+03 0.146E+03 -.192E+02 -.117E+03 -.147E+03 0.196E+02 0.259E+01 0.105E+01 -.757E+00 -.269E-03 0.927E-04 0.336E-03
-.174E+03 0.732E+02 0.424E+02 0.177E+03 -.748E+02 -.415E+02 -.263E+01 0.154E+01 -.962E+00 0.175E-03 0.386E-03 -.148E-03
0.108E+03 -.947E+02 -.128E+03 -.110E+03 0.940E+02 0.132E+03 0.285E+01 0.539E+00 -.504E+01 0.241E-03 0.119E-03 -.310E-03
-.696E+02 -.155E+03 0.551E+02 0.746E+02 0.157E+03 -.562E+02 -.582E+01 -.239E+01 0.175E+01 -.359E-03 -.187E-03 0.197E-03
0.887E+01 0.408E+02 -.313E+02 -.882E+01 -.432E+02 0.332E+02 -.598E-01 0.246E+01 -.197E+01 -.291E-04 -.514E-04 0.300E-04
0.458E+02 0.166E+02 0.256E+02 -.481E+02 -.167E+02 -.274E+02 0.242E+01 0.107E+00 0.193E+01 -.371E-04 -.772E-05 0.174E-04
-.310E+02 0.258E+02 0.376E+02 0.322E+02 -.271E+02 -.400E+02 -.128E+01 0.158E+01 0.241E+01 0.409E-04 -.298E-04 -.598E-04
-.459E+02 0.647E+01 -.284E+02 0.479E+02 -.624E+01 0.307E+02 -.204E+01 -.184E+00 -.234E+01 0.399E-04 0.191E-04 0.377E-04
0.512E+02 -.119E+02 -.129E+02 -.546E+02 0.124E+02 0.127E+02 0.324E+01 -.140E+00 -.131E+00 -.315E-04 0.163E-05 0.342E-04
-.423E+01 -.221E+02 -.495E+02 0.560E+01 0.235E+02 0.525E+02 -.108E+01 -.985E+00 -.293E+01 0.131E-04 0.326E-04 0.306E-04
0.730E+01 -.167E+02 0.308E+02 -.650E+01 0.176E+02 -.356E+02 -.847E+00 -.839E+00 0.489E+01 0.410E-04 -.177E-05 0.439E-04
-.483E+01 -.317E+02 0.438E+02 0.426E+01 0.335E+02 -.468E+02 0.255E-01 -.155E+01 0.290E+01 0.112E-04 0.371E-04 -.298E-04
-.399E+02 -.329E+02 -.202E+02 0.425E+02 0.346E+02 0.225E+02 -.220E+01 -.153E+01 -.197E+01 -.352E-04 0.222E-04 0.235E-04
0.159E+02 -.147E+02 -.141E+02 -.168E+02 0.140E+02 0.189E+02 0.915E+00 0.872E+00 -.489E+01 0.457E-04 -.185E-04 0.366E-04
-----------------------------------------------------------------------------------------------
-.126E+01 -.122E+02 -.104E+02 -.711E-13 0.568E-13 -.391E-13 0.125E+01 0.122E+02 0.104E+02 -.342E-03 0.824E-03 0.273E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71200 2.19734 4.89102 -0.298470 -0.173812 0.197183
5.53220 4.58076 3.98955 0.427371 -0.746975 -0.098317
3.30160 3.58636 6.71926 0.000447 0.225106 0.293267
3.65638 5.90216 5.41150 0.007181 -0.092384 0.192800
3.34385 2.23804 5.81524 0.087804 -0.599982 -0.394963
6.01538 3.06553 4.42175 0.123228 -0.056879 -0.010523
2.93881 5.18963 6.75111 0.579518 -0.159697 -0.796975
5.05202 6.05359 4.47708 -0.824155 -0.143023 0.670129
3.36932 1.06833 6.74440 -0.004660 0.092653 -0.110531
2.16580 2.19219 4.88810 0.111050 0.000168 0.112604
6.62162 2.33474 3.26590 -0.099570 0.251242 0.050952
6.99367 3.16425 5.54846 -0.042081 0.042083 -0.040782
1.46579 5.28493 6.77255 -0.188554 0.294592 -0.364974
3.44290 5.66452 8.04992 0.296418 0.348594 0.070885
3.30766 8.42140 4.14828 -0.047160 0.142092 0.042749
4.98007 6.77339 3.19568 -0.548488 0.296201 -0.060719
6.02568 6.71249 5.34228 0.443222 0.171705 0.344188
3.17613 8.29551 4.87851 -0.023102 0.108316 -0.096973
-----------------------------------------------------------------------------------
total drift: -0.005713 0.000822 0.005107
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0403995664 eV
energy without entropy= -91.0553009063 energy(sigma->0) = -91.04536668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.216
2 1.236 2.980 0.005 4.222
3 1.237 2.983 0.005 4.225
4 1.233 2.948 0.004 4.185
5 0.672 0.958 0.310 1.940
6 0.671 0.955 0.306 1.932
7 0.672 0.946 0.293 1.911
8 0.674 0.956 0.302 1.931
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.159
16 0.154 0.001 0.000 0.154
17 0.156 0.001 0.000 0.157
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.10
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.109
User time (sec): 158.306
System time (sec): 0.804
Elapsed time (sec): 159.272
Maximum memory used (kb): 891352.
Average memory used (kb): N/A
Minor page faults: 171750
Major page faults: 0
Voluntary context switches: 2573