./iterations/neb0_image08_iter48_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:42:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.215 0.487- 5 1.64 6 1.65
2 0.555 0.458 0.401- 6 1.64 8 1.65
3 0.333 0.355 0.673- 5 1.65 7 1.65
4 0.365 0.589 0.542- 8 1.66 7 1.66
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.297 0.516 0.675- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.504 0.605 0.453- 16 1.48 17 1.49 2 1.65 4 1.66
9 0.334 0.105 0.669- 5 1.48
10 0.216 0.223 0.486- 5 1.49
11 0.662 0.241 0.325- 6 1.48
12 0.698 0.320 0.556- 6 1.49
13 0.150 0.537 0.668- 7 1.49
14 0.352 0.574 0.800- 7 1.49
15 0.333 0.834 0.416- 18 0.74
16 0.480 0.681 0.329- 8 1.48
17 0.605 0.672 0.540- 8 1.49
18 0.320 0.820 0.487- 15 0.74
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)
0.471121870 0.215238170 0.487489680
0.555088160 0.457595320 0.400825460
0.332619740 0.355088270 0.673316050
0.365223900 0.589138640 0.542357920
0.334075450 0.221071440 0.577724850
0.601135990 0.306279360 0.443659960
0.296788200 0.515923390 0.674910260
0.504071180 0.604868920 0.453449650
0.333762050 0.104657480 0.669373270
0.216162710 0.223272810 0.486242230
0.662091230 0.241171550 0.325081570
0.697831610 0.319809100 0.556435810
0.149538690 0.536695220 0.668294680
0.352200600 0.573536330 0.800375480
0.332860610 0.834350270 0.415762290
0.479711040 0.681403610 0.328639840
0.605366340 0.671988420 0.539790890
0.320436770 0.820429680 0.487328110
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)
0.47112187 0.21523817 0.48748968
0.55508816 0.45759532 0.40082546
0.33261974 0.35508827 0.67331605
0.36522390 0.58913864 0.54235792
0.33407545 0.22107144 0.57772485
0.60113599 0.30627936 0.44365996
0.29678820 0.51592339 0.67491026
0.50407118 0.60486892 0.45344965
0.33376205 0.10465748 0.66937327
0.21616271 0.22327281 0.48624223
0.66209123 0.24117155 0.32508157
0.69783161 0.31980910 0.55643581
0.14953869 0.53669522 0.66829468
0.35220060 0.57353633 0.80037548
0.33286061 0.83435027 0.41576229
0.47971104 0.68140361 0.32863984
0.60536634 0.67198842 0.53979089
0.32043677 0.82042968 0.48732811
position of ions in cartesian coordinates (Angst):
4.71121870 2.15238170 4.87489680
5.55088160 4.57595320 4.00825460
3.32619740 3.55088270 6.73316050
3.65223900 5.89138640 5.42357920
3.34075450 2.21071440 5.77724850
6.01135990 3.06279360 4.43659960
2.96788200 5.15923390 6.74910260
5.04071180 6.04868920 4.53449650
3.33762050 1.04657480 6.69373270
2.16162710 2.23272810 4.86242230
6.62091230 2.41171550 3.25081570
6.97831610 3.19809100 5.56435810
1.49538690 5.36695220 6.68294680
3.52200600 5.73536330 8.00375480
3.32860610 8.34350270 4.15762290
4.79711040 6.81403610 3.28639840
6.05366340 6.71988420 5.39790890
3.20436770 8.20429680 4.87328110
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3752470E+03 (-0.1427622E+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 = 1094.09345148
-Hartree energ DENC = -2886.11601113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16528339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00648844
eigenvalues EBANDS = -265.62702795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.24700222 eV
energy without entropy = 375.24051378 energy(sigma->0) = 375.24483940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715613E+03 (-0.3578552E+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 = 1094.09345148
-Hartree energ DENC = -2886.11601113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16528339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00551532
eigenvalues EBANDS = -637.18736910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68568795 eV
energy without entropy = 3.68017263 energy(sigma->0) = 3.68384951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003976E+03 (-0.1000619E+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 = 1094.09345148
-Hartree energ DENC = -2886.11601113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16528339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01530544
eigenvalues EBANDS = -737.59473320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71188603 eV
energy without entropy = -96.72719147 energy(sigma->0) = -96.71698784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4349582E+01 (-0.4339520E+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 = 1094.09345148
-Hartree energ DENC = -2886.11601113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16528339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02044050
eigenvalues EBANDS = -741.94945022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06146799 eV
energy without entropy = -101.08190849 energy(sigma->0) = -101.06828149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8537022E-01 (-0.8533202E-01)
number of electron 49.9999926 magnetization
augmentation part 2.6934103 magnetization
Broyden mixing:
rms(total) = 0.22601E+01 rms(broyden)= 0.22592E+01
rms(prec ) = 0.27637E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -2886.11601113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16528339
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02002960
eigenvalues EBANDS = -742.03440954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14683821 eV
energy without entropy = -101.16686780 energy(sigma->0) = -101.15351474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8601727E+01 (-0.3077424E+01)
number of electron 49.9999938 magnetization
augmentation part 2.1239333 magnetization
Broyden mixing:
rms(total) = 0.11858E+01 rms(broyden)= 0.11855E+01
rms(prec ) = 0.13189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1865
1.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -2987.69911829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95587696
PAW double counting = 3141.61104016 -3079.98640567
entropy T*S EENTRO = 0.01867253
eigenvalues EBANDS = -637.17377921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54511083 eV
energy without entropy = -92.56378337 energy(sigma->0) = -92.55133501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8685968E+00 (-0.1672451E+00)
number of electron 49.9999939 magnetization
augmentation part 2.0389351 magnetization
Broyden mixing:
rms(total) = 0.48048E+00 rms(broyden)= 0.48041E+00
rms(prec ) = 0.58564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.1089 1.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3013.89391552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10290497
PAW double counting = 4833.64343806 -4772.13531871
entropy T*S EENTRO = 0.01618167
eigenvalues EBANDS = -612.13840722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67651407 eV
energy without entropy = -91.69269574 energy(sigma->0) = -91.68190796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3807781E+00 (-0.5649531E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0582433 magnetization
Broyden mixing:
rms(total) = 0.16274E+00 rms(broyden)= 0.16272E+00
rms(prec ) = 0.22294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.1857 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3029.78113570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40783579
PAW double counting = 5594.13277568 -5532.63332945
entropy T*S EENTRO = 0.01468509
eigenvalues EBANDS = -597.16517006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29573598 eV
energy without entropy = -91.31042107 energy(sigma->0) = -91.30063101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8424782E-01 (-0.1279149E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0598766 magnetization
Broyden mixing:
rms(total) = 0.43002E-01 rms(broyden)= 0.42979E-01
rms(prec ) = 0.87184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
2.4734 1.0920 1.0920 1.7198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3045.69038551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40421270
PAW double counting = 5887.77498520 -5826.32893140
entropy T*S EENTRO = 0.01459690
eigenvalues EBANDS = -582.11456874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21148816 eV
energy without entropy = -91.22608506 energy(sigma->0) = -91.21635379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9825491E-02 (-0.4714453E-02)
number of electron 49.9999938 magnetization
augmentation part 2.0493455 magnetization
Broyden mixing:
rms(total) = 0.30811E-01 rms(broyden)= 0.30799E-01
rms(prec ) = 0.53974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6721
2.5338 2.5338 0.9593 1.1669 1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3056.03955488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80983274
PAW double counting = 5901.10145021 -5839.66978020
entropy T*S EENTRO = 0.01489361
eigenvalues EBANDS = -572.14710682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20166267 eV
energy without entropy = -91.21655628 energy(sigma->0) = -91.20662721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5414128E-02 (-0.1670671E-02)
number of electron 49.9999938 magnetization
augmentation part 2.0583512 magnetization
Broyden mixing:
rms(total) = 0.19182E-01 rms(broyden)= 0.19172E-01
rms(prec ) = 0.32896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
2.7707 1.9743 1.9743 0.9369 1.1385 1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3057.17047840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68645375
PAW double counting = 5801.73651730 -5740.25187219
entropy T*S EENTRO = 0.01481021
eigenvalues EBANDS = -570.95111015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20707680 eV
energy without entropy = -91.22188701 energy(sigma->0) = -91.21201354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2179198E-02 (-0.2807104E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0579613 magnetization
Broyden mixing:
rms(total) = 0.13010E-01 rms(broyden)= 0.13009E-01
rms(prec ) = 0.21330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
3.7717 2.5682 2.0401 0.9514 1.0685 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3059.98869137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79233124
PAW double counting = 5829.79453889 -5768.31121603
entropy T*S EENTRO = 0.01477828
eigenvalues EBANDS = -568.23959969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20925600 eV
energy without entropy = -91.22403427 energy(sigma->0) = -91.21418209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4277753E-02 (-0.3524543E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0531690 magnetization
Broyden mixing:
rms(total) = 0.62643E-02 rms(broyden)= 0.62557E-02
rms(prec ) = 0.10214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
4.0385 2.3699 2.3699 0.9621 1.1399 1.1399 1.0944 1.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3062.15832998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83799638
PAW double counting = 5842.18445124 -5780.70612595
entropy T*S EENTRO = 0.01482965
eigenvalues EBANDS = -566.11495777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21353375 eV
energy without entropy = -91.22836340 energy(sigma->0) = -91.21847696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2402264E-02 (-0.5362711E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0542342 magnetization
Broyden mixing:
rms(total) = 0.29136E-02 rms(broyden)= 0.29124E-02
rms(prec ) = 0.56892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
5.8069 2.7521 2.4349 1.6528 0.9246 1.0909 1.0909 1.0913 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3062.37500690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83206488
PAW double counting = 5841.52241875 -5780.04139660
entropy T*S EENTRO = 0.01484240
eigenvalues EBANDS = -565.89746122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21593601 eV
energy without entropy = -91.23077842 energy(sigma->0) = -91.22088348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2586378E-02 (-0.3202566E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0543199 magnetization
Broyden mixing:
rms(total) = 0.23704E-02 rms(broyden)= 0.23699E-02
rms(prec ) = 0.36039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9200
6.0938 2.7598 2.3222 1.8948 0.9357 0.9357 1.0871 1.0871 1.0419 1.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3062.65911442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83131471
PAW double counting = 5841.48084501 -5780.00182213
entropy T*S EENTRO = 0.01485318
eigenvalues EBANDS = -565.61320141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21852239 eV
energy without entropy = -91.23337557 energy(sigma->0) = -91.22347345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7469400E-03 (-0.6684976E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0547932 magnetization
Broyden mixing:
rms(total) = 0.86220E-03 rms(broyden)= 0.86143E-03
rms(prec ) = 0.18998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0924
7.0485 3.4292 2.6156 2.0844 1.5563 1.0886 1.0886 1.1215 1.1215 0.9313
0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3062.55125891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82213267
PAW double counting = 5837.01798907 -5775.53722594
entropy T*S EENTRO = 0.01484163
eigenvalues EBANDS = -565.71435051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21926933 eV
energy without entropy = -91.23411096 energy(sigma->0) = -91.22421654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.8196118E-03 (-0.1079066E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0547956 magnetization
Broyden mixing:
rms(total) = 0.11916E-02 rms(broyden)= 0.11913E-02
rms(prec ) = 0.15446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.1947 3.6162 2.5781 2.1693 1.7144 1.0385 1.0385 1.1056 1.1056 0.8983
0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3062.51526178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81961571
PAW double counting = 5837.31097829 -5775.83019163
entropy T*S EENTRO = 0.01483197
eigenvalues EBANDS = -565.74866418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22008894 eV
energy without entropy = -91.23492091 energy(sigma->0) = -91.22503293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8918909E-04 (-0.5327128E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0547608 magnetization
Broyden mixing:
rms(total) = 0.76825E-03 rms(broyden)= 0.76821E-03
rms(prec ) = 0.99813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1576
7.6573 4.3315 2.8249 2.5252 1.8070 1.1953 1.1953 1.1994 1.1994 1.1162
1.1162 0.9409 0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3062.50526913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81928397
PAW double counting = 5836.90418322 -5775.42339445
entropy T*S EENTRO = 0.01483896
eigenvalues EBANDS = -565.75842338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22017813 eV
energy without entropy = -91.23501709 energy(sigma->0) = -91.22512445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.1263104E-03 (-0.4686682E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0544974 magnetization
Broyden mixing:
rms(total) = 0.83060E-03 rms(broyden)= 0.82979E-03
rms(prec ) = 0.10605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0528
7.6484 4.5079 2.7096 2.5790 1.7659 1.1650 1.1650 1.3333 1.1653 1.1653
0.9731 0.9731 0.9296 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3062.50816086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82017181
PAW double counting = 5837.15403725 -5775.67347717
entropy T*S EENTRO = 0.01484963
eigenvalues EBANDS = -565.75632777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22030444 eV
energy without entropy = -91.23515407 energy(sigma->0) = -91.22525432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1292390E-05 (-0.2762878E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0544974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.09345148
-Hartree energ DENC = -3062.50510724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81996243
PAW double counting = 5837.35577970 -5775.87518472
entropy T*S EENTRO = 0.01484549
eigenvalues EBANDS = -565.75920406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22030573 eV
energy without entropy = -91.23515122 energy(sigma->0) = -91.22525423
--------------------------------------------------------------------------------------------------------
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 -79.6916 2 -79.6899 3 -79.7378 4 -79.6496 5 -93.1361
6 -93.1119 7 -93.2181 8 -93.1527 9 -39.6737 10 -39.6914
11 -39.6747 12 -39.6430 13 -39.7573 14 -39.7420 15 -40.4018
16 -39.6633 17 -39.7058 18 -40.4262
E-fermi : -5.7467 XC(G=0): -2.5782 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2997 2.00000
2 -23.7923 2.00000
3 -23.7343 2.00000
4 -23.2070 2.00000
5 -14.2277 2.00000
6 -13.0291 2.00000
7 -12.9756 2.00000
8 -10.9937 2.00000
9 -10.3607 2.00000
10 -9.7576 2.00000
11 -9.5385 2.00000
12 -9.2539 2.00000
13 -9.1618 2.00000
14 -8.8990 2.00000
15 -8.6683 2.00000
16 -8.4634 2.00000
17 -8.0639 2.00000
18 -7.6864 2.00000
19 -7.5830 2.00000
20 -7.1270 2.00000
21 -6.9327 2.00000
22 -6.7617 2.00000
23 -6.2507 2.00211
24 -6.1866 2.00797
25 -5.9100 1.98842
26 0.1849 0.00000
27 0.4045 0.00000
28 0.4432 0.00000
29 0.6121 0.00000
30 0.7596 0.00000
31 1.2928 0.00000
32 1.4137 0.00000
33 1.4788 0.00000
34 1.5355 0.00000
35 1.7758 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3001 2.00000
2 -23.7929 2.00000
3 -23.7348 2.00000
4 -23.2075 2.00000
5 -14.2279 2.00000
6 -13.0293 2.00000
7 -12.9761 2.00000
8 -10.9943 2.00000
9 -10.3592 2.00000
10 -9.7591 2.00000
11 -9.5390 2.00000
12 -9.2547 2.00000
13 -9.1627 2.00000
14 -8.8992 2.00000
15 -8.6685 2.00000
16 -8.4640 2.00000
17 -8.0644 2.00000
18 -7.6873 2.00000
19 -7.5840 2.00000
20 -7.1283 2.00000
21 -6.9340 2.00000
22 -6.7629 2.00000
23 -6.2469 2.00231
24 -6.1872 2.00788
25 -5.9167 2.00351
26 0.3139 0.00000
27 0.3608 0.00000
28 0.5632 0.00000
29 0.6583 0.00000
30 0.7263 0.00000
31 0.9387 0.00000
32 1.3773 0.00000
33 1.4337 0.00000
34 1.6997 0.00000
35 1.7278 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3000 2.00000
2 -23.7928 2.00000
3 -23.7350 2.00000
4 -23.2075 2.00000
5 -14.2271 2.00000
6 -13.0296 2.00000
7 -12.9782 2.00000
8 -10.9919 2.00000
9 -10.3381 2.00000
10 -9.7569 2.00000
11 -9.5809 2.00000
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band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2999 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.046 -0.023 0.004 0.057 0.029 -0.005
-16.761 20.566 0.058 0.029 -0.005 -0.073 -0.037 0.006
-0.046 0.058 -10.252 0.011 -0.037 12.665 -0.014 0.050
-0.023 0.029 0.011 -10.253 0.061 -0.014 12.666 -0.082
0.004 -0.005 -0.037 0.061 -10.344 0.050 -0.082 12.788
0.057 -0.073 12.665 -0.014 0.050 -15.564 0.019 -0.067
0.029 -0.037 -0.014 12.666 -0.082 0.019 -15.566 0.110
-0.005 0.006 0.050 -0.082 12.788 -0.067 0.110 -15.730
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.159 0.078 -0.015 0.064 0.031 -0.006
0.571 0.140 0.148 0.074 -0.013 0.030 0.015 -0.003
0.159 0.148 2.269 -0.026 0.072 0.282 -0.016 0.051
0.078 0.074 -0.026 2.293 -0.121 -0.015 0.288 -0.084
-0.015 -0.013 0.072 -0.121 2.451 0.051 -0.084 0.408
0.064 0.030 0.282 -0.015 0.051 0.039 -0.005 0.014
0.031 0.015 -0.016 0.288 -0.084 -0.005 0.042 -0.024
-0.006 -0.003 0.051 -0.084 0.408 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 58.96867 1262.36257 -227.23990 -80.80525 -42.32504 -716.91194
Hartree 773.60982 1711.96940 576.92770 -59.91024 -35.49299 -468.06598
E(xc) -204.60378 -203.98685 -204.65322 -0.09259 -0.05956 -0.61206
Local -1413.51096 -3535.46255 -933.57509 139.37367 76.45523 1162.08534
n-local 15.09594 14.45879 14.98040 0.21483 0.65666 0.44402
augment 7.58744 6.96248 7.78503 0.01653 -0.04767 0.75858
Kinetic 752.05493 734.33610 754.50780 0.41423 0.53135 22.79817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2648846 -1.8269944 -3.7342232 -0.7888302 -0.2820187 0.4961385
in kB -5.2309241 -2.9271691 -5.9828877 -1.2638458 -0.4518440 0.7949018
external PRESSURE = -4.7136603 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.195E+03 0.665E+02 0.375E+02 -.213E+03 -.758E+02 -.149E+01 0.187E+02 0.935E+01 0.472E-04 -.347E-02 -.126E-02
-.114E+03 -.421E+02 0.170E+03 0.115E+03 0.434E+02 -.189E+03 -.693E+00 -.118E+01 0.194E+02 0.354E-03 -.511E-03 -.535E-03
0.636E+02 0.599E+02 -.191E+03 -.568E+02 -.653E+02 0.210E+03 -.683E+01 0.556E+01 -.184E+02 0.793E-03 -.954E-03 0.187E-02
0.992E+02 -.152E+03 0.130E+02 -.113E+03 0.163E+03 -.211E+02 0.136E+02 -.108E+02 0.828E+01 0.106E-03 0.368E-03 0.626E-03
0.119E+03 0.140E+03 -.165E+02 -.122E+03 -.142E+03 0.168E+02 0.231E+01 0.212E+01 -.205E+00 0.280E-02 0.387E-04 -.104E-02
-.171E+03 0.759E+02 0.379E+02 0.174E+03 -.764E+02 -.379E+02 -.335E+01 0.327E+00 0.757E-02 -.210E-02 -.342E-02 0.106E-02
0.109E+03 -.850E+02 -.135E+03 -.111E+03 0.863E+02 0.137E+03 0.205E+01 -.122E+01 -.297E+01 -.444E-03 -.154E-02 0.178E-02
-.813E+02 -.151E+03 0.539E+02 0.835E+02 0.154E+03 -.550E+02 -.238E+01 -.290E+01 0.105E+01 0.117E-02 0.165E-02 -.337E-03
0.101E+02 0.412E+02 -.309E+02 -.101E+02 -.438E+02 0.329E+02 -.767E-02 0.252E+01 -.201E+01 0.113E-03 -.197E-03 0.128E-04
0.463E+02 0.151E+02 0.260E+02 -.487E+02 -.150E+02 -.279E+02 0.248E+01 -.381E-01 0.193E+01 -.705E-05 -.109E-03 -.143E-03
-.316E+02 0.246E+02 0.389E+02 0.329E+02 -.260E+02 -.415E+02 -.132E+01 0.141E+01 0.258E+01 0.182E-04 -.354E-03 -.175E-03
-.460E+02 0.587E+01 -.289E+02 0.480E+02 -.569E+01 0.313E+02 -.205E+01 -.306E+00 -.236E+01 0.120E-03 -.145E-03 0.268E-03
0.511E+02 -.135E+02 -.112E+02 -.543E+02 0.140E+02 0.110E+02 0.315E+01 -.450E+00 0.128E+00 -.331E-03 -.151E-05 0.215E-03
-.539E+01 -.235E+02 -.487E+02 0.662E+01 0.247E+02 0.513E+02 -.118E+01 -.123E+01 -.270E+01 0.507E-04 0.982E-04 0.347E-03
0.786E+01 -.187E+02 0.313E+02 -.701E+01 0.199E+02 -.367E+02 -.848E+00 -.965E+00 0.506E+01 0.164E-03 0.250E-03 -.166E-03
-.123E+01 -.316E+02 0.437E+02 0.638E+00 0.332E+02 -.464E+02 0.496E+00 -.164E+01 0.273E+01 0.810E-04 0.394E-03 -.311E-03
-.397E+02 -.321E+02 -.199E+02 0.419E+02 0.335E+02 0.217E+02 -.212E+01 -.145E+01 -.182E+01 0.217E-03 0.292E-03 0.162E-03
0.164E+02 -.165E+02 -.140E+02 -.174E+02 0.156E+02 0.194E+02 0.915E+00 0.102E+01 -.506E+01 0.873E-04 0.257E-03 0.154E-03
-----------------------------------------------------------------------------------------------
-.277E+01 -.948E+01 -.150E+02 0.355E-13 -.817E-13 -.462E-13 0.278E+01 0.949E+01 0.150E+02 0.324E-02 -.736E-02 0.253E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71122 2.15238 4.87490 0.124001 0.071723 -0.008597
5.55088 4.57595 4.00825 0.006405 0.146117 0.054210
3.32620 3.55088 6.73316 -0.089698 0.176294 0.062218
3.65224 5.89139 5.42358 0.005102 -0.240300 0.228328
3.34075 2.21071 5.77725 -0.038496 -0.052710 0.088179
6.01136 3.06279 4.43660 0.055682 -0.093809 -0.020524
2.96788 5.15923 6.74910 0.242997 0.108465 -0.387424
5.04071 6.04869 4.53450 -0.212898 -0.101696 -0.011461
3.33762 1.04657 6.69373 -0.036778 -0.094816 -0.022497
2.16163 2.23273 4.86242 0.045885 -0.021981 0.023726
6.62091 2.41172 3.25082 0.004811 -0.010523 0.009347
6.97832 3.19809 5.56436 -0.031006 -0.126532 0.043222
1.49539 5.36695 6.68295 0.033014 -0.016138 -0.081246
3.52201 5.73536 8.00375 0.053403 -0.024171 -0.032168
3.32861 8.34350 4.15762 0.003880 0.262742 -0.366584
4.79711 6.81404 3.28640 -0.093395 0.017952 0.098446
6.05366 6.71988 5.39791 0.072765 -0.083790 -0.017935
3.20437 8.20430 4.87328 -0.145672 0.083176 0.340759
-----------------------------------------------------------------------------------
total drift: 0.008381 0.005844 0.002825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2203057337 eV
energy without entropy= -91.2351512219 energy(sigma->0) = -91.22525423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.213
2 1.237 2.975 0.005 4.216
3 1.237 2.969 0.005 4.212
4 1.236 2.963 0.005 4.204
5 0.674 0.958 0.305 1.937
6 0.672 0.959 0.307 1.938
7 0.672 0.947 0.296 1.915
8 0.673 0.950 0.299 1.922
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
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 0.152
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
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): 148.510
User time (sec): 147.686
System time (sec): 0.824
Elapsed time (sec): 148.851
Maximum memory used (kb): 888744.
Average memory used (kb): N/A
Minor page faults: 154627
Major page faults: 0
Voluntary context switches: 4702