./iterations/neb0_image07_iter151_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:31:50
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 0.240 0.493- 5 1.63 6 1.64
2 0.598 0.469 0.419- 8 1.64 6 1.66
3 0.310 0.350 0.681- 7 1.65 5 1.66
4 0.355 0.550 0.512- 7 1.64 8 1.65
5 0.333 0.222 0.577- 9 1.49 10 1.49 1 1.63 3 1.66
6 0.615 0.307 0.451- 11 1.48 12 1.48 1 1.64 2 1.66
7 0.293 0.512 0.658- 14 1.49 13 1.50 4 1.64 3 1.65
8 0.497 0.596 0.441- 16 1.49 17 1.50 2 1.64 4 1.65
9 0.338 0.099 0.661- 5 1.49
10 0.220 0.216 0.480- 5 1.49
11 0.663 0.235 0.331- 6 1.48
12 0.710 0.286 0.562- 6 1.48
13 0.147 0.548 0.658- 7 1.50
14 0.370 0.587 0.762- 7 1.49
15 0.350 0.880 0.483- 18 0.75
16 0.449 0.662 0.317- 8 1.49
17 0.573 0.692 0.528- 8 1.50
18 0.318 0.822 0.518- 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)
0.471176030 0.239830580 0.492559980
0.597978210 0.469208190 0.419418060
0.309956130 0.349530130 0.680529240
0.355392630 0.550390770 0.512024580
0.332602480 0.221796980 0.576687440
0.614882370 0.306680710 0.451110520
0.292721370 0.511959800 0.658290680
0.496746400 0.596425410 0.440978240
0.338283820 0.099040180 0.660829730
0.219555880 0.215636700 0.479850960
0.662724070 0.235418090 0.330927260
0.710355070 0.285793420 0.562197670
0.146975670 0.548006610 0.657623250
0.370384390 0.586643040 0.761917010
0.349507920 0.880217470 0.482853520
0.449116710 0.662065940 0.316574860
0.573462620 0.691787750 0.528388150
0.318264230 0.822086050 0.518296710
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)
0.47117603 0.23983058 0.49255998
0.59797821 0.46920819 0.41941806
0.30995613 0.34953013 0.68052924
0.35539263 0.55039077 0.51202458
0.33260248 0.22179698 0.57668744
0.61488237 0.30668071 0.45111052
0.29272137 0.51195980 0.65829068
0.49674640 0.59642541 0.44097824
0.33828382 0.09904018 0.66082973
0.21955588 0.21563670 0.47985096
0.66272407 0.23541809 0.33092726
0.71035507 0.28579342 0.56219767
0.14697567 0.54800661 0.65762325
0.37038439 0.58664304 0.76191701
0.34950792 0.88021747 0.48285352
0.44911671 0.66206594 0.31657486
0.57346262 0.69178775 0.52838815
0.31826423 0.82208605 0.51829671
position of ions in cartesian coordinates (Angst):
4.71176030 2.39830580 4.92559980
5.97978210 4.69208190 4.19418060
3.09956130 3.49530130 6.80529240
3.55392630 5.50390770 5.12024580
3.32602480 2.21796980 5.76687440
6.14882370 3.06680710 4.51110520
2.92721370 5.11959800 6.58290680
4.96746400 5.96425410 4.40978240
3.38283820 0.99040180 6.60829730
2.19555880 2.15636700 4.79850960
6.62724070 2.35418090 3.30927260
7.10355070 2.85793420 5.62197670
1.46975670 5.48006610 6.57623250
3.70384390 5.86643040 7.61917010
3.49507920 8.80217470 4.82853520
4.49116710 6.62065940 3.16574860
5.73462620 6.91787750 5.28388150
3.18264230 8.22086050 5.18296710
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3715573E+03 (-0.1431700E+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 = 1109.27695103
-Hartree energ DENC = -2901.01659859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16898501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00393881
eigenvalues EBANDS = -269.59289493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.55732171 eV
energy without entropy = 371.56126051 energy(sigma->0) = 371.55863464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3680184E+03 (-0.3555451E+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 = 1109.27695103
-Hartree energ DENC = -2901.01659859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16898501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00702065
eigenvalues EBANDS = -637.62220792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53896817 eV
energy without entropy = 3.53194752 energy(sigma->0) = 3.53662795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9975802E+02 (-0.9943700E+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 = 1109.27695103
-Hartree energ DENC = -2901.01659859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16898501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01620180
eigenvalues EBANDS = -737.38940531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.21904807 eV
energy without entropy = -96.23524987 energy(sigma->0) = -96.22444867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4761660E+01 (-0.4749471E+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 = 1109.27695103
-Hartree energ DENC = -2901.01659859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16898501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02306581
eigenvalues EBANDS = -742.15792914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98070788 eV
energy without entropy = -101.00377369 energy(sigma->0) = -100.98839649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9875407E-01 (-0.9868463E-01)
number of electron 50.0000311 magnetization
augmentation part 2.6917395 magnetization
Broyden mixing:
rms(total) = 0.22606E+01 rms(broyden)= 0.22597E+01
rms(prec ) = 0.27616E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -2901.01659859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16898501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02266015
eigenvalues EBANDS = -742.25627754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07946196 eV
energy without entropy = -101.10212210 energy(sigma->0) = -101.08701534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8581562E+01 (-0.3051926E+01)
number of electron 50.0000264 magnetization
augmentation part 2.1258221 magnetization
Broyden mixing:
rms(total) = 0.11849E+01 rms(broyden)= 0.11845E+01
rms(prec ) = 0.13166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
1.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3002.13296101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95118340
PAW double counting = 3146.66630680 -3085.03794711
entropy T*S EENTRO = 0.02434511
eigenvalues EBANDS = -637.88092888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.49789946 eV
energy without entropy = -92.52224457 energy(sigma->0) = -92.50601450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8459822E+00 (-0.1724331E+00)
number of electron 50.0000260 magnetization
augmentation part 2.0389661 magnetization
Broyden mixing:
rms(total) = 0.47766E+00 rms(broyden)= 0.47759E+00
rms(prec ) = 0.58105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.1145 1.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3028.52497556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10868065
PAW double counting = 4851.23598867 -4789.73026052
entropy T*S EENTRO = 0.02169930
eigenvalues EBANDS = -612.67515203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65191726 eV
energy without entropy = -91.67361656 energy(sigma->0) = -91.65915036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3684505E+00 (-0.5254545E-01)
number of electron 50.0000261 magnetization
augmentation part 2.0581816 magnetization
Broyden mixing:
rms(total) = 0.16460E+00 rms(broyden)= 0.16459E+00
rms(prec ) = 0.22323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.1976 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3043.93913536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38206252
PAW double counting = 5604.42540218 -5542.92800130
entropy T*S EENTRO = 0.01825345
eigenvalues EBANDS = -598.15415048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28346676 eV
energy without entropy = -91.30172021 energy(sigma->0) = -91.28955124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8147021E-01 (-0.1303361E-01)
number of electron 50.0000260 magnetization
augmentation part 2.0604086 magnetization
Broyden mixing:
rms(total) = 0.42304E-01 rms(broyden)= 0.42283E-01
rms(prec ) = 0.84830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.3900 1.0975 1.0975 1.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3059.65955935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37897895
PAW double counting = 5905.01676254 -5843.57258458
entropy T*S EENTRO = 0.01753488
eigenvalues EBANDS = -583.29523121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20199654 eV
energy without entropy = -91.21953142 energy(sigma->0) = -91.20784150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) : 0.8518854E-02 (-0.3654839E-02)
number of electron 50.0000259 magnetization
augmentation part 2.0510790 magnetization
Broyden mixing:
rms(total) = 0.28009E-01 rms(broyden)= 0.27998E-01
rms(prec ) = 0.52478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
2.4658 2.4658 0.9544 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3068.65635994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73039055
PAW double counting = 5918.59759078 -5857.16665480
entropy T*S EENTRO = 0.01816152
eigenvalues EBANDS = -574.62870803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19347769 eV
energy without entropy = -91.21163921 energy(sigma->0) = -91.19953153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3935712E-02 (-0.9288312E-03)
number of electron 50.0000260 magnetization
augmentation part 2.0563836 magnetization
Broyden mixing:
rms(total) = 0.12795E-01 rms(broyden)= 0.12789E-01
rms(prec ) = 0.29271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
2.6741 2.1510 0.9764 1.3830 1.1874 1.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3070.87072018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68922619
PAW double counting = 5847.17217919 -5785.70029955
entropy T*S EENTRO = 0.01848524
eigenvalues EBANDS = -572.41838651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19741340 eV
energy without entropy = -91.21589864 energy(sigma->0) = -91.20357515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.2729710E-02 (-0.2011432E-03)
number of electron 50.0000260 magnetization
augmentation part 2.0557390 magnetization
Broyden mixing:
rms(total) = 0.85315E-02 rms(broyden)= 0.85306E-02
rms(prec ) = 0.19165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
3.3193 2.5130 1.9047 1.1447 1.1447 0.9786 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3073.43480689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77545568
PAW double counting = 5861.31493279 -5799.84214943
entropy T*S EENTRO = 0.01832153
eigenvalues EBANDS = -569.94399902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20014311 eV
energy without entropy = -91.21846464 energy(sigma->0) = -91.20625029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3842244E-02 (-0.1454550E-03)
number of electron 50.0000260 magnetization
augmentation part 2.0560824 magnetization
Broyden mixing:
rms(total) = 0.62881E-02 rms(broyden)= 0.62866E-02
rms(prec ) = 0.11116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
3.6317 2.4942 2.1039 0.9270 1.1042 1.1042 1.1318 1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3075.11877721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78030136
PAW double counting = 5851.50848381 -5790.02816678
entropy T*S EENTRO = 0.01829412
eigenvalues EBANDS = -568.27622288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20398535 eV
energy without entropy = -91.22227947 energy(sigma->0) = -91.21008339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2353105E-02 (-0.4592628E-04)
number of electron 50.0000260 magnetization
augmentation part 2.0553553 magnetization
Broyden mixing:
rms(total) = 0.29977E-02 rms(broyden)= 0.29961E-02
rms(prec ) = 0.63844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
5.0086 2.6221 2.2697 0.9274 1.0543 1.1696 1.1696 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3075.74170446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79190438
PAW double counting = 5857.94454130 -5796.46623178
entropy T*S EENTRO = 0.01853401
eigenvalues EBANDS = -567.66548413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20633846 eV
energy without entropy = -91.22487247 energy(sigma->0) = -91.21251646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2273991E-02 (-0.3177040E-04)
number of electron 50.0000260 magnetization
augmentation part 2.0547227 magnetization
Broyden mixing:
rms(total) = 0.30064E-02 rms(broyden)= 0.30054E-02
rms(prec ) = 0.46682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8814
5.7652 2.6805 2.3726 1.7532 1.1090 1.1090 0.9271 0.9271 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3076.16147371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79811572
PAW double counting = 5862.13209151 -5800.65592265
entropy T*S EENTRO = 0.01854741
eigenvalues EBANDS = -567.25207295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20861245 eV
energy without entropy = -91.22715986 energy(sigma->0) = -91.21479492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1407572E-02 (-0.1618220E-04)
number of electron 50.0000260 magnetization
augmentation part 2.0545788 magnetization
Broyden mixing:
rms(total) = 0.21029E-02 rms(broyden)= 0.21023E-02
rms(prec ) = 0.30798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0039
6.7127 3.1099 2.5635 2.0260 1.1749 0.9155 0.9778 1.1812 1.1812 1.0998
1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3076.23201476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79499566
PAW double counting = 5861.90740729 -5800.43191244
entropy T*S EENTRO = 0.01847479
eigenvalues EBANDS = -567.17907279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21002002 eV
energy without entropy = -91.22849482 energy(sigma->0) = -91.21617829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7628134E-03 (-0.1591044E-04)
number of electron 50.0000260 magnetization
augmentation part 2.0554866 magnetization
Broyden mixing:
rms(total) = 0.13926E-02 rms(broyden)= 0.13913E-02
rms(prec ) = 0.18458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0078
7.1722 3.4235 2.5267 2.1967 1.0653 1.0653 1.3701 1.1568 1.1568 0.9072
1.0262 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3076.08370263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78471562
PAW double counting = 5858.56046158 -5797.08289408
entropy T*S EENTRO = 0.01846701
eigenvalues EBANDS = -567.31993256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21078284 eV
energy without entropy = -91.22924985 energy(sigma->0) = -91.21693851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2017470E-03 (-0.2159514E-05)
number of electron 50.0000260 magnetization
augmentation part 2.0553608 magnetization
Broyden mixing:
rms(total) = 0.68028E-03 rms(broyden)= 0.68018E-03
rms(prec ) = 0.89992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0963
7.6253 4.1116 2.6911 2.4578 1.7796 1.1017 1.1017 1.1843 1.1843 1.0830
1.0830 0.9464 0.9023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3076.10550586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78603387
PAW double counting = 5858.75393012 -5797.27698609
entropy T*S EENTRO = 0.01848408
eigenvalues EBANDS = -567.29904293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21098458 eV
energy without entropy = -91.22946866 energy(sigma->0) = -91.21714594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.1358212E-03 (-0.3288925E-05)
number of electron 50.0000260 magnetization
augmentation part 2.0550197 magnetization
Broyden mixing:
rms(total) = 0.52287E-03 rms(broyden)= 0.52221E-03
rms(prec ) = 0.68751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
7.5982 4.2352 2.6517 2.4487 1.7839 1.0988 1.0988 1.1691 1.1691 1.0794
1.0794 0.9412 0.8647 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3076.11195543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78703015
PAW double counting = 5859.64617409 -5798.16953153
entropy T*S EENTRO = 0.01849778
eigenvalues EBANDS = -567.29343769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21112040 eV
energy without entropy = -91.22961819 energy(sigma->0) = -91.21728633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8069919E-05 (-0.1800802E-06)
number of electron 50.0000260 magnetization
augmentation part 2.0550197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.27695103
-Hartree energ DENC = -3076.09982493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78636570
PAW double counting = 5859.47068366 -5797.99384762
entropy T*S EENTRO = 0.01848702
eigenvalues EBANDS = -567.30509453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21112847 eV
energy without entropy = -91.22961550 energy(sigma->0) = -91.21729082
--------------------------------------------------------------------------------------------------------
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 -79.7967 2 -79.7777 3 -79.6058 4 -79.7355 5 -93.1489
6 -93.2451 7 -93.1365 8 -93.1563 9 -39.6675 10 -39.6417
11 -39.7633 12 -39.7606 13 -39.6650 14 -39.7115 15 -40.5629
16 -39.7210 17 -39.5306 18 -40.5847
E-fermi : -5.7547 XC(G=0): -2.5720 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3695 2.00000
2 -23.8489 2.00000
3 -23.7722 2.00000
4 -23.2488 2.00000
5 -14.2455 2.00000
6 -13.1652 2.00000
7 -12.8900 2.00000
8 -11.0323 2.00000
9 -10.3997 2.00000
10 -9.6244 2.00000
11 -9.4821 2.00000
12 -9.3343 2.00000
13 -9.1825 2.00000
14 -8.9723 2.00000
15 -8.7603 2.00000
16 -8.5768 2.00000
17 -8.1413 2.00000
18 -7.7009 2.00000
19 -7.5045 2.00000
20 -7.2408 2.00000
21 -6.9994 2.00000
22 -6.8609 2.00000
23 -6.2354 2.00353
24 -6.1381 2.02072
25 -5.9113 1.97123
26 0.2059 0.00000
27 0.3300 0.00000
28 0.4894 0.00000
29 0.5461 0.00000
30 0.7152 0.00000
31 1.2169 0.00000
32 1.3693 0.00000
33 1.5129 0.00000
34 1.6059 0.00000
35 1.7955 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3699 2.00000
2 -23.8493 2.00000
3 -23.7727 2.00000
4 -23.2492 2.00000
5 -14.2457 2.00000
6 -13.1656 2.00000
7 -12.8903 2.00000
8 -11.0328 2.00000
9 -10.3984 2.00000
10 -9.6261 2.00000
11 -9.4812 2.00000
12 -9.3366 2.00000
13 -9.1836 2.00000
14 -8.9727 2.00000
15 -8.7600 2.00000
16 -8.5777 2.00000
17 -8.1416 2.00000
18 -7.7020 2.00000
19 -7.5054 2.00000
20 -7.2407 2.00000
21 -7.0004 2.00000
22 -6.8615 2.00000
23 -6.2358 2.00349
24 -6.1376 2.02087
25 -5.9164 1.98433
26 0.2973 0.00000
27 0.3436 0.00000
28 0.4690 0.00000
29 0.6910 0.00000
30 0.7385 0.00000
31 0.9859 0.00000
32 1.2773 0.00000
33 1.4887 0.00000
34 1.6481 0.00000
35 1.7245 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3698 2.00000
2 -23.8494 2.00000
3 -23.7727 2.00000
4 -23.2493 2.00000
5 -14.2449 2.00000
6 -13.1674 2.00000
7 -12.8915 2.00000
8 -11.0326 2.00000
9 -10.3408 2.00000
10 -9.6686 2.00000
11 -9.5793 2.00000
12 -9.3474 2.00000
13 -9.2350 2.00000
14 -8.7807 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.700 -16.787 -0.024 -0.022 -0.001 0.030 0.027 0.002
-16.787 20.600 0.030 0.028 0.002 -0.038 -0.035 -0.002
-0.024 0.030 -10.259 0.014 -0.042 12.675 -0.019 0.057
-0.022 0.028 0.014 -10.268 0.062 -0.019 12.686 -0.082
-0.001 0.002 -0.042 0.062 -10.377 0.057 -0.082 12.831
0.030 -0.038 12.675 -0.019 0.057 -15.579 0.025 -0.076
0.027 -0.035 -0.019 12.686 -0.082 0.025 -15.594 0.111
0.002 -0.002 0.057 -0.082 12.831 -0.076 0.111 -15.789
total augmentation occupancy for first ion, spin component: 1
3.033 0.586 0.083 0.075 0.003 0.034 0.030 0.001
0.586 0.141 0.077 0.070 0.005 0.015 0.014 0.001
0.083 0.077 2.256 -0.031 0.081 0.270 -0.020 0.057
0.075 0.070 -0.031 2.296 -0.123 -0.020 0.286 -0.084
0.003 0.005 0.081 -0.123 2.506 0.057 -0.084 0.432
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0.030 0.014 -0.020 0.286 -0.084 -0.006 0.041 -0.024
0.001 0.001 0.057 -0.084 0.432 0.016 -0.024 0.083
------------------------ 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 328.77816 1137.96709 -357.47040 -55.57527 -121.21984 -709.41845
Hartree 978.05539 1617.54861 480.47750 -45.88103 -78.52057 -460.51496
E(xc) -204.41222 -203.96902 -204.78781 0.06111 -0.14760 -0.63613
Local -1881.60238 -3317.53720 -712.23681 104.03944 193.73889 1145.48746
n-local 15.71998 14.62968 14.58656 -0.99117 0.27007 1.20751
augment 7.34302 7.03099 7.94761 0.03386 0.12296 0.70476
Kinetic 745.16737 732.99421 762.25034 -1.49551 5.59971 22.09645
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4176267 -3.8025883 -1.6999517 0.1914213 -0.1563725 -1.0733667
in kB -5.4756441 -6.0924207 -2.7236240 0.3066909 -0.2505364 -1.7197237
external PRESSURE = -4.7638963 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
-----------------------------------------------------------------------------------------------
-.329E+02 0.173E+03 0.663E+02 0.323E+02 -.183E+03 -.752E+02 0.719E+00 0.963E+01 0.880E+01 -.647E-03 -.112E-02 -.454E-03
-.186E+03 -.645E+02 0.116E+03 0.203E+03 0.699E+02 -.125E+03 -.169E+02 -.615E+01 0.939E+01 0.458E-04 0.371E-04 -.518E-03
0.930E+02 0.657E+02 -.213E+03 -.936E+02 -.733E+02 0.236E+03 0.583E+00 0.748E+01 -.232E+02 0.427E-03 -.733E-03 0.190E-02
0.123E+03 -.119E+03 0.721E+02 -.138E+03 0.118E+03 -.876E+02 0.151E+02 0.901E+00 0.153E+02 -.725E-03 -.497E-03 0.841E-04
0.106E+03 0.152E+03 -.121E+02 -.109E+03 -.154E+03 0.118E+02 0.226E+01 0.265E+01 0.650E+00 0.141E-02 0.670E-03 0.729E-05
-.164E+03 0.859E+02 0.383E+02 0.167E+03 -.890E+02 -.381E+02 -.341E+01 0.346E+01 -.252E+00 -.169E-02 -.108E-02 0.425E-03
0.103E+03 -.107E+03 -.135E+03 -.104E+03 0.109E+03 0.136E+03 0.147E+00 -.203E+01 -.766E+00 0.853E-04 -.875E-03 0.466E-03
-.535E+02 -.160E+03 0.725E+02 0.537E+02 0.164E+03 -.724E+02 -.147E+00 -.328E+01 0.243E+00 -.370E-03 0.328E-03 0.499E-04
0.730E+01 0.423E+02 -.284E+02 -.713E+01 -.449E+02 0.301E+02 -.101E+00 0.262E+01 -.181E+01 0.531E-04 -.117E-03 0.517E-04
0.441E+02 0.186E+02 0.284E+02 -.464E+02 -.187E+02 -.305E+02 0.240E+01 0.136E+00 0.205E+01 0.604E-04 0.154E-05 -.848E-05
-.278E+02 0.274E+02 0.398E+02 0.289E+02 -.289E+02 -.427E+02 -.106E+01 0.161E+01 0.263E+01 -.160E-04 -.183E-03 -.210E-03
-.432E+02 0.147E+02 -.289E+02 0.454E+02 -.151E+02 0.315E+02 -.208E+01 0.496E+00 -.241E+01 0.105E-05 -.414E-04 0.201E-03
0.492E+02 -.188E+02 -.121E+02 -.520E+02 0.195E+02 0.121E+02 0.303E+01 -.741E+00 0.244E-01 -.895E-04 -.217E-05 0.154E-03
-.113E+02 -.294E+02 -.457E+02 0.129E+02 0.309E+02 0.479E+02 -.164E+01 -.158E+01 -.215E+01 0.396E-04 0.105E-03 0.140E-03
-.143E+01 -.215E+02 0.140E+02 0.355E+01 0.255E+02 -.164E+02 -.211E+01 -.394E+01 0.240E+01 0.177E-03 0.168E-03 0.178E-04
0.715E+01 -.299E+02 0.458E+02 -.795E+01 0.312E+02 -.487E+02 0.111E+01 -.146E+01 0.264E+01 -.262E-04 0.153E-03 -.189E-03
-.307E+02 -.394E+02 -.189E+02 0.321E+02 0.413E+02 0.205E+02 -.160E+01 -.194E+01 -.178E+01 -.564E-04 0.199E-03 0.143E-03
0.192E+02 -.188E+01 -.867E+01 -.214E+02 -.204E+01 0.111E+02 0.214E+01 0.392E+01 -.240E+01 0.783E-04 -.220E-04 0.160E-03
-----------------------------------------------------------------------------------------------
0.149E+01 -.118E+02 -.929E+01 0.853E-13 -.195E-13 0.533E-14 -.149E+01 0.118E+02 0.929E+01 -.124E-02 -.301E-02 0.242E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71176 2.39831 4.92560 0.127629 -0.082156 -0.107841
5.97978 4.69208 4.19418 -0.004262 -0.696737 -0.095079
3.09956 3.49530 6.80529 0.001904 -0.143205 -0.087279
3.55393 5.50391 5.12025 0.121153 0.108120 -0.183190
3.32602 2.21797 5.76687 -0.291057 0.155877 0.405109
6.14882 3.06681 4.51111 -0.194765 0.301292 -0.093165
2.92721 5.11960 6.58291 -0.224491 -0.030935 0.230706
4.96746 5.96425 4.40978 0.034576 0.459993 0.292959
3.38284 0.99040 6.60830 0.070254 0.068287 -0.057693
2.19556 2.15637 4.79851 0.033175 -0.000912 -0.019881
6.62724 2.35418 3.30927 0.028626 0.079218 -0.220581
7.10355 2.85793 5.62198 0.103708 0.151147 0.159424
1.46976 5.48007 6.57623 0.251040 -0.056020 0.035210
3.70384 5.86643 7.61917 -0.127956 -0.138933 0.064300
3.49508 8.80217 4.82854 0.018716 0.071830 -0.025863
4.49117 6.62066 3.16575 0.315825 -0.156633 -0.198950
5.73463 6.91788 5.28388 -0.204992 -0.090320 -0.113401
3.18264 8.22086 5.18297 -0.059082 0.000089 0.015215
-----------------------------------------------------------------------------------
total drift: -0.001265 0.010622 0.004099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2111284747 eV
energy without entropy= -91.2296154996 energy(sigma->0) = -91.21729082
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.988 0.004 4.224
2 1.236 2.965 0.005 4.206
3 1.240 2.958 0.006 4.204
4 1.239 2.973 0.005 4.217
5 0.672 0.953 0.304 1.929
6 0.671 0.951 0.301 1.923
7 0.675 0.959 0.305 1.939
8 0.674 0.953 0.305 1.932
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 150.089
User time (sec): 149.301
System time (sec): 0.788
Elapsed time (sec): 150.225
Maximum memory used (kb): 887412.
Average memory used (kb): N/A
Minor page faults: 153250
Major page faults: 0
Voluntary context switches: 2284