./iterations/neb0_image08_iter288_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 09:56:51
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 0.475 0.212 0.494- 6 1.64 5 1.64
2 0.581 0.453 0.431- 8 1.63 6 1.64
3 0.318 0.355 0.664- 7 1.64 5 1.64
4 0.359 0.579 0.519- 7 1.64 8 1.65
5 0.335 0.214 0.580- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.611 0.294 0.453- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.296 0.517 0.657- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.505 0.597 0.443- 16 1.48 17 1.48 2 1.63 4 1.65
9 0.336 0.105 0.679- 5 1.48
10 0.223 0.201 0.483- 5 1.48
11 0.663 0.239 0.326- 6 1.49
12 0.709 0.279 0.564- 6 1.49
13 0.151 0.547 0.660- 7 1.49
14 0.367 0.577 0.774- 7 1.49
15 0.319 0.912 0.469- 18 0.75
16 0.478 0.650 0.307- 8 1.48
17 0.591 0.688 0.521- 8 1.48
18 0.294 0.853 0.508- 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)
0.474511120 0.212111100 0.493827760
0.580791990 0.452920220 0.430866570
0.318314160 0.354521590 0.663667370
0.359037130 0.578905820 0.518741110
0.334623450 0.214249300 0.579797940
0.610654280 0.293538380 0.453427420
0.296353310 0.517154130 0.657338650
0.504776940 0.596845930 0.442904690
0.336051720 0.104562120 0.678984640
0.223208890 0.201386130 0.482927370
0.663353700 0.239155990 0.325509300
0.709076880 0.278515060 0.563869260
0.150745180 0.547446580 0.659727130
0.367422540 0.576928760 0.773551450
0.318555580 0.912204680 0.468929830
0.477631880 0.650399940 0.307252010
0.591461430 0.688276650 0.521405220
0.293515950 0.853395450 0.508330050
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)
0.47451112 0.21211110 0.49382776
0.58079199 0.45292022 0.43086657
0.31831416 0.35452159 0.66366737
0.35903713 0.57890582 0.51874111
0.33462345 0.21424930 0.57979794
0.61065428 0.29353838 0.45342742
0.29635331 0.51715413 0.65733865
0.50477694 0.59684593 0.44290469
0.33605172 0.10456212 0.67898464
0.22320889 0.20138613 0.48292737
0.66335370 0.23915599 0.32550930
0.70907688 0.27851506 0.56386926
0.15074518 0.54744658 0.65972713
0.36742254 0.57692876 0.77355145
0.31855558 0.91220468 0.46892983
0.47763188 0.65039994 0.30725201
0.59146143 0.68827665 0.52140522
0.29351595 0.85339545 0.50833005
position of ions in cartesian coordinates (Angst):
4.74511120 2.12111100 4.93827760
5.80791990 4.52920220 4.30866570
3.18314160 3.54521590 6.63667370
3.59037130 5.78905820 5.18741110
3.34623450 2.14249300 5.79797940
6.10654280 2.93538380 4.53427420
2.96353310 5.17154130 6.57338650
5.04776940 5.96845930 4.42904690
3.36051720 1.04562120 6.78984640
2.23208890 2.01386130 4.82927370
6.63353700 2.39155990 3.25509300
7.09076880 2.78515060 5.63869260
1.50745180 5.47446580 6.59727130
3.67422540 5.76928760 7.73551450
3.18555580 9.12204680 4.68929830
4.77631880 6.50399940 3.07252010
5.91461430 6.88276650 5.21405220
2.93515950 8.53395450 5.08330050
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4062 (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) : 0.3753899E+03 (-0.1428985E+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 = 1091.47110674
-Hartree energ DENC = -2881.42412585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15396219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00100803
eigenvalues EBANDS = -267.53684857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.38992053 eV
energy without entropy = 375.38891250 energy(sigma->0) = 375.38958452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3716938E+03 (-0.3602908E+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 = 1091.47110674
-Hartree energ DENC = -2881.42412585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15396219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00904439
eigenvalues EBANDS = -639.23870077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69610469 eV
energy without entropy = 3.68706030 energy(sigma->0) = 3.69308989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1001568E+03 (-0.9980443E+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 = 1091.47110674
-Hartree energ DENC = -2881.42412585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15396219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01389688
eigenvalues EBANDS = -739.40032082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.46066288 eV
energy without entropy = -96.47455976 energy(sigma->0) = -96.46529517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4803788E+01 (-0.4792808E+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 = 1091.47110674
-Hartree energ DENC = -2881.42412585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15396219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01719166
eigenvalues EBANDS = -744.20740320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26445047 eV
energy without entropy = -101.28164213 energy(sigma->0) = -101.27018103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9536292E-01 (-0.9532259E-01)
number of electron 50.0000095 magnetization
augmentation part 2.7043932 magnetization
Broyden mixing:
rms(total) = 0.22806E+01 rms(broyden)= 0.22797E+01
rms(prec ) = 0.27827E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -2881.42412585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15396219
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01695616
eigenvalues EBANDS = -744.30253063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35981339 eV
energy without entropy = -101.37676956 energy(sigma->0) = -101.36546545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8697072E+01 (-0.3082673E+01)
number of electron 50.0000080 magnetization
augmentation part 2.1385156 magnetization
Broyden mixing:
rms(total) = 0.11958E+01 rms(broyden)= 0.11955E+01
rms(prec ) = 0.13281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
1.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -2983.51257133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00109895
PAW double counting = 3171.85005786 -3110.25396437
entropy T*S EENTRO = 0.01863172
eigenvalues EBANDS = -638.87225245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66274168 eV
energy without entropy = -92.68137340 energy(sigma->0) = -92.66895226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8780138E+00 (-0.1713519E+00)
number of electron 50.0000078 magnetization
augmentation part 2.0513760 magnetization
Broyden mixing:
rms(total) = 0.47998E+00 rms(broyden)= 0.47991E+00
rms(prec ) = 0.58328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.1129 1.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3010.29324381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21226548
PAW double counting = 4919.06045320 -4857.60232551
entropy T*S EENTRO = 0.01617270
eigenvalues EBANDS = -613.28430783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78472783 eV
energy without entropy = -91.80090053 energy(sigma->0) = -91.79011873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3748384E+00 (-0.5431815E-01)
number of electron 50.0000078 magnetization
augmentation part 2.0699167 magnetization
Broyden mixing:
rms(total) = 0.16237E+00 rms(broyden)= 0.16236E+00
rms(prec ) = 0.22103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.1923 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3025.93867786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51856603
PAW double counting = 5701.06631156 -5639.62334184
entropy T*S EENTRO = 0.01433990
eigenvalues EBANDS = -598.55334515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40988943 eV
energy without entropy = -91.42422933 energy(sigma->0) = -91.41466940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8127473E-01 (-0.1299435E-01)
number of electron 50.0000078 magnetization
augmentation part 2.0724562 magnetization
Broyden mixing:
rms(total) = 0.42206E-01 rms(broyden)= 0.42185E-01
rms(prec ) = 0.85083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
2.4498 1.0997 1.0997 1.6828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3041.60213581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51549624
PAW double counting = 6002.75894075 -5941.37034986
entropy T*S EENTRO = 0.01413364
eigenvalues EBANDS = -583.75095759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32861470 eV
energy without entropy = -91.34274834 energy(sigma->0) = -91.33332591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.8517432E-02 (-0.4511856E-02)
number of electron 50.0000078 magnetization
augmentation part 2.0617199 magnetization
Broyden mixing:
rms(total) = 0.30407E-01 rms(broyden)= 0.30395E-01
rms(prec ) = 0.53140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
2.5056 2.5056 0.9571 1.1720 1.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3051.61576852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91008912
PAW double counting = 6018.89421273 -5957.52089300
entropy T*S EENTRO = 0.01449877
eigenvalues EBANDS = -574.10849432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32009727 eV
energy without entropy = -91.33459604 energy(sigma->0) = -91.32493019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4930067E-02 (-0.1451748E-02)
number of electron 50.0000078 magnetization
augmentation part 2.0698610 magnetization
Broyden mixing:
rms(total) = 0.15798E-01 rms(broyden)= 0.15788E-01
rms(prec ) = 0.30540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
2.8516 1.9894 1.9894 0.9437 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3052.73146805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80362911
PAW double counting = 5932.29496361 -5870.87098330
entropy T*S EENTRO = 0.01448733
eigenvalues EBANDS = -572.94191397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32502733 eV
energy without entropy = -91.33951467 energy(sigma->0) = -91.32985645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2825443E-02 (-0.2938697E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0694229 magnetization
Broyden mixing:
rms(total) = 0.10675E-01 rms(broyden)= 0.10674E-01
rms(prec ) = 0.18768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
3.9340 2.5469 2.1362 1.1685 1.1685 0.9364 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3055.88093274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91579528
PAW double counting = 5956.51446492 -5895.09111459
entropy T*S EENTRO = 0.01445632
eigenvalues EBANDS = -569.90677990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32785278 eV
energy without entropy = -91.34230909 energy(sigma->0) = -91.33267155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3939887E-02 (-0.2658131E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0656548 magnetization
Broyden mixing:
rms(total) = 0.58827E-02 rms(broyden)= 0.58771E-02
rms(prec ) = 0.95765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8448
4.2765 2.4685 2.2520 1.4727 0.9694 1.0322 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3057.80621746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94410234
PAW double counting = 5960.20142066 -5898.78149586
entropy T*S EENTRO = 0.01452335
eigenvalues EBANDS = -568.01038363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33179266 eV
energy without entropy = -91.34631601 energy(sigma->0) = -91.33663378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3411475E-02 (-0.1031967E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0677871 magnetization
Broyden mixing:
rms(total) = 0.30266E-02 rms(broyden)= 0.30237E-02
rms(prec ) = 0.51316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
5.8051 2.7013 2.4350 1.7831 1.1223 1.1223 0.9165 1.0059 1.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3057.88867097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92456143
PAW double counting = 5957.64130752 -5896.21752654
entropy T*S EENTRO = 0.01458123
eigenvalues EBANDS = -567.91571474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33520414 eV
energy without entropy = -91.34978537 energy(sigma->0) = -91.34006455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1292817E-02 (-0.1778915E-04)
number of electron 50.0000078 magnetization
augmentation part 2.0673649 magnetization
Broyden mixing:
rms(total) = 0.19771E-02 rms(broyden)= 0.19766E-02
rms(prec ) = 0.32871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9489
6.0850 2.7599 2.1370 2.1370 0.9605 0.9605 1.1554 1.1554 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3058.14466110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93117543
PAW double counting = 5960.55666987 -5899.13552476
entropy T*S EENTRO = 0.01457499
eigenvalues EBANDS = -567.66498933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33649696 eV
energy without entropy = -91.35107195 energy(sigma->0) = -91.34135529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.9632040E-03 (-0.1577619E-04)
number of electron 50.0000078 magnetization
augmentation part 2.0673076 magnetization
Broyden mixing:
rms(total) = 0.11865E-02 rms(broyden)= 0.11854E-02
rms(prec ) = 0.19460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0444
6.9211 3.3069 2.5366 2.0248 1.4664 1.1452 1.1452 0.9562 0.9562 1.0151
1.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3058.05896726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92354750
PAW double counting = 5957.46255033 -5896.04005127
entropy T*S EENTRO = 0.01452455
eigenvalues EBANDS = -567.74532195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33746016 eV
energy without entropy = -91.35198471 energy(sigma->0) = -91.34230168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4456352E-03 (-0.4645843E-05)
number of electron 50.0000078 magnetization
augmentation part 2.0670632 magnetization
Broyden mixing:
rms(total) = 0.11691E-02 rms(broyden)= 0.11689E-02
rms(prec ) = 0.15545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9741
7.0666 3.4001 2.5439 2.1168 1.6534 1.1398 1.1398 0.9388 0.9388 0.9422
0.9422 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3058.10419017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92640008
PAW double counting = 5959.23811663 -5897.81633880
entropy T*S EENTRO = 0.01453249
eigenvalues EBANDS = -567.70268396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33790580 eV
energy without entropy = -91.35243829 energy(sigma->0) = -91.34274996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1069358E-03 (-0.9936173E-06)
number of electron 50.0000078 magnetization
augmentation part 2.0670853 magnetization
Broyden mixing:
rms(total) = 0.56280E-03 rms(broyden)= 0.56268E-03
rms(prec ) = 0.81585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0960
7.4617 4.2242 2.5789 2.5789 1.8073 1.0992 1.0992 1.1543 1.1543 1.2124
0.9552 0.9615 0.9615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3058.07893700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92508354
PAW double counting = 5958.06871027 -5896.64668213
entropy T*S EENTRO = 0.01454472
eigenvalues EBANDS = -567.72699007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33801273 eV
energy without entropy = -91.35255745 energy(sigma->0) = -91.34286097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.1502633E-03 (-0.3124969E-05)
number of electron 50.0000078 magnetization
augmentation part 2.0671315 magnetization
Broyden mixing:
rms(total) = 0.54986E-03 rms(broyden)= 0.54925E-03
rms(prec ) = 0.70870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0257
7.5686 4.3995 2.5691 2.5691 1.8597 1.0968 1.0968 1.1548 1.1548 1.2272
0.9382 0.9382 0.9414 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3058.04434898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92370037
PAW double counting = 5957.05347250 -5895.63134006
entropy T*S EENTRO = 0.01455808
eigenvalues EBANDS = -567.76046283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33816300 eV
energy without entropy = -91.35272108 energy(sigma->0) = -91.34301569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.9869851E-05 (-0.2394780E-06)
number of electron 50.0000078 magnetization
augmentation part 2.0671315 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.47110674
-Hartree energ DENC = -3058.05961526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92460387
PAW double counting = 5957.52371934 -5896.10176767
entropy T*S EENTRO = 0.01455045
eigenvalues EBANDS = -567.74592153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33817286 eV
energy without entropy = -91.35272331 energy(sigma->0) = -91.34302301
--------------------------------------------------------------------------------------------------------
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 -79.7373 2 -79.7669 3 -79.7227 4 -79.7227 5 -93.1285
6 -93.1451 7 -93.1399 8 -93.1558 9 -39.7017 10 -39.6715
11 -39.6587 12 -39.6225 13 -39.7118 14 -39.6675 15 -40.4411
16 -39.7041 17 -39.6765 18 -40.4479
E-fermi : -5.7001 XC(G=0): -2.5837 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3584 2.00000
2 -23.8310 2.00000
3 -23.8200 2.00000
4 -23.2744 2.00000
5 -14.3372 2.00000
6 -13.1855 2.00000
7 -13.0162 2.00000
8 -11.1198 2.00000
9 -10.2868 2.00000
10 -9.6225 2.00000
11 -9.3256 2.00000
12 -9.2390 2.00000
13 -9.1692 2.00000
14 -9.0858 2.00000
15 -8.7619 2.00000
16 -8.6543 2.00000
17 -8.2053 2.00000
18 -7.6139 2.00000
19 -7.5181 2.00000
20 -7.2719 2.00000
21 -7.0882 2.00000
22 -6.8612 2.00000
23 -6.1913 2.00282
24 -6.1578 2.00566
25 -5.8629 1.98707
26 0.1746 0.00000
27 0.3777 0.00000
28 0.5543 0.00000
29 0.5806 0.00000
30 0.7791 0.00000
31 1.3133 0.00000
32 1.3767 0.00000
33 1.5282 0.00000
34 1.5645 0.00000
35 1.8175 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3588 2.00000
2 -23.8315 2.00000
3 -23.8205 2.00000
4 -23.2749 2.00000
5 -14.3374 2.00000
6 -13.1858 2.00000
7 -13.0167 2.00000
8 -11.1204 2.00000
9 -10.2853 2.00000
10 -9.6240 2.00000
11 -9.3254 2.00000
12 -9.2408 2.00000
13 -9.1694 2.00000
14 -9.0865 2.00000
15 -8.7618 2.00000
16 -8.6550 2.00000
17 -8.2059 2.00000
18 -7.6147 2.00000
19 -7.5194 2.00000
20 -7.2725 2.00000
21 -7.0887 2.00000
22 -6.8624 2.00000
23 -6.1928 2.00272
24 -6.1555 2.00592
25 -5.8684 1.99971
26 0.3179 0.00000
27 0.3388 0.00000
28 0.5447 0.00000
29 0.7396 0.00000
30 0.7655 0.00000
31 0.9452 0.00000
32 1.3736 0.00000
33 1.5166 0.00000
34 1.6221 0.00000
35 1.7749 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3588 2.00000
2 -23.8315 2.00000
3 -23.8204 2.00000
4 -23.2748 2.00000
5 -14.3368 2.00000
6 -13.1860 2.00000
7 -13.0181 2.00000
8 -11.1189 2.00000
9 -10.2465 2.00000
10 -9.6270 2.00000
11 -9.4928 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
13.688 -16.772 -0.040 -0.022 0.001 0.050 0.027 -0.001
-16.772 20.580 0.051 0.028 -0.001 -0.064 -0.035 0.001
-0.040 0.051 -10.256 0.010 -0.037 12.670 -0.013 0.050
-0.022 0.028 0.010 -10.258 0.061 -0.013 12.673 -0.082
0.001 -0.001 -0.037 0.061 -10.360 0.050 -0.082 12.808
0.050 -0.064 12.670 -0.013 0.050 -15.572 0.018 -0.067
0.027 -0.035 -0.013 12.673 -0.082 0.018 -15.575 0.110
-0.001 0.001 0.050 -0.082 12.808 -0.067 0.110 -15.758
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.141 0.074 -0.003 0.057 0.030 -0.001
0.578 0.141 0.130 0.070 -0.004 0.026 0.014 -0.001
0.141 0.130 2.263 -0.024 0.074 0.277 -0.014 0.051
0.074 0.070 -0.024 2.290 -0.116 -0.014 0.285 -0.083
-0.003 -0.004 0.074 -0.116 2.483 0.051 -0.083 0.421
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0.030 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.001 -0.001 0.051 -0.083 0.421 0.014 -0.023 0.080
------------------------ 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 241.90376 1289.24248 -439.67723 -82.23529 -85.99902 -688.13677
Hartree 916.87178 1722.56483 418.64596 -59.15886 -53.19771 -447.05446
E(xc) -204.67743 -204.03612 -205.05840 -0.02174 -0.12819 -0.59503
Local -1736.45144 -3567.12966 -571.81522 141.01879 133.83909 1112.19800
n-local 15.04843 13.72019 15.61959 -0.00322 0.06076 0.67119
augment 7.57411 6.97660 8.07110 0.04116 0.13388 0.73555
Kinetic 749.64063 729.09619 764.13349 0.38256 5.33773 22.20667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5571027 -2.0324383 -2.5476545 0.0234057 0.0465454 0.0251548
in kB -4.0969320 -3.2563266 -4.0817944 0.0375001 0.0745739 0.0403024
external PRESSURE = -3.8116843 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.186E+03 0.635E+02 0.353E+02 -.202E+03 -.724E+02 -.433E+00 0.163E+02 0.885E+01 -.301E-03 -.646E-03 0.299E-03
-.162E+03 -.503E+02 0.106E+03 0.171E+03 0.530E+02 -.113E+03 -.941E+01 -.276E+01 0.698E+01 -.642E-04 0.162E-03 -.224E-03
0.917E+02 0.511E+02 -.183E+03 -.906E+02 -.557E+02 0.201E+03 -.111E+01 0.458E+01 -.178E+02 0.232E-03 -.292E-03 0.170E-02
0.115E+03 -.148E+03 0.558E+02 -.130E+03 0.157E+03 -.686E+02 0.157E+02 -.846E+01 0.126E+02 -.626E-03 0.433E-03 0.403E-03
0.110E+03 0.141E+03 -.234E+02 -.113E+03 -.143E+03 0.234E+02 0.267E+01 0.247E+01 -.119E-01 -.872E-03 0.866E-03 0.146E-02
-.166E+03 0.826E+02 0.427E+02 0.170E+03 -.842E+02 -.427E+02 -.309E+01 0.163E+01 -.368E-01 0.853E-03 -.963E-03 -.458E-04
0.104E+03 -.938E+02 -.133E+03 -.105E+03 0.958E+02 0.135E+03 0.958E+00 -.206E+01 -.207E+01 0.721E-04 -.112E-02 0.578E-03
-.686E+02 -.153E+03 0.769E+02 0.701E+02 0.156E+03 -.778E+02 -.160E+01 -.302E+01 0.907E+00 -.685E-03 0.152E-02 0.345E-04
0.876E+01 0.391E+02 -.344E+02 -.871E+01 -.416E+02 0.366E+02 -.255E-01 0.241E+01 -.218E+01 -.803E-04 -.128E-03 0.172E-03
0.443E+02 0.178E+02 0.275E+02 -.468E+02 -.181E+02 -.297E+02 0.240E+01 0.277E+00 0.210E+01 -.150E-03 -.181E-04 0.108E-04
-.289E+02 0.226E+02 0.419E+02 0.300E+02 -.239E+02 -.447E+02 -.114E+01 0.116E+01 0.276E+01 0.160E-03 -.177E-03 -.297E-03
-.443E+02 0.128E+02 -.286E+02 0.464E+02 -.131E+02 0.310E+02 -.210E+01 0.328E+00 -.236E+01 0.171E-03 -.306E-04 0.218E-03
0.499E+02 -.166E+02 -.129E+02 -.530E+02 0.173E+02 0.130E+02 0.313E+01 -.645E+00 -.581E-01 -.814E-04 -.257E-04 0.181E-03
-.995E+01 -.253E+02 -.484E+02 0.115E+02 0.266E+02 0.509E+02 -.152E+01 -.128E+01 -.248E+01 0.183E-04 0.550E-04 0.160E-03
0.262E+01 -.140E+02 0.174E+02 -.941E+00 0.180E+02 -.200E+02 -.168E+01 -.393E+01 0.266E+01 0.148E-03 0.406E-04 0.103E-04
0.120E+01 -.267E+02 0.479E+02 -.180E+01 0.279E+02 -.509E+02 0.594E+00 -.117E+01 0.295E+01 -.133E-04 0.223E-03 -.227E-03
-.344E+02 -.376E+02 -.160E+02 0.363E+02 0.397E+02 0.178E+02 -.187E+01 -.197E+01 -.168E+01 -.476E-04 0.248E-03 0.884E-04
0.184E+02 0.560E+01 -.778E+01 -.201E+02 -.957E+01 0.104E+02 0.170E+01 0.397E+01 -.264E+01 0.109E-03 -.539E-04 0.128E-03
-----------------------------------------------------------------------------------------------
-.316E+01 -.780E+01 -.849E+01 0.355E-14 -.568E-13 0.124E-13 0.315E+01 0.778E+01 0.849E+01 -.116E-02 0.962E-04 0.465E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74511 2.12111 4.93828 -0.080764 -0.063007 -0.005870
5.80792 4.52920 4.30867 0.066076 -0.078993 -0.051851
3.18314 3.54522 6.63667 0.019492 0.028090 0.049492
3.59037 5.78906 5.18741 0.137598 0.069127 -0.169753
3.34623 2.14249 5.79798 -0.022425 0.069954 0.017338
6.10654 2.93538 4.53427 0.181674 0.035911 -0.052205
2.96353 5.17154 6.57339 -0.069426 -0.023631 0.136620
5.04777 5.96846 4.42905 -0.180552 0.079190 0.044554
3.36052 1.04562 6.78985 0.031621 -0.081783 0.046907
2.23209 2.01386 4.82927 -0.110260 -0.047193 -0.067682
6.63354 2.39156 3.25509 -0.051322 -0.046940 0.021255
7.09077 2.78515 5.63869 0.048056 0.023640 0.022507
1.50745 5.47447 6.59727 0.025667 0.008923 -0.038111
3.67423 5.76929 7.73551 -0.009847 -0.017795 0.049011
3.18556 9.12205 4.68930 0.002408 0.010988 -0.021975
4.77632 6.50400 3.07252 -0.012208 -0.020863 -0.028805
5.91461 6.88277 5.21405 0.028249 0.056052 0.062641
2.93516 8.53395 5.08330 -0.004037 -0.001669 -0.014073
-----------------------------------------------------------------------------------
total drift: -0.017419 -0.018493 0.008079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3381728649 eV
energy without entropy= -91.3527233126 energy(sigma->0) = -91.34302301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.219
2 1.232 2.989 0.004 4.225
3 1.236 2.976 0.005 4.217
4 1.238 2.968 0.005 4.212
5 0.674 0.960 0.309 1.942
6 0.671 0.958 0.313 1.942
7 0.673 0.960 0.308 1.941
8 0.673 0.958 0.308 1.938
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.76 1.26 26.18
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 148.740
User time (sec): 147.996
System time (sec): 0.744
Elapsed time (sec): 148.935
Maximum memory used (kb): 887120.
Average memory used (kb): N/A
Minor page faults: 167944
Major page faults: 0
Voluntary context switches: 1921