./iterations/neb0_image08_iter208_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 06:11:56
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 0.227 0.493- 5 1.64 6 1.64
2 0.592 0.457 0.415- 6 1.64 8 1.64
3 0.313 0.349 0.678- 7 1.65 5 1.65
4 0.376 0.569 0.536- 7 1.65 8 1.65
5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.513 0.597 0.449- 16 1.49 17 1.50 2 1.64 4 1.65
9 0.332 0.097 0.661- 5 1.49
10 0.218 0.219 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.709 0.288 0.564- 6 1.49
13 0.157 0.552 0.661- 7 1.49
14 0.365 0.568 0.793- 7 1.49
15 0.312 0.903 0.473- 18 0.75
16 0.471 0.657 0.319- 8 1.49
17 0.603 0.686 0.528- 8 1.50
18 0.271 0.843 0.456- 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)
0.471424340 0.226642690 0.493205580
0.592023530 0.457058280 0.415039970
0.313252700 0.348572760 0.677705770
0.375896910 0.568854930 0.536372820
0.330174280 0.219446230 0.576590350
0.613142020 0.297982790 0.450596830
0.300119470 0.512632970 0.671165670
0.512526810 0.596943050 0.449079750
0.331525650 0.096731520 0.660537990
0.218494240 0.218915070 0.477614460
0.663565440 0.230532010 0.328099840
0.709229440 0.287817060 0.564069690
0.156965240 0.551884710 0.660504130
0.364925620 0.568455620 0.793014010
0.312038970 0.903310820 0.473413130
0.471138560 0.657339540 0.319387780
0.602714970 0.686304900 0.528195370
0.270928070 0.843092900 0.456464590
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)
0.47142434 0.22664269 0.49320558
0.59202353 0.45705828 0.41503997
0.31325270 0.34857276 0.67770577
0.37589691 0.56885493 0.53637282
0.33017428 0.21944623 0.57659035
0.61314202 0.29798279 0.45059683
0.30011947 0.51263297 0.67116567
0.51252681 0.59694305 0.44907975
0.33152565 0.09673152 0.66053799
0.21849424 0.21891507 0.47761446
0.66356544 0.23053201 0.32809984
0.70922944 0.28781706 0.56406969
0.15696524 0.55188471 0.66050413
0.36492562 0.56845562 0.79301401
0.31203897 0.90331082 0.47341313
0.47113856 0.65733954 0.31938778
0.60271497 0.68630490 0.52819537
0.27092807 0.84309290 0.45646459
position of ions in cartesian coordinates (Angst):
4.71424340 2.26642690 4.93205580
5.92023530 4.57058280 4.15039970
3.13252700 3.48572760 6.77705770
3.75896910 5.68854930 5.36372820
3.30174280 2.19446230 5.76590350
6.13142020 2.97982790 4.50596830
3.00119470 5.12632970 6.71165670
5.12526810 5.96943050 4.49079750
3.31525650 0.96731520 6.60537990
2.18494240 2.18915070 4.77614460
6.63565440 2.30532010 3.28099840
7.09229440 2.87817060 5.64069690
1.56965240 5.51884710 6.60504130
3.64925620 5.68455620 7.93014010
3.12038970 9.03310820 4.73413130
4.71138560 6.57339540 3.19387780
6.02714970 6.86304900 5.28195370
2.70928070 8.43092900 4.56464590
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1343
Maximum index for augmentation-charges 4056 (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) : 0.3733424E+03 (-0.1427784E+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 = 1066.09819613
-Hartree energ DENC = -2858.16212809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02005658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00789014
eigenvalues EBANDS = -267.34647472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.34235803 eV
energy without entropy = 373.33446789 energy(sigma->0) = 373.33972799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3698503E+03 (-0.3574594E+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 = 1066.09819613
-Hartree energ DENC = -2858.16212809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02005658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00227671
eigenvalues EBANDS = -637.19116813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49205120 eV
energy without entropy = 3.48977448 energy(sigma->0) = 3.49129229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1001274E+03 (-0.9981841E+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 = 1066.09819613
-Hartree energ DENC = -2858.16212809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02005658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01465900
eigenvalues EBANDS = -737.33093926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63533766 eV
energy without entropy = -96.64999666 energy(sigma->0) = -96.64022399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4598445E+01 (-0.4584855E+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 = 1066.09819613
-Hartree energ DENC = -2858.16212809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02005658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01718562
eigenvalues EBANDS = -741.93191127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23378303 eV
energy without entropy = -101.25096866 energy(sigma->0) = -101.23951158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9019085E-01 (-0.9013384E-01)
number of electron 49.9999941 magnetization
augmentation part 2.7029047 magnetization
Broyden mixing:
rms(total) = 0.22657E+01 rms(broyden)= 0.22648E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -2858.16212809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02005658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01686804
eigenvalues EBANDS = -742.02178453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32397388 eV
energy without entropy = -101.34084192 energy(sigma->0) = -101.32959656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8674809E+01 (-0.3105335E+01)
number of electron 49.9999953 magnetization
augmentation part 2.1334979 magnetization
Broyden mixing:
rms(total) = 0.11849E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.13171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -2960.16154221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86029225
PAW double counting = 3148.79655783 -3087.18693293
entropy T*S EENTRO = 0.01934476
eigenvalues EBANDS = -636.71023237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64916534 eV
energy without entropy = -92.66851010 energy(sigma->0) = -92.65561359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8590863E+00 (-0.1729324E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0478815 magnetization
Broyden mixing:
rms(total) = 0.47869E+00 rms(broyden)= 0.47863E+00
rms(prec ) = 0.58220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1161 1.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -2986.42482761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03254420
PAW double counting = 4847.89825754 -4786.41213423
entropy T*S EENTRO = 0.01654075
eigenvalues EBANDS = -611.63380706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79007908 eV
energy without entropy = -91.80661983 energy(sigma->0) = -91.79559266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3744035E+00 (-0.5377468E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0661481 magnetization
Broyden mixing:
rms(total) = 0.16210E+00 rms(broyden)= 0.16209E+00
rms(prec ) = 0.22065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1945 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3001.98507908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33579613
PAW double counting = 5610.90796682 -5549.43316389
entropy T*S EENTRO = 0.01450842
eigenvalues EBANDS = -596.98905128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41567555 eV
energy without entropy = -91.43018398 energy(sigma->0) = -91.42051170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8043738E-01 (-0.1322682E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0687477 magnetization
Broyden mixing:
rms(total) = 0.41906E-01 rms(broyden)= 0.41885E-01
rms(prec ) = 0.84167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
2.4405 1.0986 1.0986 1.6922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3017.61283386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33584501
PAW double counting = 5907.41641987 -5845.99343939
entropy T*S EENTRO = 0.01435743
eigenvalues EBANDS = -582.22893456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33523817 eV
energy without entropy = -91.34959560 energy(sigma->0) = -91.34002398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7862167E-02 (-0.4551628E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0578536 magnetization
Broyden mixing:
rms(total) = 0.30421E-01 rms(broyden)= 0.30408E-01
rms(prec ) = 0.52615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
2.5087 2.5087 0.9567 1.1724 1.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3027.50425073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72733808
PAW double counting = 5919.53192115 -5858.12456526
entropy T*S EENTRO = 0.01475615
eigenvalues EBANDS = -572.70592273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32737600 eV
energy without entropy = -91.34213216 energy(sigma->0) = -91.33229472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4916703E-02 (-0.1458567E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0658929 magnetization
Broyden mixing:
rms(total) = 0.15426E-01 rms(broyden)= 0.15417E-01
rms(prec ) = 0.29886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
2.8154 1.9653 1.9653 0.9458 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3028.53911742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62296830
PAW double counting = 5836.32673758 -5774.86982830
entropy T*S EENTRO = 0.01472727
eigenvalues EBANDS = -571.62112747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33229271 eV
energy without entropy = -91.34701997 energy(sigma->0) = -91.33720180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2745974E-02 (-0.2806472E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0657042 magnetization
Broyden mixing:
rms(total) = 0.10747E-01 rms(broyden)= 0.10747E-01
rms(prec ) = 0.18878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7931
3.6485 2.4814 2.1437 1.1625 1.1625 0.9393 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3031.49762426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73002332
PAW double counting = 5858.82424105 -5797.36756283
entropy T*S EENTRO = 0.01472454
eigenvalues EBANDS = -568.77218783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33503868 eV
energy without entropy = -91.34976322 energy(sigma->0) = -91.33994686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3571256E-02 (-0.2211896E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0624068 magnetization
Broyden mixing:
rms(total) = 0.49478E-02 rms(broyden)= 0.49426E-02
rms(prec ) = 0.91042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
4.0658 2.4019 2.3057 1.4366 0.9539 1.0887 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3033.31367049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75695366
PAW double counting = 5861.61310897 -5800.15916048
entropy T*S EENTRO = 0.01479276
eigenvalues EBANDS = -566.98398168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33860994 eV
energy without entropy = -91.35340270 energy(sigma->0) = -91.34354086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3441900E-02 (-0.9658088E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0641290 magnetization
Broyden mixing:
rms(total) = 0.36044E-02 rms(broyden)= 0.36017E-02
rms(prec ) = 0.57510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
5.5924 2.6877 2.3378 1.6733 1.0800 1.0800 0.9214 1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3033.53794614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74159331
PAW double counting = 5860.39185609 -5798.93502983
entropy T*S EENTRO = 0.01483388
eigenvalues EBANDS = -566.75070648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34205184 eV
energy without entropy = -91.35688572 energy(sigma->0) = -91.34699646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1045112E-02 (-0.2342389E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0631558 magnetization
Broyden mixing:
rms(total) = 0.26694E-02 rms(broyden)= 0.26685E-02
rms(prec ) = 0.40753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8713
5.8101 2.7181 2.2001 1.9058 1.1365 1.1365 0.9476 0.9476 0.9553 0.9553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3033.83355894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75155390
PAW double counting = 5864.52832895 -5803.07495163
entropy T*S EENTRO = 0.01483624
eigenvalues EBANDS = -566.46265279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34309695 eV
energy without entropy = -91.35793319 energy(sigma->0) = -91.34804236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.8533478E-03 (-0.1660451E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0634348 magnetization
Broyden mixing:
rms(total) = 0.10637E-02 rms(broyden)= 0.10614E-02
rms(prec ) = 0.21517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9951
6.7787 3.1653 2.5333 1.9814 1.1656 1.1656 1.2493 0.9481 0.9481 1.0053
1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3033.75391968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74345453
PAW double counting = 5860.71858962 -5799.26326340
entropy T*S EENTRO = 0.01480891
eigenvalues EBANDS = -566.53696760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34395030 eV
energy without entropy = -91.35875920 energy(sigma->0) = -91.34888660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.7487523E-03 (-0.7368006E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0634199 magnetization
Broyden mixing:
rms(total) = 0.14148E-02 rms(broyden)= 0.14147E-02
rms(prec ) = 0.18616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9864
6.9624 3.4580 2.5636 2.1071 1.7404 0.9683 0.9683 1.1427 1.1427 0.9383
0.9383 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3033.76500402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74304501
PAW double counting = 5861.03789156 -5799.58279571
entropy T*S EENTRO = 0.01480803
eigenvalues EBANDS = -566.52599125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34469905 eV
energy without entropy = -91.35950708 energy(sigma->0) = -91.34963506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2156587E-03 (-0.2033505E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0634705 magnetization
Broyden mixing:
rms(total) = 0.81665E-03 rms(broyden)= 0.81651E-03
rms(prec ) = 0.10623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1046
7.4175 4.2701 2.6278 2.6278 1.8110 1.0513 1.0513 1.1676 1.1676 1.2953
0.9819 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3033.72738594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74113846
PAW double counting = 5859.84404242 -5798.38854386
entropy T*S EENTRO = 0.01481647
eigenvalues EBANDS = -566.56232958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34491471 eV
energy without entropy = -91.35973118 energy(sigma->0) = -91.34985353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1294856E-03 (-0.3970993E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0632761 magnetization
Broyden mixing:
rms(total) = 0.73446E-03 rms(broyden)= 0.73365E-03
rms(prec ) = 0.93739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0430
7.5485 4.3818 2.5597 2.5597 1.6832 1.6832 1.0859 1.0859 1.1601 1.1601
0.9839 0.9839 0.9324 0.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3033.72233690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74135763
PAW double counting = 5860.19015846 -5798.73504855
entropy T*S EENTRO = 0.01482667
eigenvalues EBANDS = -566.56734883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34504419 eV
energy without entropy = -91.35987086 energy(sigma->0) = -91.34998642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1139600E-04 (-0.4051607E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0633017 magnetization
Broyden mixing:
rms(total) = 0.33378E-03 rms(broyden)= 0.33374E-03
rms(prec ) = 0.42154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9949
7.7049 4.5243 2.5994 2.5994 1.8448 1.1300 1.1300 1.3930 1.1418 1.1418
0.9942 0.9942 0.9325 0.9325 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3033.72789037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74170783
PAW double counting = 5860.42353636 -5798.96841782
entropy T*S EENTRO = 0.01481881
eigenvalues EBANDS = -566.56215773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34505559 eV
energy without entropy = -91.35987440 energy(sigma->0) = -91.34999519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.9126135E-05 (-0.4976621E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0633017 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.09819613
-Hartree energ DENC = -3033.73015358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74185543
PAW double counting = 5860.39659717 -5798.94150830
entropy T*S EENTRO = 0.01481740
eigenvalues EBANDS = -566.56002016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34506471 eV
energy without entropy = -91.35988211 energy(sigma->0) = -91.35000385
--------------------------------------------------------------------------------------------------------
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 -79.7178 2 -79.6965 3 -79.7070 4 -79.7364 5 -93.1630
6 -93.1545 7 -93.1834 8 -93.1714 9 -39.7020 10 -39.6474
11 -39.6754 12 -39.6381 13 -39.7158 14 -39.7254 15 -40.4648
16 -39.6524 17 -39.6538 18 -40.4637
E-fermi : -5.7014 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3088 2.00000
2 -23.7905 2.00000
3 -23.7690 2.00000
4 -23.2359 2.00000
5 -14.3016 2.00000
6 -13.1488 2.00000
7 -12.9986 2.00000
8 -11.0879 2.00000
9 -10.2555 2.00000
10 -9.5950 2.00000
11 -9.3466 2.00000
12 -9.1903 2.00000
13 -9.1570 2.00000
14 -9.0712 2.00000
15 -8.7612 2.00000
16 -8.5881 2.00000
17 -8.1511 2.00000
18 -7.6360 2.00000
19 -7.5547 2.00000
20 -7.2222 2.00000
21 -7.0258 2.00000
22 -6.8678 2.00000
23 -6.1811 2.00360
24 -6.1562 2.00599
25 -5.8644 1.98753
26 0.1671 0.00000
27 0.4034 0.00000
28 0.5227 0.00000
29 0.5570 0.00000
30 0.7141 0.00000
31 1.3012 0.00000
32 1.3830 0.00000
33 1.4940 0.00000
34 1.6158 0.00000
35 1.6633 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3093 2.00000
2 -23.7910 2.00000
3 -23.7694 2.00000
4 -23.2364 2.00000
5 -14.3018 2.00000
6 -13.1492 2.00000
7 -12.9988 2.00000
8 -11.0885 2.00000
9 -10.2537 2.00000
10 -9.5972 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.770 20.579 0.039 0.026 0.000 -0.050 -0.032 -0.000
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-0.000 0.000 -0.038 0.061 -10.361 0.050 -0.082 12.810
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 246.82201 1165.30926 -346.03512 -22.57703 -42.69727 -723.59919
Hartree 916.70237 1629.04174 487.98515 -24.72396 -33.23312 -470.51282
E(xc) -204.38516 -203.91495 -204.78510 0.10542 0.00113 -0.60433
Local -1739.05397 -3352.84892 -733.40773 51.08582 76.04758 1170.97034
n-local 14.32152 13.94791 15.23400 -0.78099 0.20543 0.86947
augment 7.57590 7.04529 8.01573 -0.00465 -0.01053 0.76937
Kinetic 746.94184 730.94271 761.86497 -3.16221 -0.41775 22.06846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5424255 -2.9439074 -3.5950526 -0.0576060 -0.1045283 -0.0387051
in kB -5.6755939 -4.7166617 -5.7599118 -0.0922950 -0.1674729 -0.0620125
external PRESSURE = -5.3840558 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.175E+03 0.634E+02 0.294E+02 -.188E+03 -.716E+02 0.101E+00 0.127E+02 0.819E+01 -.488E-04 -.632E-03 -.816E-04
-.161E+03 -.529E+02 0.134E+03 0.172E+03 0.566E+02 -.148E+03 -.113E+02 -.367E+01 0.139E+02 -.151E-03 0.328E-04 -.173E-03
0.956E+02 0.630E+02 -.193E+03 -.960E+02 -.699E+02 0.213E+03 0.457E+00 0.694E+01 -.207E+02 0.161E-03 -.217E-03 0.298E-03
0.907E+02 -.146E+03 0.286E+02 -.103E+03 0.152E+03 -.380E+02 0.121E+02 -.569E+01 0.946E+01 -.699E-05 0.379E-03 0.483E-04
0.112E+03 0.141E+03 -.854E+01 -.115E+03 -.144E+03 0.821E+01 0.254E+01 0.237E+01 0.312E+00 -.719E-04 -.233E-03 0.165E-03
-.162E+03 0.900E+02 0.368E+02 0.165E+03 -.915E+02 -.367E+02 -.328E+01 0.145E+01 -.441E-01 -.123E-04 0.166E-03 -.135E-03
0.101E+03 -.987E+02 -.133E+03 -.102E+03 0.101E+03 0.135E+03 0.143E+01 -.179E+01 -.219E+01 0.282E-03 0.402E-03 -.215E-03
-.641E+02 -.158E+03 0.666E+02 0.651E+02 0.161E+03 -.676E+02 -.103E+01 -.305E+01 0.947E+00 -.437E-03 -.786E-04 0.250E-03
0.912E+01 0.419E+02 -.286E+02 -.910E+01 -.445E+02 0.304E+02 -.327E-01 0.264E+01 -.181E+01 -.579E-05 -.121E-03 0.307E-04
0.440E+02 0.151E+02 0.291E+02 -.463E+02 -.151E+02 -.312E+02 0.235E+01 0.159E-01 0.209E+01 -.195E-04 -.355E-04 0.489E-05
-.280E+02 0.264E+02 0.399E+02 0.290E+02 -.279E+02 -.426E+02 -.108E+01 0.145E+01 0.265E+01 0.193E-04 -.865E-04 -.121E-03
-.434E+02 0.124E+02 -.295E+02 0.455E+02 -.127E+02 0.319E+02 -.204E+01 0.209E+00 -.240E+01 0.191E-04 0.128E-04 0.834E-04
0.494E+02 -.193E+02 -.974E+01 -.524E+02 0.202E+02 0.953E+01 0.306E+01 -.845E+00 0.236E+00 -.246E-04 0.414E-04 0.920E-04
-.858E+01 -.243E+02 -.482E+02 0.994E+01 0.255E+02 0.508E+02 -.138E+01 -.119E+01 -.260E+01 0.272E-04 0.933E-04 0.636E-04
-.169E+01 -.158E+02 0.166E+01 0.452E+01 0.199E+02 -.501E+00 -.278E+01 -.407E+01 -.115E+01 0.108E-03 0.105E-04 0.556E-04
0.542E+01 -.289E+02 0.456E+02 -.628E+01 0.302E+02 -.483E+02 0.891E+00 -.128E+01 0.278E+01 0.110E-04 0.820E-04 -.536E-04
-.342E+02 -.372E+02 -.168E+02 0.361E+02 0.390E+02 0.184E+02 -.188E+01 -.187E+01 -.165E+01 -.959E-04 0.561E-04 0.247E-04
0.238E+02 0.705E+01 0.120E+02 -.267E+02 -.112E+02 -.132E+02 0.280E+01 0.409E+01 0.115E+01 0.111E-03 0.309E-05 0.482E-04
-----------------------------------------------------------------------------------------------
-.970E+00 -.835E+01 -.925E+01 0.000E+00 -.115E-12 -.124E-13 0.966E+00 0.836E+01 0.926E+01 -.136E-03 -.125E-03 0.384E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71424 2.26643 4.93206 0.039878 0.013903 -0.007910
5.92024 4.57058 4.15040 -0.082088 0.028811 0.065417
3.13253 3.48573 6.77706 -0.001367 -0.005218 -0.004736
3.75897 5.68855 5.36373 0.025323 0.014578 -0.004207
3.30174 2.19446 5.76590 0.006543 0.015267 -0.013896
6.13142 2.97983 4.50597 -0.035573 0.004827 -0.000334
3.00119 5.12633 6.71166 0.059585 0.029224 -0.106607
5.12527 5.96943 4.49080 -0.008433 0.027750 -0.005674
3.31526 0.96732 6.60538 -0.014044 0.038064 -0.007064
2.18494 2.18915 4.77614 0.037862 -0.022253 0.037761
6.63565 2.30532 3.28100 -0.013421 0.002479 0.039108
7.09229 2.87817 5.64070 -0.004858 -0.034432 -0.006434
1.56965 5.51885 6.60504 0.024819 -0.026278 0.020284
3.64926 5.68456 7.93014 -0.021508 -0.024850 -0.003914
3.12039 9.03311 4.73413 0.045204 0.073298 0.016305
4.71139 6.57340 3.19388 0.036681 0.004428 0.089341
6.02715 6.86305 5.28195 -0.044570 -0.069017 -0.081691
2.70928 8.43093 4.56465 -0.050033 -0.070580 -0.025748
-----------------------------------------------------------------------------------
total drift: -0.003578 0.017837 0.004769
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3450647149 eV
energy without entropy= -91.3598821106 energy(sigma->0) = -91.35000385
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.217
2 1.235 2.974 0.005 4.215
3 1.238 2.967 0.005 4.210
4 1.234 2.976 0.005 4.215
5 0.672 0.953 0.304 1.929
6 0.671 0.953 0.307 1.930
7 0.673 0.954 0.303 1.930
8 0.671 0.950 0.304 1.925
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 154.850
User time (sec): 154.094
System time (sec): 0.756
Elapsed time (sec): 154.968
Maximum memory used (kb): 884692.
Average memory used (kb): N/A
Minor page faults: 137718
Major page faults: 0
Voluntary context switches: 2333