./iterations/neb0_image08_iter220_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 06:45:54
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 0.472 0.226 0.493- 5 1.64 6 1.64
2 0.591 0.457 0.416- 6 1.64 8 1.64
3 0.314 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.570 0.535- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.097 0.661- 5 1.48
10 0.219 0.217 0.478- 5 1.49
11 0.663 0.230 0.329- 6 1.48
12 0.710 0.287 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.568 0.792- 7 1.49
15 0.313 0.906 0.472- 18 0.76
16 0.472 0.656 0.319- 8 1.48
17 0.601 0.686 0.528- 8 1.49
18 0.271 0.844 0.461- 15 0.76
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)
0.471695330 0.225652250 0.493108780
0.591365650 0.456854980 0.416438720
0.313619070 0.349003030 0.676908410
0.375106130 0.570200880 0.534899480
0.330706460 0.219288280 0.576581170
0.613125530 0.297853950 0.450864390
0.300481600 0.513035980 0.669718460
0.511878050 0.597084040 0.448701310
0.331610020 0.097291920 0.661060780
0.219027400 0.217199730 0.478233370
0.663164780 0.230293150 0.328504800
0.709661570 0.286608270 0.564066200
0.157314640 0.551984580 0.659990930
0.364973170 0.568402500 0.791995200
0.312660050 0.905807380 0.472151100
0.471703980 0.656066070 0.318985080
0.600999010 0.686082100 0.527679410
0.270993820 0.843808770 0.461170160
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)
0.47169533 0.22565225 0.49310878
0.59136565 0.45685498 0.41643872
0.31361907 0.34900303 0.67690841
0.37510613 0.57020088 0.53489948
0.33070646 0.21928828 0.57658117
0.61312553 0.29785395 0.45086439
0.30048160 0.51303598 0.66971846
0.51187805 0.59708404 0.44870131
0.33161002 0.09729192 0.66106078
0.21902740 0.21719973 0.47823337
0.66316478 0.23029315 0.32850480
0.70966157 0.28660827 0.56406620
0.15731464 0.55198458 0.65999093
0.36497317 0.56840250 0.79199520
0.31266005 0.90580738 0.47215110
0.47170398 0.65606607 0.31898508
0.60099901 0.68608210 0.52767941
0.27099382 0.84380877 0.46117016
position of ions in cartesian coordinates (Angst):
4.71695330 2.25652250 4.93108780
5.91365650 4.56854980 4.16438720
3.13619070 3.49003030 6.76908410
3.75106130 5.70200880 5.34899480
3.30706460 2.19288280 5.76581170
6.13125530 2.97853950 4.50864390
3.00481600 5.13035980 6.69718460
5.11878050 5.97084040 4.48701310
3.31610020 0.97291920 6.61060780
2.19027400 2.17199730 4.78233370
6.63164780 2.30293150 3.28504800
7.09661570 2.86608270 5.64066200
1.57314640 5.51984580 6.59990930
3.64973170 5.68402500 7.91995200
3.12660050 9.05807380 4.72151100
4.71703980 6.56066070 3.18985080
6.00999010 6.86082100 5.27679410
2.70993820 8.43808770 4.61170160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4057 (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) : 0.3739596E+03 (-0.1428182E+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 = 1070.56161132
-Hartree energ DENC = -2861.77113471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06771781
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00750498
eigenvalues EBANDS = -267.63088974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.95962765 eV
energy without entropy = 373.95212267 energy(sigma->0) = 373.95712599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3713030E+03 (-0.3595996E+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 = 1070.56161132
-Hartree energ DENC = -2861.77113471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06771781
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00700877
eigenvalues EBANDS = -638.93343808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.65658310 eV
energy without entropy = 2.64957433 energy(sigma->0) = 2.65424684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9933406E+02 (-0.9903155E+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 = 1070.56161132
-Hartree energ DENC = -2861.77113471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06771781
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440970
eigenvalues EBANDS = -738.27489452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67747241 eV
energy without entropy = -96.69188211 energy(sigma->0) = -96.68227564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4574227E+01 (-0.4562088E+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 = 1070.56161132
-Hartree energ DENC = -2861.77113471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06771781
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01775529
eigenvalues EBANDS = -742.85246741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25169972 eV
energy without entropy = -101.26945500 energy(sigma->0) = -101.25761815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9057220E-01 (-0.9052083E-01)
number of electron 49.9999916 magnetization
augmentation part 2.7026040 magnetization
Broyden mixing:
rms(total) = 0.22719E+01 rms(broyden)= 0.22710E+01
rms(prec ) = 0.27750E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -2861.77113471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06771781
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01743939
eigenvalues EBANDS = -742.94272372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34227192 eV
energy without entropy = -101.35971131 energy(sigma->0) = -101.34808505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8683742E+01 (-0.3094306E+01)
number of electron 49.9999932 magnetization
augmentation part 2.1340637 magnetization
Broyden mixing:
rms(total) = 0.11887E+01 rms(broyden)= 0.11884E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -2963.76807742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91359821
PAW double counting = 3159.44227383 -3097.83843529
entropy T*S EENTRO = 0.01964146
eigenvalues EBANDS = -637.62429302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65852971 eV
energy without entropy = -92.67817117 energy(sigma->0) = -92.66507686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8667556E+00 (-0.1724041E+00)
number of electron 49.9999934 magnetization
augmentation part 2.0482274 magnetization
Broyden mixing:
rms(total) = 0.47969E+00 rms(broyden)= 0.47963E+00
rms(prec ) = 0.58296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.1156 1.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -2990.22187587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10221223
PAW double counting = 4878.14949054 -4816.67398124
entropy T*S EENTRO = 0.01670804
eigenvalues EBANDS = -612.36109029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79177407 eV
energy without entropy = -91.80848211 energy(sigma->0) = -91.79734342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3751438E+00 (-0.5460377E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0669075 magnetization
Broyden mixing:
rms(total) = 0.16112E+00 rms(broyden)= 0.16111E+00
rms(prec ) = 0.21949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1909 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3005.81333629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41080944
PAW double counting = 5655.05883714 -5593.59607707
entropy T*S EENTRO = 0.01464647
eigenvalues EBANDS = -597.68827243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41663024 eV
energy without entropy = -91.43127670 energy(sigma->0) = -91.42151239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7949208E-01 (-0.1307516E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0692092 magnetization
Broyden mixing:
rms(total) = 0.41872E-01 rms(broyden)= 0.41852E-01
rms(prec ) = 0.84100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
2.4396 1.0984 1.0984 1.6751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3021.38478175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40702562
PAW double counting = 5951.93335239 -5890.52360831
entropy T*S EENTRO = 0.01452236
eigenvalues EBANDS = -582.98041097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33713815 eV
energy without entropy = -91.35166052 energy(sigma->0) = -91.34197894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7953615E-02 (-0.4432119E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0586496 magnetization
Broyden mixing:
rms(total) = 0.30039E-01 rms(broyden)= 0.30028E-01
rms(prec ) = 0.52340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.4981 2.4981 0.9529 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3031.22080213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79752240
PAW double counting = 5966.62796370 -5905.23318074
entropy T*S EENTRO = 0.01491376
eigenvalues EBANDS = -573.51236404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32918454 eV
energy without entropy = -91.34409830 energy(sigma->0) = -91.33415579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4834521E-02 (-0.1323454E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0661436 magnetization
Broyden mixing:
rms(total) = 0.14547E-01 rms(broyden)= 0.14538E-01
rms(prec ) = 0.29330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6790
2.8506 1.9899 1.9899 0.9417 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3032.35114689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69877764
PAW double counting = 5884.22395981 -5822.78125924
entropy T*S EENTRO = 0.01488700
eigenvalues EBANDS = -572.33599989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33401906 eV
energy without entropy = -91.34890605 energy(sigma->0) = -91.33898139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2967710E-02 (-0.2740899E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0663812 magnetization
Broyden mixing:
rms(total) = 0.11071E-01 rms(broyden)= 0.11070E-01
rms(prec ) = 0.18890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
3.7136 2.5033 2.1586 1.1657 1.1657 0.9370 1.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3035.34431274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80167223
PAW double counting = 5904.60573079 -5843.16124776
entropy T*S EENTRO = 0.01489301
eigenvalues EBANDS = -569.45048482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33698677 eV
energy without entropy = -91.35187978 energy(sigma->0) = -91.34195111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3718870E-02 (-0.2398043E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0626968 magnetization
Broyden mixing:
rms(total) = 0.52410E-02 rms(broyden)= 0.52353E-02
rms(prec ) = 0.91215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
4.3829 2.5259 2.2028 1.5500 0.9647 1.0202 1.1515 1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3037.19067293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83139653
PAW double counting = 5909.94859195 -5848.50836773
entropy T*S EENTRO = 0.01497138
eigenvalues EBANDS = -567.63338735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34070564 eV
energy without entropy = -91.35567702 energy(sigma->0) = -91.34569610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3225507E-02 (-0.7788218E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0642173 magnetization
Broyden mixing:
rms(total) = 0.25810E-02 rms(broyden)= 0.25786E-02
rms(prec ) = 0.46953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
5.7384 2.7245 2.3169 1.7373 1.0976 1.0976 0.9295 1.0271 1.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3037.39406614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81558974
PAW double counting = 5907.50790212 -5846.06456545
entropy T*S EENTRO = 0.01498634
eigenvalues EBANDS = -567.42054027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34393114 eV
energy without entropy = -91.35891748 energy(sigma->0) = -91.34892659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1206073E-02 (-0.1407770E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0637427 magnetization
Broyden mixing:
rms(total) = 0.20315E-02 rms(broyden)= 0.20311E-02
rms(prec ) = 0.33522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
5.9549 2.7362 2.1132 2.0131 0.9450 0.9450 1.1403 1.1403 1.1229 1.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3037.61176955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82190409
PAW double counting = 5910.11140547 -5848.67049906
entropy T*S EENTRO = 0.01499045
eigenvalues EBANDS = -567.20793114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34513722 eV
energy without entropy = -91.36012767 energy(sigma->0) = -91.35013404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1104095E-02 (-0.1779261E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0640431 magnetization
Broyden mixing:
rms(total) = 0.13074E-02 rms(broyden)= 0.13059E-02
rms(prec ) = 0.20824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0083
6.7923 3.2147 2.5555 2.0249 1.2332 1.1681 1.1681 0.9239 0.9239 1.0432
1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3037.52981114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81403919
PAW double counting = 5906.23300018 -5844.79041475
entropy T*S EENTRO = 0.01496944
eigenvalues EBANDS = -567.28478674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34624131 eV
energy without entropy = -91.36121075 energy(sigma->0) = -91.35123113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3855162E-03 (-0.3242608E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0640654 magnetization
Broyden mixing:
rms(total) = 0.12094E-02 rms(broyden)= 0.12093E-02
rms(prec ) = 0.16244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0422
7.1520 3.5875 2.5975 2.1254 1.8292 1.0644 1.0644 1.1453 1.1453 0.9489
0.9489 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3037.54833690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81437524
PAW double counting = 5907.14268236 -5845.70037045
entropy T*S EENTRO = 0.01497305
eigenvalues EBANDS = -567.26671264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34662683 eV
energy without entropy = -91.36159988 energy(sigma->0) = -91.35161785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2108719E-03 (-0.3953595E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0639927 magnetization
Broyden mixing:
rms(total) = 0.55755E-03 rms(broyden)= 0.55673E-03
rms(prec ) = 0.73416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0921
7.4024 4.2730 2.5830 2.5830 1.7995 1.0671 1.0671 1.1566 1.1566 1.2515
0.9486 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3037.52217587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81353983
PAW double counting = 5906.46272879 -5845.02028142
entropy T*S EENTRO = 0.01498297
eigenvalues EBANDS = -567.29239451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34683770 eV
energy without entropy = -91.36182067 energy(sigma->0) = -91.35183202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8551260E-04 (-0.8090387E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0639361 magnetization
Broyden mixing:
rms(total) = 0.25512E-03 rms(broyden)= 0.25503E-03
rms(prec ) = 0.34992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0968
7.7601 4.5034 2.6963 2.4992 1.8302 1.8302 1.0612 1.0612 1.1511 1.1511
0.9677 0.9677 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3037.51191109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81316638
PAW double counting = 5906.60333170 -5845.16100781
entropy T*S EENTRO = 0.01498058
eigenvalues EBANDS = -567.30224548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34692321 eV
energy without entropy = -91.36190379 energy(sigma->0) = -91.35191674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2646591E-04 (-0.4393074E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0638548 magnetization
Broyden mixing:
rms(total) = 0.17449E-03 rms(broyden)= 0.17433E-03
rms(prec ) = 0.22825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0671
7.8393 4.7015 2.7450 2.5091 1.8613 1.8613 1.0613 1.0613 1.1595 1.1595
1.1238 1.1238 0.9432 0.9432 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3037.52970390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81427185
PAW double counting = 5907.25303569 -5845.81095609
entropy T*S EENTRO = 0.01497972
eigenvalues EBANDS = -567.28533947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34694968 eV
energy without entropy = -91.36192940 energy(sigma->0) = -91.35194292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9965223E-05 (-0.1214089E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0638548 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.56161132
-Hartree energ DENC = -3037.52612418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81411673
PAW double counting = 5907.04802832 -5845.60591451
entropy T*S EENTRO = 0.01497915
eigenvalues EBANDS = -567.28880767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34695965 eV
energy without entropy = -91.36193880 energy(sigma->0) = -91.35195270
--------------------------------------------------------------------------------------------------------
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 -79.7238 2 -79.7119 3 -79.7144 4 -79.7765 5 -93.1450
6 -93.1543 7 -93.1818 8 -93.1491 9 -39.6905 10 -39.6536
11 -39.6777 12 -39.6294 13 -39.7072 14 -39.7134 15 -40.4249
16 -39.6889 17 -39.6878 18 -40.4245
E-fermi : -5.7065 XC(G=0): -2.6013 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3353 2.00000
2 -23.8128 2.00000
3 -23.7984 2.00000
4 -23.2610 2.00000
5 -14.3198 2.00000
6 -13.1662 2.00000
7 -13.0167 2.00000
8 -11.1111 2.00000
9 -10.2642 2.00000
10 -9.6106 2.00000
11 -9.3579 2.00000
12 -9.1970 2.00000
13 -9.1364 2.00000
14 -9.0871 2.00000
15 -8.7807 2.00000
16 -8.6071 2.00000
17 -8.1595 2.00000
18 -7.6429 2.00000
19 -7.5753 2.00000
20 -7.2465 2.00000
21 -7.0385 2.00000
22 -6.8921 2.00000
23 -6.1868 2.00356
24 -6.1567 2.00655
25 -5.8692 1.98668
26 0.1657 0.00000
27 0.4025 0.00000
28 0.5263 0.00000
29 0.5589 0.00000
30 0.7308 0.00000
31 1.3047 0.00000
32 1.3838 0.00000
33 1.5055 0.00000
34 1.6074 0.00000
35 1.6830 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3358 2.00000
2 -23.8133 2.00000
3 -23.7988 2.00000
4 -23.2615 2.00000
5 -14.3200 2.00000
6 -13.1666 2.00000
7 -13.0169 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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--------------------------------------------------------------------------------------------------------
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
13.687 -16.771 -0.032 -0.021 0.000 0.040 0.026 -0.000
-16.771 20.580 0.040 0.026 -0.000 -0.051 -0.033 0.000
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-0.021 0.026 0.011 -10.254 0.061 -0.014 12.667 -0.082
0.000 -0.000 -0.037 0.061 -10.362 0.050 -0.082 12.812
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0.026 -0.033 -0.014 12.667 -0.082 0.019 -15.568 0.110
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -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 248.18351 1176.84070 -354.46467 -26.12450 -46.19328 -722.06748
Hartree 917.52390 1637.92777 482.06441 -27.05405 -34.24035 -468.92702
E(xc) -204.48374 -203.99370 -204.89924 0.09988 -0.01047 -0.60740
Local -1741.29874 -3372.99745 -719.56602 56.84022 79.86697 1167.54498
n-local 14.54344 14.06311 15.54564 -0.70356 0.18375 0.86975
augment 7.56805 7.02888 8.00416 -0.00374 0.01064 0.76751
Kinetic 747.48174 730.82389 762.72074 -3.06702 0.19099 22.23272
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9487904 -2.7737510 -3.0619303 -0.0127658 -0.1917561 -0.1869456
in kB -4.7244851 -4.4440410 -4.9057553 -0.0204531 -0.3072273 -0.2995201
external PRESSURE = -4.6914271 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.176E+03 0.636E+02 0.301E+02 -.189E+03 -.720E+02 -.555E-01 0.130E+02 0.838E+01 0.827E-05 -.214E-03 -.238E-04
-.162E+03 -.526E+02 0.132E+03 0.173E+03 0.564E+02 -.145E+03 -.111E+02 -.376E+01 0.134E+02 0.140E-03 0.170E-03 -.391E-03
0.956E+02 0.620E+02 -.192E+03 -.961E+02 -.689E+02 0.213E+03 0.568E+00 0.686E+01 -.208E+02 -.609E-04 -.492E-04 0.445E-03
0.933E+02 -.147E+03 0.298E+02 -.106E+03 0.153E+03 -.394E+02 0.126E+02 -.617E+01 0.961E+01 -.160E-03 0.337E-03 -.778E-04
0.112E+03 0.141E+03 -.960E+01 -.115E+03 -.143E+03 0.928E+01 0.255E+01 0.251E+01 0.370E+00 0.446E-04 0.691E-04 0.203E-03
-.162E+03 0.894E+02 0.369E+02 0.165E+03 -.909E+02 -.369E+02 -.324E+01 0.150E+01 0.734E-01 -.154E-03 0.394E-03 -.122E-03
0.100E+03 -.980E+02 -.132E+03 -.102E+03 0.998E+02 0.134E+03 0.150E+01 -.183E+01 -.220E+01 0.209E-03 0.344E-04 -.146E-03
-.653E+02 -.157E+03 0.682E+02 0.663E+02 0.160E+03 -.691E+02 -.831E+00 -.325E+01 0.828E+00 -.171E-03 -.335E-03 0.729E-04
0.923E+01 0.418E+02 -.290E+02 -.921E+01 -.445E+02 0.308E+02 -.192E-01 0.264E+01 -.183E+01 -.128E-04 -.754E-04 0.457E-04
0.441E+02 0.154E+02 0.289E+02 -.465E+02 -.154E+02 -.311E+02 0.238E+01 0.558E-01 0.210E+01 -.231E-04 -.116E-04 0.444E-05
-.280E+02 0.264E+02 0.401E+02 0.291E+02 -.278E+02 -.427E+02 -.108E+01 0.146E+01 0.265E+01 0.704E-05 -.217E-04 -.747E-04
-.434E+02 0.126E+02 -.293E+02 0.455E+02 -.128E+02 0.317E+02 -.204E+01 0.236E+00 -.238E+01 0.198E-04 0.288E-04 0.465E-04
0.495E+02 -.192E+02 -.997E+01 -.526E+02 0.201E+02 0.977E+01 0.307E+01 -.841E+00 0.212E+00 -.627E-05 0.150E-04 0.529E-04
-.853E+01 -.242E+02 -.483E+02 0.990E+01 0.254E+02 0.509E+02 -.137E+01 -.118E+01 -.261E+01 0.204E-04 0.469E-04 0.494E-04
-.168E+01 -.156E+02 0.347E+01 0.435E+01 0.196E+02 -.277E+01 -.275E+01 -.408E+01 -.723E+00 0.414E-04 -.350E-04 0.281E-04
0.518E+01 -.288E+02 0.461E+02 -.606E+01 0.302E+02 -.490E+02 0.885E+00 -.128E+01 0.284E+01 0.110E-04 0.229E-04 -.374E-04
-.344E+02 -.375E+02 -.169E+02 0.364E+02 0.394E+02 0.186E+02 -.190E+01 -.190E+01 -.169E+01 -.553E-04 0.144E-04 0.933E-05
0.239E+02 0.718E+01 0.100E+02 -.266E+02 -.112E+02 -.107E+02 0.276E+01 0.411E+01 0.727E+00 0.836E-04 0.154E-04 0.378E-04
-----------------------------------------------------------------------------------------------
-.186E+01 -.811E+01 -.895E+01 0.142E-13 0.213E-13 -.444E-13 0.187E+01 0.811E+01 0.895E+01 -.584E-04 0.406E-03 0.121E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71695 2.25652 4.93109 0.069688 0.036960 -0.019558
5.91366 4.56855 4.16439 -0.056707 0.027529 0.047233
3.13619 3.49003 6.76908 0.025151 0.010168 -0.049397
3.75106 5.70201 5.34899 -0.120665 -0.046494 0.077592
3.30706 2.19288 5.76581 -0.024200 -0.005883 0.042858
6.13126 2.97854 4.50864 -0.014648 -0.056795 0.046984
3.00482 5.13036 6.69718 -0.004482 0.014648 0.009274
5.11878 5.97084 4.48701 0.102601 -0.058731 -0.060541
3.31610 0.97292 6.61061 0.001783 0.001338 0.034278
2.19027 2.17200 4.78233 -0.010948 0.003373 -0.018562
6.63165 2.30293 3.28505 0.004219 0.012566 -0.002112
7.09662 2.86608 5.64066 -0.026744 -0.011884 -0.021156
1.57315 5.51985 6.59991 0.001325 -0.020292 0.007564
3.64973 5.68402 7.91995 -0.002212 -0.011337 -0.025351
3.12660 9.05807 4.72151 -0.074482 -0.104350 -0.023990
4.71704 6.56066 3.18985 0.000868 0.072214 -0.047498
6.00999 6.86082 5.27679 0.059829 0.030314 -0.009340
2.70994 8.43809 4.61170 0.069626 0.106657 0.011722
-----------------------------------------------------------------------------------
total drift: 0.001553 0.003569 -0.000129
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3469596451 eV
energy without entropy= -91.3619387967 energy(sigma->0) = -91.35195270
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.235 2.976 0.005 4.216
3 1.238 2.967 0.005 4.210
4 1.235 2.979 0.005 4.218
5 0.672 0.956 0.306 1.935
6 0.671 0.954 0.308 1.932
7 0.673 0.956 0.304 1.933
8 0.673 0.958 0.309 1.940
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.703
User time (sec): 152.960
System time (sec): 0.744
Elapsed time (sec): 153.848
Maximum memory used (kb): 890216.
Average memory used (kb): N/A
Minor page faults: 161452
Major page faults: 0
Voluntary context switches: 2136