iterations/neb0_image07_iter289_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:59:38
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 0.481 0.201 0.503- 5 1.64 6 1.65
2 0.565 0.449 0.436- 6 1.62 8 1.63
3 0.319 0.360 0.651- 7 1.63 5 1.65
4 0.353 0.591 0.514- 8 1.65 7 1.65
5 0.340 0.210 0.586- 10 1.48 9 1.49 1 1.64 3 1.65
6 0.609 0.294 0.456- 12 1.49 11 1.49 2 1.62 1 1.65
7 0.289 0.520 0.649- 14 1.49 13 1.49 3 1.63 4 1.65
8 0.497 0.597 0.434- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.341 0.114 0.700- 5 1.49
10 0.233 0.181 0.489- 5 1.48
11 0.661 0.246 0.324- 6 1.49
12 0.713 0.286 0.563- 6 1.49
13 0.142 0.541 0.653- 7 1.49
14 0.354 0.582 0.767- 7 1.49
15 0.341 0.904 0.480- 18 0.75
16 0.472 0.637 0.293- 8 1.48
17 0.592 0.691 0.499- 8 1.49
18 0.307 0.868 0.536- 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)
0.481164400 0.201255160 0.503267400
0.564553740 0.448885970 0.435570970
0.319493330 0.360030420 0.650553300
0.352763800 0.590949500 0.513691000
0.340278380 0.210075800 0.586127830
0.609185870 0.294029470 0.455767970
0.289030370 0.520120190 0.648853450
0.496913490 0.597017860 0.433775310
0.340783120 0.114133920 0.699610310
0.232638700 0.181495720 0.489043730
0.660646660 0.245898950 0.324050720
0.713270550 0.285670600 0.562527020
0.141850430 0.541346690 0.653480230
0.354140920 0.582429590 0.767097680
0.341425340 0.903532560 0.479879530
0.472335730 0.637054560 0.293046040
0.592387210 0.690704190 0.498623140
0.307223700 0.867886770 0.536092070
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)
0.48116440 0.20125516 0.50326740
0.56455374 0.44888597 0.43557097
0.31949333 0.36003042 0.65055330
0.35276380 0.59094950 0.51369100
0.34027838 0.21007580 0.58612783
0.60918587 0.29402947 0.45576797
0.28903037 0.52012019 0.64885345
0.49691349 0.59701786 0.43377531
0.34078312 0.11413392 0.69961031
0.23263870 0.18149572 0.48904373
0.66064666 0.24589895 0.32405072
0.71327055 0.28567060 0.56252702
0.14185043 0.54134669 0.65348023
0.35414092 0.58242959 0.76709768
0.34142534 0.90353256 0.47987953
0.47233573 0.63705456 0.29304604
0.59238721 0.69070419 0.49862314
0.30722370 0.86788677 0.53609207
position of ions in cartesian coordinates (Angst):
4.81164400 2.01255160 5.03267400
5.64553740 4.48885970 4.35570970
3.19493330 3.60030420 6.50553300
3.52763800 5.90949500 5.13691000
3.40278380 2.10075800 5.86127830
6.09185870 2.94029470 4.55767970
2.89030370 5.20120190 6.48853450
4.96913490 5.97017860 4.33775310
3.40783120 1.14133920 6.99610310
2.32638700 1.81495720 4.89043730
6.60646660 2.45898950 3.24050720
7.13270550 2.85670600 5.62527020
1.41850430 5.41346690 6.53480230
3.54140920 5.82429590 7.67097680
3.41425340 9.03532560 4.79879530
4.72335730 6.37054560 2.93046040
5.92387210 6.90704190 4.98623140
3.07223700 8.67886770 5.36092070
--------------------------------------------------------------------------------------------------------
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 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3729540E+03 (-0.1432752E+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 = 1104.16245459
-Hartree energ DENC = -2893.85518921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16828382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00768128
eigenvalues EBANDS = -270.25406276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.95398571 eV
energy without entropy = 372.94630443 energy(sigma->0) = 372.95142528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3688413E+03 (-0.3579054E+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 = 1104.16245459
-Hartree energ DENC = -2893.85518921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16828382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00703458
eigenvalues EBANDS = -639.09471219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.11268957 eV
energy without entropy = 4.10565499 energy(sigma->0) = 4.11034471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1004681E+03 (-0.1001311E+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 = 1104.16245459
-Hartree energ DENC = -2893.85518921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16828382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01345403
eigenvalues EBANDS = -739.56919278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.35537157 eV
energy without entropy = -96.36882560 energy(sigma->0) = -96.35985624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4880768E+01 (-0.4868174E+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 = 1104.16245459
-Hartree energ DENC = -2893.85518921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16828382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01623552
eigenvalues EBANDS = -744.45274206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23613935 eV
energy without entropy = -101.25237487 energy(sigma->0) = -101.24155119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9733170E-01 (-0.9729036E-01)
number of electron 50.0000104 magnetization
augmentation part 2.7108096 magnetization
Broyden mixing:
rms(total) = 0.22848E+01 rms(broyden)= 0.22839E+01
rms(prec ) = 0.27869E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -2893.85518921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16828382
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01601518
eigenvalues EBANDS = -744.54985341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33347105 eV
energy without entropy = -101.34948623 energy(sigma->0) = -101.33880944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8718342E+01 (-0.3099349E+01)
number of electron 50.0000087 magnetization
augmentation part 2.1460729 magnetization
Broyden mixing:
rms(total) = 0.11948E+01 rms(broyden)= 0.11944E+01
rms(prec ) = 0.13275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
1.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -2996.23878111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00783378
PAW double counting = 3175.45685116 -3113.86730213
entropy T*S EENTRO = 0.01886810
eigenvalues EBANDS = -638.79020449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61512891 eV
energy without entropy = -92.63399701 energy(sigma->0) = -92.62141828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8822945E+00 (-0.1727781E+00)
number of electron 50.0000087 magnetization
augmentation part 2.0579260 magnetization
Broyden mixing:
rms(total) = 0.47865E+00 rms(broyden)= 0.47858E+00
rms(prec ) = 0.58260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.1154 1.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3023.42524782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23144641
PAW double counting = 4928.26427909 -4866.81965862
entropy T*S EENTRO = 0.01629222
eigenvalues EBANDS = -612.79755144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73283438 eV
energy without entropy = -91.74912660 energy(sigma->0) = -91.73826512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3790703E+00 (-0.5338660E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0764541 magnetization
Broyden mixing:
rms(total) = 0.16314E+00 rms(broyden)= 0.16313E+00
rms(prec ) = 0.22294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.1969 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3039.15846162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53217113
PAW double counting = 5701.78491385 -5640.35750510
entropy T*S EENTRO = 0.01445016
eigenvalues EBANDS = -597.96693828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35376408 eV
energy without entropy = -91.36821424 energy(sigma->0) = -91.35858080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8524276E-01 (-0.1298319E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0785329 magnetization
Broyden mixing:
rms(total) = 0.42394E-01 rms(broyden)= 0.42375E-01
rms(prec ) = 0.86467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5935
2.4618 1.0971 1.0971 1.7181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3055.03902419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53668376
PAW double counting = 6007.27164793 -5945.89967427
entropy T*S EENTRO = 0.01438020
eigenvalues EBANDS = -582.95014055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26852133 eV
energy without entropy = -91.28290153 energy(sigma->0) = -91.27331473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9515661E-02 (-0.4603782E-02)
number of electron 50.0000087 magnetization
augmentation part 2.0683682 magnetization
Broyden mixing:
rms(total) = 0.30227E-01 rms(broyden)= 0.30216E-01
rms(prec ) = 0.53321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
2.5029 2.5029 0.9634 1.1761 1.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3065.34458925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93380368
PAW double counting = 6020.29079524 -5958.93219166
entropy T*S EENTRO = 0.01480678
eigenvalues EBANDS = -573.01923624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25900567 eV
energy without entropy = -91.27381244 energy(sigma->0) = -91.26394126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.5134330E-02 (-0.1476109E-02)
number of electron 50.0000087 magnetization
augmentation part 2.0764178 magnetization
Broyden mixing:
rms(total) = 0.16384E-01 rms(broyden)= 0.16375E-01
rms(prec ) = 0.31335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
2.8286 2.0192 1.8743 0.9502 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3066.39517486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82103643
PAW double counting = 5933.84993463 -5872.44002729
entropy T*S EENTRO = 0.01472957
eigenvalues EBANDS = -571.91224427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26414000 eV
energy without entropy = -91.27886957 energy(sigma->0) = -91.26904985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2542415E-02 (-0.2920597E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0758557 magnetization
Broyden mixing:
rms(total) = 0.10949E-01 rms(broyden)= 0.10948E-01
rms(prec ) = 0.19460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
4.0474 2.5446 2.1321 1.1733 1.1733 0.9411 1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3069.51451243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93223450
PAW double counting = 5957.62770018 -5896.21887339
entropy T*S EENTRO = 0.01475271
eigenvalues EBANDS = -568.90558977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26668241 eV
energy without entropy = -91.28143512 energy(sigma->0) = -91.27159998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4262807E-02 (-0.3257689E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0716902 magnetization
Broyden mixing:
rms(total) = 0.65729E-02 rms(broyden)= 0.65667E-02
rms(prec ) = 0.10318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
4.1958 2.4797 2.2375 1.0161 1.0751 1.0751 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3071.65254351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96819795
PAW double counting = 5963.82993139 -5902.42469058
entropy T*S EENTRO = 0.01484498
eigenvalues EBANDS = -566.80429125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27094522 eV
energy without entropy = -91.28579020 energy(sigma->0) = -91.27589355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2947073E-02 (-0.1051492E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0739094 magnetization
Broyden mixing:
rms(total) = 0.29829E-02 rms(broyden)= 0.29798E-02
rms(prec ) = 0.54559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0047
5.8974 2.7709 2.3374 1.7973 1.1101 1.1101 0.9476 1.0356 1.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3071.60471642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94699127
PAW double counting = 5959.92546445 -5898.51555401
entropy T*S EENTRO = 0.01482422
eigenvalues EBANDS = -566.83850759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27389229 eV
energy without entropy = -91.28871652 energy(sigma->0) = -91.27883370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2038083E-02 (-0.2737538E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0739076 magnetization
Broyden mixing:
rms(total) = 0.23931E-02 rms(broyden)= 0.23926E-02
rms(prec ) = 0.37043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9851
6.2668 2.8177 2.2155 2.2155 1.1702 1.1702 0.9610 0.9997 1.0170 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3071.86785762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94829727
PAW double counting = 5960.91926509 -5899.51158876
entropy T*S EENTRO = 0.01483782
eigenvalues EBANDS = -566.57648996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27593038 eV
energy without entropy = -91.29076819 energy(sigma->0) = -91.28087631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9305162E-03 (-0.1135861E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0738867 magnetization
Broyden mixing:
rms(total) = 0.14114E-02 rms(broyden)= 0.14110E-02
rms(prec ) = 0.21581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1134
7.0564 3.5739 2.6237 1.9946 1.7880 1.1286 1.1286 0.9492 0.9492 1.0276
1.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3071.82414369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94270154
PAW double counting = 5959.76814560 -5898.35951200
entropy T*S EENTRO = 0.01483065
eigenvalues EBANDS = -566.61648878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27686089 eV
energy without entropy = -91.29169154 energy(sigma->0) = -91.28180444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5304771E-03 (-0.1174463E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0731483 magnetization
Broyden mixing:
rms(total) = 0.14830E-02 rms(broyden)= 0.14819E-02
rms(prec ) = 0.19046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0799
7.2376 3.7512 2.6276 2.2380 1.7812 1.1529 1.1529 0.9772 0.9772 0.9542
1.0544 1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3071.89803415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94811853
PAW double counting = 5962.50378553 -5901.09640726
entropy T*S EENTRO = 0.01483507
eigenvalues EBANDS = -566.54729487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27739137 eV
energy without entropy = -91.29222644 energy(sigma->0) = -91.28233639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1195009E-03 (-0.2401586E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0733252 magnetization
Broyden mixing:
rms(total) = 0.31801E-03 rms(broyden)= 0.31732E-03
rms(prec ) = 0.50118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1132
7.5256 4.2186 2.5735 2.5735 1.9626 1.1291 1.1291 1.1695 1.1695 1.1753
0.9338 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3071.85153265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94553062
PAW double counting = 5960.11707427 -5898.70935619
entropy T*S EENTRO = 0.01483577
eigenvalues EBANDS = -566.59166848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27751087 eV
energy without entropy = -91.29234664 energy(sigma->0) = -91.28245613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.8072057E-04 (-0.1665990E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0733282 magnetization
Broyden mixing:
rms(total) = 0.42649E-03 rms(broyden)= 0.42614E-03
rms(prec ) = 0.54229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1094
7.7529 4.6167 2.6498 2.6498 2.0017 1.6312 1.0807 1.0807 1.1427 1.1427
0.9247 0.9247 0.9667 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3071.83338834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94502485
PAW double counting = 5959.24581217 -5897.83818521
entropy T*S EENTRO = 0.01483581
eigenvalues EBANDS = -566.60929665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27759159 eV
energy without entropy = -91.29242739 energy(sigma->0) = -91.28253686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2079166E-04 (-0.3866037E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0733946 magnetization
Broyden mixing:
rms(total) = 0.41405E-03 rms(broyden)= 0.41400E-03
rms(prec ) = 0.52141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0499
7.8000 4.6973 2.6824 2.6824 1.9604 1.6815 1.1338 1.1338 1.1392 1.1392
0.9243 0.9552 0.9552 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3071.82697416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94469630
PAW double counting = 5959.23839240 -5897.83059335
entropy T*S EENTRO = 0.01483361
eigenvalues EBANDS = -566.61557297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27761238 eV
energy without entropy = -91.29244599 energy(sigma->0) = -91.28255692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.5619779E-05 (-0.1599589E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0733946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.16245459
-Hartree energ DENC = -3071.83472920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94509402
PAW double counting = 5959.55751463 -5898.14977313
entropy T*S EENTRO = 0.01483253
eigenvalues EBANDS = -566.60816264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27761800 eV
energy without entropy = -91.29245053 energy(sigma->0) = -91.28256218
--------------------------------------------------------------------------------------------------------
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 -79.6787 2 -79.7755 3 -79.7381 4 -79.6496 5 -93.1140
6 -93.1530 7 -93.1269 8 -93.1379 9 -39.6611 10 -39.6526
11 -39.6292 12 -39.5949 13 -39.7018 14 -39.5900 15 -40.4410
16 -39.6817 17 -39.6525 18 -40.4491
E-fermi : -5.6591 XC(G=0): -2.5832 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3465 2.00000
2 -23.8237 2.00000
3 -23.7666 2.00000
4 -23.2396 2.00000
5 -14.3488 2.00000
6 -13.3020 2.00000
7 -12.9008 2.00000
8 -11.1028 2.00000
9 -10.2826 2.00000
10 -9.5728 2.00000
11 -9.2720 2.00000
12 -9.2211 2.00000
13 -9.2010 2.00000
14 -9.0766 2.00000
15 -8.7047 2.00000
16 -8.6678 2.00000
17 -8.2373 2.00000
18 -7.6037 2.00000
19 -7.3695 2.00000
20 -7.2621 2.00000
21 -7.0862 2.00000
22 -6.8215 2.00000
23 -6.1493 2.00287
24 -6.1093 2.00654
25 -5.8206 1.98394
26 0.1648 0.00000
27 0.3696 0.00000
28 0.5519 0.00000
29 0.5989 0.00000
30 0.8263 0.00000
31 1.3462 0.00000
32 1.3872 0.00000
33 1.5210 0.00000
34 1.5656 0.00000
35 1.8132 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3469 2.00000
2 -23.8242 2.00000
3 -23.7670 2.00000
4 -23.2400 2.00000
5 -14.3490 2.00000
6 -13.3023 2.00000
7 -12.9013 2.00000
8 -11.1035 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.677 -16.758 -0.047 -0.018 0.008 0.059 0.023 -0.010
-16.758 20.563 0.059 0.023 -0.010 -0.075 -0.029 0.012
-0.047 0.059 -10.251 0.012 -0.035 12.663 -0.016 0.047
-0.018 0.023 0.012 -10.248 0.063 -0.016 12.659 -0.084
0.008 -0.010 -0.035 0.063 -10.342 0.047 -0.084 12.784
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0.023 -0.029 -0.016 12.659 -0.084 0.021 -15.557 0.113
-0.010 0.012 0.047 -0.084 12.784 -0.063 0.113 -15.724
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.062 -0.031 0.067 0.025 -0.012
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0.164 0.153 2.269 -0.025 0.068 0.284 -0.017 0.048
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-0.012 -0.005 0.048 -0.085 0.411 0.014 -0.023 0.077
------------------------ 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 212.77206 1377.20133 -485.81299 -141.80948 -133.39214 -690.36458
Hartree 894.32914 1791.84593 385.67993 -93.32932 -81.27188 -446.43236
E(xc) -204.69676 -204.02887 -205.05235 -0.10984 -0.16387 -0.62191
Local -1684.90691 -3724.02309 -492.49445 231.19856 207.75631 1113.13346
n-local 14.86933 13.25927 15.10620 0.56222 -0.05372 0.40625
augment 7.64909 7.02486 8.18216 0.07873 0.21865 0.75946
Kinetic 749.77565 729.66850 763.55582 2.67132 7.12888 23.61655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6753465 -1.5190148 -3.3026364 -0.7378084 0.2222222 0.4968670
in kB -4.2863795 -2.4337311 -5.2914092 -1.1820998 0.3560393 0.7960690
external PRESSURE = -4.0038399 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
-----------------------------------------------------------------------------------------------
-.514E+02 0.194E+03 0.482E+02 0.546E+02 -.213E+03 -.555E+02 -.280E+01 0.192E+02 0.719E+01 -.312E-04 0.141E-03 0.232E-03
-.147E+03 -.447E+02 0.100E+03 0.152E+03 0.464E+02 -.104E+03 -.458E+01 -.167E+01 0.395E+01 0.212E-03 0.956E-04 -.145E-03
0.954E+02 0.441E+02 -.164E+03 -.934E+02 -.474E+02 0.178E+03 -.199E+01 0.297E+01 -.132E+02 -.195E-03 -.117E-03 0.522E-03
0.117E+03 -.158E+03 0.521E+02 -.132E+03 0.170E+03 -.625E+02 0.154E+02 -.120E+02 0.104E+02 0.294E-03 0.136E-03 0.449E-03
0.108E+03 0.140E+03 -.386E+02 -.111E+03 -.143E+03 0.383E+02 0.232E+01 0.278E+01 0.459E+00 -.764E-03 0.477E-04 0.595E-03
-.171E+03 0.771E+02 0.464E+02 0.174E+03 -.778E+02 -.467E+02 -.327E+01 0.392E+00 0.353E+00 0.677E-03 0.143E-03 -.231E-03
0.112E+03 -.897E+02 -.128E+03 -.113E+03 0.914E+02 0.131E+03 0.124E+01 -.138E+01 -.298E+01 -.229E-03 -.261E-03 0.723E-03
-.704E+02 -.149E+03 0.908E+02 0.722E+02 0.151E+03 -.922E+02 -.189E+01 -.245E+01 0.146E+01 0.387E-03 0.457E-03 -.331E-03
0.847E+01 0.355E+02 -.391E+02 -.841E+01 -.376E+02 0.415E+02 -.155E-02 0.206E+01 -.245E+01 -.703E-04 -.568E-04 0.652E-04
0.434E+02 0.211E+02 0.265E+02 -.459E+02 -.218E+02 -.287E+02 0.233E+01 0.635E+00 0.214E+01 -.645E-04 -.208E-04 0.346E-04
-.288E+02 0.205E+02 0.430E+02 0.298E+02 -.216E+02 -.456E+02 -.110E+01 0.985E+00 0.279E+01 0.730E-04 -.312E-04 -.106E-03
-.456E+02 0.996E+01 -.271E+02 0.477E+02 -.101E+02 0.293E+02 -.218E+01 0.187E+00 -.225E+01 0.681E-04 0.180E-04 0.490E-04
0.504E+02 -.139E+02 -.128E+02 -.536E+02 0.144E+02 0.128E+02 0.315E+01 -.443E+00 -.137E+00 -.255E-04 -.202E-04 0.125E-03
-.758E+01 -.253E+02 -.489E+02 0.899E+01 0.266E+02 0.515E+02 -.139E+01 -.134E+01 -.252E+01 -.291E-04 0.403E-04 0.967E-04
-.130E+01 -.102E+02 0.209E+02 0.366E+01 0.127E+02 -.248E+02 -.232E+01 -.240E+01 0.383E+01 0.402E-04 -.458E-05 0.242E-04
0.967E+00 -.231E+02 0.500E+02 -.159E+01 0.239E+02 -.531E+02 0.514E+00 -.864E+00 0.305E+01 0.488E-04 0.820E-04 -.979E-04
-.363E+02 -.371E+02 -.108E+02 0.383E+02 0.392E+02 0.122E+02 -.207E+01 -.200E+01 -.137E+01 -.141E-04 0.727E-04 -.322E-04
0.196E+02 0.148E+01 -.155E+02 -.219E+02 -.396E+01 0.194E+02 0.233E+01 0.246E+01 -.381E+01 0.456E-04 0.272E-04 0.471E-04
-----------------------------------------------------------------------------------------------
-.374E+01 -.715E+01 -.697E+01 0.284E-13 -.844E-14 -.213E-13 0.373E+01 0.715E+01 0.694E+01 0.424E-03 0.748E-03 0.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81164 2.01255 5.03267 0.350739 0.101041 -0.150591
5.64554 4.48886 4.35571 0.120858 0.059705 -0.056703
3.19493 3.60030 6.50553 0.038778 -0.314046 0.030421
3.52764 5.90950 5.13691 -0.071148 -0.034934 0.030191
3.40278 2.10076 5.86128 -0.123051 0.135613 0.169449
6.09186 2.94029 4.55768 0.126410 -0.341952 0.023547
2.89030 5.20120 6.48853 0.066796 0.312553 -0.033244
4.96913 5.97018 4.33775 -0.115574 0.050924 0.025837
3.40783 1.14134 6.99610 0.056928 -0.008826 -0.033511
2.32639 1.81496 4.89044 -0.216063 -0.036721 -0.062085
6.60647 2.45899 3.24051 -0.093605 -0.094929 0.149650
7.13271 2.85671 5.62527 -0.019985 0.037676 -0.074962
1.41850 5.41347 6.53480 0.027105 0.048588 -0.162236
3.54141 5.82430 7.67098 0.023379 -0.050888 0.081007
3.41425 9.03533 4.79880 0.032034 0.083314 -0.070750
4.72336 6.37055 2.93046 -0.107053 0.016595 -0.018599
5.92387 6.90704 4.98623 -0.068059 0.060441 0.110490
3.07224 8.67887 5.36092 -0.028488 -0.024153 0.042089
-----------------------------------------------------------------------------------
total drift: -0.008807 -0.007319 -0.024449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2776180014 eV
energy without entropy= -91.2924505311 energy(sigma->0) = -91.28256218
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.230 3.000 0.004 4.233
3 1.233 2.985 0.004 4.222
4 1.238 2.965 0.005 4.208
5 0.673 0.959 0.310 1.942
6 0.670 0.954 0.312 1.936
7 0.671 0.958 0.309 1.939
8 0.672 0.959 0.311 1.942
9 0.152 0.001 0.000 0.153
10 0.154 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.76 1.26 26.18
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): 153.091
User time (sec): 152.327
System time (sec): 0.764
Elapsed time (sec): 153.267
Maximum memory used (kb): 888768.
Average memory used (kb): N/A
Minor page faults: 142897
Major page faults: 0
Voluntary context switches: 2849