iterations/neb0_image08_iter237_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 07:33:36
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 0.225 0.493- 6 1.64 5 1.64
2 0.592 0.456 0.419- 8 1.64 6 1.64
3 0.314 0.350 0.675- 7 1.65 5 1.65
4 0.374 0.571 0.533- 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 0.614 0.297 0.452- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.668- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.596 0.448- 16 1.48 17 1.48 2 1.64 4 1.64
9 0.332 0.098 0.662- 5 1.48
10 0.220 0.215 0.478- 5 1.49
11 0.663 0.230 0.329- 6 1.48
12 0.710 0.284 0.564- 6 1.49
13 0.157 0.553 0.659- 7 1.49
14 0.366 0.568 0.790- 7 1.49
15 0.311 0.910 0.474- 18 0.75
16 0.472 0.654 0.317- 8 1.48
17 0.599 0.686 0.527- 8 1.48
18 0.271 0.847 0.466- 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)
0.472321980 0.224946750 0.493354440
0.591775640 0.456313860 0.419185430
0.313651490 0.349531040 0.675483230
0.373545330 0.570906610 0.532694520
0.331180250 0.218872650 0.576840170
0.613624870 0.296980690 0.451657430
0.300482060 0.513461430 0.668095200
0.511470300 0.596373680 0.447597980
0.332005480 0.097633320 0.662202540
0.219762100 0.214787710 0.478283460
0.663035120 0.230337820 0.328763890
0.710177080 0.283576250 0.564228510
0.157434140 0.552569360 0.659183720
0.365749610 0.568380590 0.790008400
0.311465850 0.910140240 0.473667370
0.472299800 0.653817190 0.317099560
0.598970480 0.686415690 0.526596710
0.271134690 0.847473000 0.466115180
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)
0.47232198 0.22494675 0.49335444
0.59177564 0.45631386 0.41918543
0.31365149 0.34953104 0.67548323
0.37354533 0.57090661 0.53269452
0.33118025 0.21887265 0.57684017
0.61362487 0.29698069 0.45165743
0.30048206 0.51346143 0.66809520
0.51147030 0.59637368 0.44759798
0.33200548 0.09763332 0.66220254
0.21976210 0.21478771 0.47828346
0.66303512 0.23033782 0.32876389
0.71017708 0.28357625 0.56422851
0.15743414 0.55256936 0.65918372
0.36574961 0.56838059 0.79000840
0.31146585 0.91014024 0.47366737
0.47229980 0.65381719 0.31709956
0.59897048 0.68641569 0.52659671
0.27113469 0.84747300 0.46611518
position of ions in cartesian coordinates (Angst):
4.72321980 2.24946750 4.93354440
5.91775640 4.56313860 4.19185430
3.13651490 3.49531040 6.75483230
3.73545330 5.70906610 5.32694520
3.31180250 2.18872650 5.76840170
6.13624870 2.96980690 4.51657430
3.00482060 5.13461430 6.68095200
5.11470300 5.96373680 4.47597980
3.32005480 0.97633320 6.62202540
2.19762100 2.14787710 4.78283460
6.63035120 2.30337820 3.28763890
7.10177080 2.83576250 5.64228510
1.57434140 5.52569360 6.59183720
3.65749610 5.68380590 7.90008400
3.11465850 9.10140240 4.73667370
4.72299800 6.53817190 3.17099560
5.98970480 6.86415690 5.26596710
2.71134690 8.47473000 4.66115180
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4060 (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) : 0.3744136E+03 (-0.1428582E+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 = 1074.49967350
-Hartree energ DENC = -2864.94824689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10456652
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00623425
eigenvalues EBANDS = -267.97348717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.41355821 eV
energy without entropy = 374.40732396 energy(sigma->0) = 374.41148012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707431E+03 (-0.3582734E+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 = 1074.49967350
-Hartree energ DENC = -2864.94824689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10456652
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00228805
eigenvalues EBANDS = -638.71264129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67045788 eV
energy without entropy = 3.66816983 energy(sigma->0) = 3.66969520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1004668E+03 (-0.1001500E+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 = 1074.49967350
-Hartree energ DENC = -2864.94824689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10456652
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01493854
eigenvalues EBANDS = -739.19213318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79638352 eV
energy without entropy = -96.81132206 energy(sigma->0) = -96.80136303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4495065E+01 (-0.4482542E+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 = 1074.49967350
-Hartree energ DENC = -2864.94824689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10456652
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01785234
eigenvalues EBANDS = -743.69011163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29144816 eV
energy without entropy = -101.30930050 energy(sigma->0) = -101.29739894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8696279E-01 (-0.8691365E-01)
number of electron 49.9999944 magnetization
augmentation part 2.7042710 magnetization
Broyden mixing:
rms(total) = 0.22783E+01 rms(broyden)= 0.22774E+01
rms(prec ) = 0.27814E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -2864.94824689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10456652
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01750099
eigenvalues EBANDS = -743.77672306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37841095 eV
energy without entropy = -101.39591194 energy(sigma->0) = -101.38424462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8708866E+01 (-0.3095987E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1360869 magnetization
Broyden mixing:
rms(total) = 0.11922E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -2967.07168543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96230151
PAW double counting = 3166.86423880 -3105.26617446
entropy T*S EENTRO = 0.01990247
eigenvalues EBANDS = -638.31295276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66954518 eV
energy without entropy = -92.68944765 energy(sigma->0) = -92.67617934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8761366E+00 (-0.1734676E+00)
number of electron 49.9999955 magnetization
augmentation part 2.0497539 magnetization
Broyden mixing:
rms(total) = 0.48023E+00 rms(broyden)= 0.48017E+00
rms(prec ) = 0.58354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.1153 1.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -2993.73676744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16778773
PAW double counting = 4899.12800244 -4837.66254203
entropy T*S EENTRO = 0.01682160
eigenvalues EBANDS = -612.84153560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79340860 eV
energy without entropy = -91.81023020 energy(sigma->0) = -91.79901580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3769647E+00 (-0.5488561E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0684113 magnetization
Broyden mixing:
rms(total) = 0.16096E+00 rms(broyden)= 0.16094E+00
rms(prec ) = 0.21923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1918 1.1132 1.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3009.35136955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48047480
PAW double counting = 5682.18334237 -5620.73191793
entropy T*S EENTRO = 0.01471706
eigenvalues EBANDS = -598.14651530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41644386 eV
energy without entropy = -91.43116092 energy(sigma->0) = -91.42134955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7925055E-01 (-0.1316862E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0709292 magnetization
Broyden mixing:
rms(total) = 0.41968E-01 rms(broyden)= 0.41947E-01
rms(prec ) = 0.84225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
2.4433 1.1000 1.1000 1.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3024.89078804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47603276
PAW double counting = 5982.18908095 -5920.79045143
entropy T*S EENTRO = 0.01460347
eigenvalues EBANDS = -583.47049572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33719332 eV
energy without entropy = -91.35179678 energy(sigma->0) = -91.34206114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7845348E-02 (-0.4529353E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0601061 magnetization
Broyden mixing:
rms(total) = 0.30363E-01 rms(broyden)= 0.30351E-01
rms(prec ) = 0.52564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
2.5021 2.5021 0.9524 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3034.84819464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87081352
PAW double counting = 5996.91362340 -5935.53057160
entropy T*S EENTRO = 0.01505123
eigenvalues EBANDS = -573.88489457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32934797 eV
energy without entropy = -91.34439919 energy(sigma->0) = -91.33436504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4882074E-02 (-0.1414868E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0678885 magnetization
Broyden mixing:
rms(total) = 0.14985E-01 rms(broyden)= 0.14976E-01
rms(prec ) = 0.29586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
2.8591 2.0048 2.0048 0.9393 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3035.89271291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76635761
PAW double counting = 5912.74117991 -5851.30938728
entropy T*S EENTRO = 0.01501844
eigenvalues EBANDS = -572.78951051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33423004 eV
energy without entropy = -91.34924848 energy(sigma->0) = -91.33923619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2951167E-02 (-0.2849737E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0682544 magnetization
Broyden mixing:
rms(total) = 0.11661E-01 rms(broyden)= 0.11661E-01
rms(prec ) = 0.19330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8294
3.7956 2.5209 2.1693 1.1703 1.1703 0.9350 1.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3038.88816322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86944490
PAW double counting = 5934.13879212 -5872.70509068
entropy T*S EENTRO = 0.01501909
eigenvalues EBANDS = -569.90200811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33718121 eV
energy without entropy = -91.35220030 energy(sigma->0) = -91.34218757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3787086E-02 (-0.2920000E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0639576 magnetization
Broyden mixing:
rms(total) = 0.59633E-02 rms(broyden)= 0.59568E-02
rms(prec ) = 0.96386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
4.5016 2.5474 2.1942 1.5500 0.9820 0.9820 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3040.83396222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90430580
PAW double counting = 5941.74096760 -5880.31283170
entropy T*S EENTRO = 0.01511583
eigenvalues EBANDS = -567.98938829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34096830 eV
energy without entropy = -91.35608412 energy(sigma->0) = -91.34600690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3063472E-02 (-0.8273338E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0656717 magnetization
Broyden mixing:
rms(total) = 0.24248E-02 rms(broyden)= 0.24224E-02
rms(prec ) = 0.45296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9923
5.8387 2.7423 2.3301 1.7832 1.1084 1.1084 0.9363 1.0418 1.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3040.94737138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88544622
PAW double counting = 5938.08029681 -5876.64818429
entropy T*S EENTRO = 0.01512748
eigenvalues EBANDS = -567.86417129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34403177 eV
energy without entropy = -91.35915925 energy(sigma->0) = -91.34907426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1440158E-02 (-0.1464666E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0654729 magnetization
Broyden mixing:
rms(total) = 0.15885E-02 rms(broyden)= 0.15882E-02
rms(prec ) = 0.28684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9863
6.1881 2.7784 2.1703 2.1703 0.9573 0.9573 1.1775 1.1775 1.1433 1.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3041.15482553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89021671
PAW double counting = 5939.69007020 -5878.26007014
entropy T*S EENTRO = 0.01512891
eigenvalues EBANDS = -567.66081677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34547193 eV
energy without entropy = -91.36060084 energy(sigma->0) = -91.35051490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1104652E-02 (-0.1427473E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0657865 magnetization
Broyden mixing:
rms(total) = 0.11118E-02 rms(broyden)= 0.11109E-02
rms(prec ) = 0.17135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0537
6.9368 3.3540 2.5818 2.0283 1.4092 1.1500 1.1500 0.9311 0.9311 1.0591
1.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3041.06882944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88236328
PAW double counting = 5936.00943974 -5874.57800327
entropy T*S EENTRO = 0.01510560
eigenvalues EBANDS = -567.74147719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34657658 eV
energy without entropy = -91.36168217 energy(sigma->0) = -91.35161178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2751321E-03 (-0.1912305E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0657124 magnetization
Broyden mixing:
rms(total) = 0.95580E-03 rms(broyden)= 0.95575E-03
rms(prec ) = 0.12965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0831
7.2454 3.6537 2.6088 2.1624 1.8570 1.1584 1.1584 1.1475 1.1475 0.9264
0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3041.10290911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88432527
PAW double counting = 5937.49318322 -5876.06228918
entropy T*S EENTRO = 0.01511179
eigenvalues EBANDS = -567.70909838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34685171 eV
energy without entropy = -91.36196350 energy(sigma->0) = -91.35188897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1857657E-03 (-0.3364574E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0655301 magnetization
Broyden mixing:
rms(total) = 0.46009E-03 rms(broyden)= 0.45938E-03
rms(prec ) = 0.62610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0964
7.4554 4.2577 2.5597 2.5597 1.7893 1.1259 1.1259 1.1498 1.1498 1.1870
0.9450 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3041.08038961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88372438
PAW double counting = 5936.90745515 -5875.47654026
entropy T*S EENTRO = 0.01512478
eigenvalues EBANDS = -567.73123661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34703748 eV
energy without entropy = -91.36216226 energy(sigma->0) = -91.35207907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5387446E-04 (-0.4431379E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0655273 magnetization
Broyden mixing:
rms(total) = 0.25074E-03 rms(broyden)= 0.25069E-03
rms(prec ) = 0.34973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1157
7.7741 4.4962 2.6728 2.5206 1.9544 1.6711 1.1504 1.1504 1.1445 1.1445
0.9577 0.9577 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3041.06623674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88297346
PAW double counting = 5936.88778091 -5875.45679621
entropy T*S EENTRO = 0.01511939
eigenvalues EBANDS = -567.74475685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34709135 eV
energy without entropy = -91.36221074 energy(sigma->0) = -91.35213115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2925874E-04 (-0.5606389E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0654673 magnetization
Broyden mixing:
rms(total) = 0.20529E-03 rms(broyden)= 0.20510E-03
rms(prec ) = 0.26386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1210
7.9210 4.8556 2.8742 2.5626 1.9766 1.9766 1.1175 1.1175 1.1512 1.1512
1.1427 1.1427 0.9500 0.9500 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3041.08229238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88399439
PAW double counting = 5937.52932182 -5876.09855920
entropy T*S EENTRO = 0.01511693
eigenvalues EBANDS = -567.72952686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34712061 eV
energy without entropy = -91.36223754 energy(sigma->0) = -91.35215959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8780810E-05 (-0.1237671E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0654673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.49967350
-Hartree energ DENC = -3041.07788669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88374107
PAW double counting = 5937.27412406 -5875.84334901
entropy T*S EENTRO = 0.01511791
eigenvalues EBANDS = -567.73370143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34712939 eV
energy without entropy = -91.36224730 energy(sigma->0) = -91.35216869
--------------------------------------------------------------------------------------------------------
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 -79.7242 2 -79.7364 3 -79.7273 4 -79.7675 5 -93.1436
6 -93.1492 7 -93.1697 8 -93.1388 9 -39.6919 10 -39.6474
11 -39.6796 12 -39.6437 13 -39.7007 14 -39.7131 15 -40.4596
16 -39.7037 17 -39.6838 18 -40.4562
E-fermi : -5.7087 XC(G=0): -2.5988 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3487 2.00000
2 -23.8263 2.00000
3 -23.8120 2.00000
4 -23.2730 2.00000
5 -14.3325 2.00000
6 -13.1561 2.00000
7 -13.0491 2.00000
8 -11.1253 2.00000
9 -10.2688 2.00000
10 -9.6171 2.00000
11 -9.3520 2.00000
12 -9.2112 2.00000
13 -9.1669 2.00000
14 -9.0894 2.00000
15 -8.7801 2.00000
16 -8.6326 2.00000
17 -8.1715 2.00000
18 -7.6393 2.00000
19 -7.5721 2.00000
20 -7.2628 2.00000
21 -7.0531 2.00000
22 -6.8984 2.00000
23 -6.1837 2.00398
24 -6.1587 2.00658
25 -5.8710 1.98590
26 0.1666 0.00000
27 0.4026 0.00000
28 0.5370 0.00000
29 0.5600 0.00000
30 0.7393 0.00000
31 1.3109 0.00000
32 1.3885 0.00000
33 1.5169 0.00000
34 1.6011 0.00000
35 1.7026 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3491 2.00000
2 -23.8268 2.00000
3 -23.8124 2.00000
4 -23.2735 2.00000
5 -14.3328 2.00000
6 -13.1566 2.00000
7 -13.0493 2.00000
8 -11.1259 2.00000
9 -10.2671 2.00000
10 -9.6191 2.00000
11 -9.3517 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.771 -0.032 -0.021 -0.000 0.040 0.026 0.000
-16.771 20.580 0.041 0.026 0.000 -0.051 -0.033 -0.000
-0.032 0.041 -10.248 0.011 -0.037 12.659 -0.014 0.050
-0.021 0.026 0.011 -10.254 0.061 -0.014 12.667 -0.081
-0.000 0.000 -0.037 0.061 -10.362 0.050 -0.081 12.812
0.040 -0.051 12.659 -0.014 0.050 -15.556 0.019 -0.067
0.026 -0.033 -0.014 12.667 -0.081 0.019 -15.567 0.109
0.000 -0.000 0.050 -0.081 12.812 -0.067 0.109 -15.762
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.112 0.070 0.000 0.045 0.028 0.000
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0.070 0.066 -0.027 2.289 -0.118 -0.016 0.283 -0.083
0.000 0.000 0.075 -0.118 2.493 0.051 -0.083 0.429
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0.000 0.000 0.051 -0.083 0.429 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 257.35244 1187.48952 -370.34435 -31.61920 -50.21867 -717.12417
Hartree 925.15750 1645.49646 470.41658 -29.81154 -36.24280 -465.88202
E(xc) -204.56882 -204.06957 -205.00082 0.09412 -0.02058 -0.60746
Local -1758.12537 -3390.64239 -692.62397 64.82624 85.54370 1159.62470
n-local 14.54617 14.05525 15.64319 -0.75823 0.18565 0.93846
augment 7.56650 7.02233 8.01482 0.01308 0.02335 0.75497
Kinetic 747.91530 730.75852 763.57668 -2.62510 0.63808 22.10770
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6232148 -2.3568113 -2.7848240 0.1193767 -0.0912878 -0.1878231
in kB -4.2028552 -3.7760297 -4.4617820 0.1912627 -0.1462592 -0.3009259
external PRESSURE = -4.1468890 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
-----------------------------------------------------------------------------------------------
-.297E+02 0.176E+03 0.634E+02 0.296E+02 -.190E+03 -.718E+02 0.542E-01 0.131E+02 0.843E+01 -.204E-05 -.221E-03 -.423E-04
-.164E+03 -.527E+02 0.127E+03 0.175E+03 0.564E+02 -.139E+03 -.114E+02 -.369E+01 0.122E+02 0.204E-03 0.172E-03 -.352E-03
0.964E+02 0.607E+02 -.192E+03 -.970E+02 -.673E+02 0.212E+03 0.656E+00 0.656E+01 -.206E+02 -.148E-03 -.121E-04 0.249E-03
0.959E+02 -.147E+03 0.336E+02 -.109E+03 0.154E+03 -.436E+02 0.130E+02 -.659E+01 0.100E+02 -.171E-03 0.314E-03 -.660E-04
0.111E+03 0.141E+03 -.106E+02 -.114E+03 -.143E+03 0.103E+02 0.262E+01 0.253E+01 0.278E+00 -.109E-03 0.102E-04 0.208E-03
-.163E+03 0.889E+02 0.375E+02 0.166E+03 -.907E+02 -.375E+02 -.311E+01 0.173E+01 0.349E-01 0.404E-05 0.514E-03 -.162E-03
0.100E+03 -.978E+02 -.132E+03 -.101E+03 0.998E+02 0.135E+03 0.145E+01 -.190E+01 -.215E+01 0.167E-03 0.980E-04 -.153E-03
-.647E+02 -.157E+03 0.704E+02 0.657E+02 0.160E+03 -.712E+02 -.960E+00 -.322E+01 0.815E+00 -.112E-03 -.384E-03 0.506E-04
0.919E+01 0.416E+02 -.294E+02 -.916E+01 -.443E+02 0.313E+02 -.142E-01 0.264E+01 -.186E+01 -.199E-04 -.662E-04 0.434E-04
0.440E+02 0.158E+02 0.289E+02 -.464E+02 -.158E+02 -.310E+02 0.237E+01 0.101E+00 0.210E+01 -.276E-04 -.745E-05 0.684E-05
-.279E+02 0.262E+02 0.404E+02 0.290E+02 -.276E+02 -.431E+02 -.107E+01 0.145E+01 0.267E+01 0.114E-04 -.837E-05 -.667E-04
-.435E+02 0.131E+02 -.292E+02 0.455E+02 -.133E+02 0.316E+02 -.205E+01 0.290E+00 -.239E+01 0.340E-04 0.309E-04 0.421E-04
0.496E+02 -.193E+02 -.102E+02 -.527E+02 0.201E+02 0.100E+02 0.308E+01 -.849E+00 0.199E+00 -.181E-05 0.112E-04 0.406E-04
-.879E+01 -.242E+02 -.484E+02 0.102E+02 0.254E+02 0.510E+02 -.139E+01 -.117E+01 -.261E+01 0.157E-04 0.404E-04 0.490E-04
-.144E+01 -.151E+02 0.433E+01 0.420E+01 0.194E+02 -.382E+01 -.273E+01 -.423E+01 -.509E+00 0.290E-04 -.377E-04 0.263E-04
0.493E+01 -.285E+02 0.466E+02 -.580E+01 0.298E+02 -.495E+02 0.870E+00 -.125E+01 0.287E+01 0.710E-05 0.140E-04 -.383E-04
-.342E+02 -.379E+02 -.168E+02 0.361E+02 0.399E+02 0.185E+02 -.188E+01 -.194E+01 -.171E+01 -.397E-04 0.116E-04 0.827E-05
0.235E+02 0.802E+01 0.873E+01 -.263E+02 -.123E+02 -.926E+01 0.274E+01 0.425E+01 0.513E+00 0.735E-04 0.181E-04 0.349E-04
-----------------------------------------------------------------------------------------------
-.226E+01 -.780E+01 -.834E+01 0.142E-12 0.178E-12 -.497E-13 0.224E+01 0.779E+01 0.834E+01 -.856E-04 0.497E-03 -.121E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72322 2.24947 4.93354 -0.040968 -0.008165 0.026253
5.91776 4.56314 4.19185 0.003745 -0.045557 0.009968
3.13651 3.49531 6.75483 0.020572 0.008200 -0.029244
3.73545 5.70907 5.32695 -0.082529 -0.055055 0.032926
3.31180 2.18873 5.76840 -0.005540 -0.040168 -0.016509
6.13625 2.96981 4.51657 -0.001017 -0.046178 0.011735
3.00482 5.13461 6.68095 -0.041905 0.018698 0.028526
5.11470 5.96374 4.47598 0.019637 0.006987 0.011884
3.32005 0.97633 6.62203 0.016867 -0.005445 0.057425
2.19762 2.14788 4.78283 -0.013161 0.017894 -0.022296
6.63035 2.30338 3.28764 0.022265 0.011258 -0.038975
7.10177 2.83576 5.64229 0.010606 0.012338 0.012634
1.57434 5.52569 6.59184 -0.022137 -0.021902 0.019592
3.65750 5.68381 7.90008 0.012384 0.008336 -0.009584
3.11466 9.10140 4.73667 0.037445 0.056114 0.000335
4.72300 6.53817 3.17100 0.002000 0.071048 -0.088467
5.98970 6.86416 5.26597 0.100993 0.072463 0.009024
2.71135 8.47473 4.66115 -0.039256 -0.060864 -0.015230
-----------------------------------------------------------------------------------
total drift: -0.018980 -0.011745 -0.006044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3471293894 eV
energy without entropy= -91.3622473039 energy(sigma->0) = -91.35216869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.004 4.219
2 1.235 2.979 0.005 4.219
3 1.238 2.968 0.005 4.212
4 1.235 2.978 0.005 4.218
5 0.672 0.957 0.307 1.936
6 0.671 0.957 0.310 1.937
7 0.673 0.958 0.305 1.936
8 0.673 0.961 0.311 1.945
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 153.008
User time (sec): 152.176
System time (sec): 0.832
Elapsed time (sec): 153.159
Maximum memory used (kb): 897436.
Average memory used (kb): N/A
Minor page faults: 170236
Major page faults: 0
Voluntary context switches: 2292