iterations/neb0_image07_iter124_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 02:15:49
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 0.470 0.225 0.491- 6 1.64 5 1.65
2 0.569 0.465 0.407- 6 1.64 8 1.64
3 0.323 0.352 0.679- 5 1.65 7 1.65
4 0.366 0.579 0.537- 7 1.65 8 1.66
5 0.330 0.223 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.604 0.310 0.447- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.672- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.504 0.609 0.450- 16 1.48 17 1.50 2 1.64 4 1.66
9 0.329 0.100 0.662- 5 1.49
10 0.215 0.226 0.484- 5 1.49
11 0.658 0.246 0.325- 6 1.48
12 0.701 0.315 0.561- 6 1.49
13 0.152 0.542 0.664- 7 1.49
14 0.359 0.575 0.794- 7 1.49
15 0.349 0.834 0.438- 18 0.75
16 0.475 0.679 0.322- 8 1.48
17 0.597 0.690 0.534- 8 1.50
18 0.313 0.789 0.486- 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)
0.469947010 0.225350860 0.490880790
0.569047010 0.464891380 0.406929370
0.322805030 0.352388830 0.679164220
0.365990690 0.578975920 0.536717470
0.330464380 0.222508000 0.578077270
0.603927610 0.310039080 0.447169210
0.297474760 0.515200550 0.672117130
0.503750650 0.609109120 0.449830900
0.329086020 0.099500910 0.661521390
0.214720190 0.225532360 0.483825350
0.658136640 0.245756460 0.325124330
0.700767770 0.314600020 0.560722830
0.151549940 0.541935450 0.664096110
0.358555890 0.574509780 0.794133450
0.348699330 0.834349190 0.438269650
0.474685640 0.678934920 0.322302790
0.597245140 0.690061950 0.534238900
0.313232390 0.788873130 0.485936780
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)
0.46994701 0.22535086 0.49088079
0.56904701 0.46489138 0.40692937
0.32280503 0.35238883 0.67916422
0.36599069 0.57897592 0.53671747
0.33046438 0.22250800 0.57807727
0.60392761 0.31003908 0.44716921
0.29747476 0.51520055 0.67211713
0.50375065 0.60910912 0.44983090
0.32908602 0.09950091 0.66152139
0.21472019 0.22553236 0.48382535
0.65813664 0.24575646 0.32512433
0.70076777 0.31460002 0.56072283
0.15154994 0.54193545 0.66409611
0.35855589 0.57450978 0.79413345
0.34869933 0.83434919 0.43826965
0.47468564 0.67893492 0.32230279
0.59724514 0.69006195 0.53423890
0.31323239 0.78887313 0.48593678
position of ions in cartesian coordinates (Angst):
4.69947010 2.25350860 4.90880790
5.69047010 4.64891380 4.06929370
3.22805030 3.52388830 6.79164220
3.65990690 5.78975920 5.36717470
3.30464380 2.22508000 5.78077270
6.03927610 3.10039080 4.47169210
2.97474760 5.15200550 6.72117130
5.03750650 6.09109120 4.49830900
3.29086020 0.99500910 6.61521390
2.14720190 2.25532360 4.83825350
6.58136640 2.45756460 3.25124330
7.00767770 3.14600020 5.60722830
1.51549940 5.41935450 6.64096110
3.58555890 5.74509780 7.94133450
3.48699330 8.34349190 4.38269650
4.74685640 6.78934920 3.22302790
5.97245140 6.90061950 5.34238900
3.13232390 7.88873130 4.85936780
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
Maximum index for augmentation-charges 4070 (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) : 0.3761731E+03 (-0.1427695E+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 = 1103.15957953
-Hartree energ DENC = -2894.39016730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25801217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00725753
eigenvalues EBANDS = -265.57189083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.17309404 eV
energy without entropy = 376.18035157 energy(sigma->0) = 376.17551321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3728496E+03 (-0.3603637E+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 = 1103.15957953
-Hartree energ DENC = -2894.39016730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25801217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00597969
eigenvalues EBANDS = -638.43477425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32344784 eV
energy without entropy = 3.31746815 energy(sigma->0) = 3.32145461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9972830E+02 (-0.9939678E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -2894.39016730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25801217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01521438
eigenvalues EBANDS = -738.17231193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.40485515 eV
energy without entropy = -96.42006953 energy(sigma->0) = -96.40992661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4592629E+01 (-0.4580955E+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 = 1103.15957953
-Hartree energ DENC = -2894.39016730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25801217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01994687
eigenvalues EBANDS = -742.76967355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99748428 eV
energy without entropy = -101.01743115 energy(sigma->0) = -101.00413324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9331725E-01 (-0.9327629E-01)
number of electron 49.9999984 magnetization
augmentation part 2.6975431 magnetization
Broyden mixing:
rms(total) = 0.22637E+01 rms(broyden)= 0.22628E+01
rms(prec ) = 0.27657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -2894.39016730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25801217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01958281
eigenvalues EBANDS = -742.86262675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09080154 eV
energy without entropy = -101.11038435 energy(sigma->0) = -101.09732914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8600079E+01 (-0.3071153E+01)
number of electron 49.9999985 magnetization
augmentation part 2.1310107 magnetization
Broyden mixing:
rms(total) = 0.11851E+01 rms(broyden)= 0.11848E+01
rms(prec ) = 0.13173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -2996.09880948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03574384
PAW double counting = 3149.05554240 -3087.43896729
entropy T*S EENTRO = 0.02098625
eigenvalues EBANDS = -637.85994931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.49072285 eV
energy without entropy = -92.51170911 energy(sigma->0) = -92.49771827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8589384E+00 (-0.1665610E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0439467 magnetization
Broyden mixing:
rms(total) = 0.48065E+00 rms(broyden)= 0.48058E+00
rms(prec ) = 0.58527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1141 1.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3022.65251309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19288237
PAW double counting = 4855.11108550 -4793.62058448
entropy T*S EENTRO = 0.01814426
eigenvalues EBANDS = -612.47552974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63178445 eV
energy without entropy = -91.64992870 energy(sigma->0) = -91.63783253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3792113E+00 (-0.5572984E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0631042 magnetization
Broyden mixing:
rms(total) = 0.16290E+00 rms(broyden)= 0.16289E+00
rms(prec ) = 0.22272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.1850 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3038.38014397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48430941
PAW double counting = 5615.32918186 -5553.84777138
entropy T*S EENTRO = 0.01589926
eigenvalues EBANDS = -597.64877910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25257318 eV
energy without entropy = -91.26847244 energy(sigma->0) = -91.25787293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8324779E-01 (-0.1306797E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0651390 magnetization
Broyden mixing:
rms(total) = 0.42538E-01 rms(broyden)= 0.42518E-01
rms(prec ) = 0.86247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
2.4728 1.0957 1.0957 1.7115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3054.23818012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47887926
PAW double counting = 5911.26396182 -5849.83577642
entropy T*S EENTRO = 0.01562352
eigenvalues EBANDS = -582.64856418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16932539 eV
energy without entropy = -91.18494891 energy(sigma->0) = -91.17453323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9515373E-02 (-0.4768164E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0544962 magnetization
Broyden mixing:
rms(total) = 0.30910E-01 rms(broyden)= 0.30898E-01
rms(prec ) = 0.53492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
2.4844 2.4844 0.9478 1.1557 1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3064.60472460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88869942
PAW double counting = 5926.82618799 -5865.41290422
entropy T*S EENTRO = 0.01582619
eigenvalues EBANDS = -572.66762553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15981002 eV
energy without entropy = -91.17563621 energy(sigma->0) = -91.16508541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5019130E-02 (-0.1416607E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0623910 magnetization
Broyden mixing:
rms(total) = 0.15704E-01 rms(broyden)= 0.15695E-01
rms(prec ) = 0.30522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
2.8055 2.1876 1.7511 0.9319 1.1410 1.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3065.59780815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77554949
PAW double counting = 5835.78427756 -5774.32104824
entropy T*S EENTRO = 0.01573496
eigenvalues EBANDS = -571.61626550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16482915 eV
energy without entropy = -91.18056411 energy(sigma->0) = -91.17007414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2699603E-02 (-0.3109640E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0635063 magnetization
Broyden mixing:
rms(total) = 0.14339E-01 rms(broyden)= 0.14338E-01
rms(prec ) = 0.22244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
3.6265 2.6555 1.8814 0.9795 1.0795 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3068.43597870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86649809
PAW double counting = 5853.55377550 -5792.08674598
entropy T*S EENTRO = 0.01570229
eigenvalues EBANDS = -568.87551067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16752875 eV
energy without entropy = -91.18323104 energy(sigma->0) = -91.17276285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3996606E-02 (-0.3236000E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0585911 magnetization
Broyden mixing:
rms(total) = 0.60668E-02 rms(broyden)= 0.60586E-02
rms(prec ) = 0.10044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
4.2912 2.5016 2.2946 1.1898 1.0126 1.0126 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3070.36529660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90300186
PAW double counting = 5864.58004301 -5803.11938441
entropy T*S EENTRO = 0.01573504
eigenvalues EBANDS = -566.98035499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17152536 eV
energy without entropy = -91.18726040 energy(sigma->0) = -91.17677037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2441075E-02 (-0.4767021E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0584775 magnetization
Broyden mixing:
rms(total) = 0.54546E-02 rms(broyden)= 0.54540E-02
rms(prec ) = 0.76936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
5.6070 2.6563 2.5277 1.5632 0.9204 1.0979 1.0979 1.0800 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3070.99606608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91791203
PAW double counting = 5871.74245013 -5810.28194757
entropy T*S EENTRO = 0.01573833
eigenvalues EBANDS = -566.36678400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17396643 eV
energy without entropy = -91.18970476 energy(sigma->0) = -91.17921254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2517554E-02 (-0.3319341E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0591539 magnetization
Broyden mixing:
rms(total) = 0.29042E-02 rms(broyden)= 0.29037E-02
rms(prec ) = 0.41090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9872
6.3306 2.7706 2.4339 2.0291 1.1077 1.1077 0.9586 0.9586 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3071.15548442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91286684
PAW double counting = 5867.05927604 -5805.59934636
entropy T*S EENTRO = 0.01574548
eigenvalues EBANDS = -566.20427229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17648398 eV
energy without entropy = -91.19222947 energy(sigma->0) = -91.18173248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9425861E-03 (-0.2979944E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0606614 magnetization
Broyden mixing:
rms(total) = 0.27360E-02 rms(broyden)= 0.27342E-02
rms(prec ) = 0.35352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0587
6.7509 3.3134 2.5958 1.9674 1.4721 1.1759 1.1759 1.1613 1.1613 0.9360
0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3070.91341860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89482846
PAW double counting = 5859.06370018 -5797.60055769
entropy T*S EENTRO = 0.01572232
eigenvalues EBANDS = -566.43243198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17742657 eV
energy without entropy = -91.19314889 energy(sigma->0) = -91.18266734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.5100269E-03 (-0.1030498E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0600268 magnetization
Broyden mixing:
rms(total) = 0.95419E-03 rms(broyden)= 0.95315E-03
rms(prec ) = 0.12550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0372
7.0962 3.6079 2.6182 2.2954 1.7555 1.1189 1.1189 1.0973 1.0973 0.8933
0.8933 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3070.97818804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89867822
PAW double counting = 5863.16043339 -5801.69869230
entropy T*S EENTRO = 0.01571064
eigenvalues EBANDS = -566.37060923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17793660 eV
energy without entropy = -91.19364723 energy(sigma->0) = -91.18317348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1420712E-03 (-0.1703465E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0599584 magnetization
Broyden mixing:
rms(total) = 0.65634E-03 rms(broyden)= 0.65626E-03
rms(prec ) = 0.85136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0567
7.4727 4.0356 2.6053 2.4099 1.7925 1.1397 1.1397 1.1219 1.1219 1.0392
1.0392 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3070.94497746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89715431
PAW double counting = 5863.03968967 -5801.57777138
entropy T*S EENTRO = 0.01571286
eigenvalues EBANDS = -566.40261739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17807867 eV
energy without entropy = -91.19379153 energy(sigma->0) = -91.18331629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5758173E-04 (-0.1079247E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0598888 magnetization
Broyden mixing:
rms(total) = 0.29239E-03 rms(broyden)= 0.29196E-03
rms(prec ) = 0.40066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
7.6150 4.1866 2.5364 2.5364 1.6263 1.6263 1.1396 1.1396 1.1490 1.1490
0.9678 0.9678 0.8955 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3070.94160024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89726998
PAW double counting = 5863.10710360 -5801.64530481
entropy T*S EENTRO = 0.01572099
eigenvalues EBANDS = -566.40605649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17813625 eV
energy without entropy = -91.19385724 energy(sigma->0) = -91.18337658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4001221E-04 (-0.4042425E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0598827 magnetization
Broyden mixing:
rms(total) = 0.20626E-03 rms(broyden)= 0.20622E-03
rms(prec ) = 0.27663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0750
7.8943 4.7295 2.8157 2.5227 1.9522 1.9522 1.1118 1.1118 1.1195 1.1195
1.0617 1.0617 0.9468 0.9468 0.7785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3070.94160198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89731980
PAW double counting = 5863.47885953 -5802.01718196
entropy T*S EENTRO = 0.01572239
eigenvalues EBANDS = -566.40602476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17817626 eV
energy without entropy = -91.19389865 energy(sigma->0) = -91.18341706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1647789E-04 (-0.2327254E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0598516 magnetization
Broyden mixing:
rms(total) = 0.15200E-03 rms(broyden)= 0.15197E-03
rms(prec ) = 0.18245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.8964 4.8426 2.7395 2.7395 1.9198 1.9198 1.1522 1.1522 1.1537 1.1537
1.1177 1.1177 0.9251 0.9251 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3070.94813448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89782323
PAW double counting = 5863.79394450 -5802.33236459
entropy T*S EENTRO = 0.01572049
eigenvalues EBANDS = -566.39991261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17819274 eV
energy without entropy = -91.19391323 energy(sigma->0) = -91.18343290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3745629E-05 (-0.7255937E-07)
number of electron 49.9999986 magnetization
augmentation part 2.0598516 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1103.15957953
-Hartree energ DENC = -3070.94788669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89781598
PAW double counting = 5863.67549650 -5802.21390451
entropy T*S EENTRO = 0.01571756
eigenvalues EBANDS = -566.40016606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17819649 eV
energy without entropy = -91.19391405 energy(sigma->0) = -91.18343567
--------------------------------------------------------------------------------------------------------
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 -79.6918 2 -79.6734 3 -79.7058 4 -79.7292 5 -93.1444
6 -93.1072 7 -93.1772 8 -93.1935 9 -39.6824 10 -39.6476
11 -39.6561 12 -39.6326 13 -39.7095 14 -39.7262 15 -40.4155
16 -39.7071 17 -39.7027 18 -40.5097
E-fermi : -5.7363 XC(G=0): -2.5801 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3132 2.00000
2 -23.7944 2.00000
3 -23.7627 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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--------------------------------------------------------------------------------------------------------
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
13.681 -16.763 -0.039 -0.021 0.003 0.049 0.027 -0.003
-16.763 20.569 0.050 0.027 -0.003 -0.063 -0.034 0.004
-0.039 0.050 -10.248 0.013 -0.040 12.660 -0.017 0.053
-0.021 0.027 0.013 -10.251 0.061 -0.017 12.663 -0.081
0.003 -0.003 -0.040 0.061 -10.348 0.053 -0.081 12.793
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0.027 -0.034 -0.017 12.663 -0.081 0.023 -15.562 0.110
-0.003 0.004 0.053 -0.081 12.793 -0.071 0.110 -15.737
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.136 0.071 -0.009 0.055 0.029 -0.004
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0.136 0.127 2.262 -0.028 0.077 0.278 -0.018 0.054
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-0.004 -0.002 0.054 -0.083 0.415 0.015 -0.023 0.078
------------------------ 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 131.19238 1235.53235 -263.56725 -57.06452 -80.91619 -729.21169
Hartree 833.47200 1682.86889 554.60367 -50.32280 -53.90317 -475.06522
E(xc) -204.58193 -203.98907 -204.84788 -0.02532 -0.14313 -0.66797
Local -1543.15859 -3477.73053 -879.06840 109.21853 130.08762 1179.56784
n-local 14.12360 14.72138 15.30608 0.28744 0.52379 0.91333
augment 7.67166 6.92340 7.87804 -0.09993 0.08758 0.74338
Kinetic 750.67403 732.41449 758.64534 -3.27787 4.19039 23.80777
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0737928 -1.7260452 -3.5173519 -1.2844484 -0.0731163 0.0874425
in kB -4.9247612 -2.7654305 -5.6354214 -2.0579141 -0.1171453 0.1400984
external PRESSURE = -4.4418710 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.187E+03 0.653E+02 0.355E+02 -.203E+03 -.739E+02 -.109E+01 0.160E+02 0.869E+01 -.139E-04 -.377E-03 -.201E-04
-.139E+03 -.460E+02 0.154E+03 0.145E+03 0.481E+02 -.171E+03 -.566E+01 -.196E+01 0.170E+02 0.156E-03 0.969E-04 -.382E-03
0.757E+02 0.648E+02 -.199E+03 -.722E+02 -.711E+02 0.219E+03 -.353E+01 0.637E+01 -.209E+02 -.258E-04 -.941E-04 0.435E-03
0.101E+03 -.137E+03 0.230E+02 -.114E+03 0.143E+03 -.327E+02 0.131E+02 -.634E+01 0.969E+01 -.155E-03 0.203E-03 0.694E-04
0.116E+03 0.143E+03 -.107E+02 -.118E+03 -.146E+03 0.106E+02 0.267E+01 0.209E+01 0.873E-01 0.828E-04 0.794E-04 0.150E-03
-.167E+03 0.820E+02 0.365E+02 0.170E+03 -.828E+02 -.367E+02 -.326E+01 0.666E+00 0.265E+00 -.164E-03 0.934E-04 -.688E-04
0.104E+03 -.902E+02 -.135E+03 -.106E+03 0.918E+02 0.137E+03 0.181E+01 -.169E+01 -.239E+01 0.643E-04 -.113E-03 0.375E-04
-.725E+02 -.157E+03 0.588E+02 0.745E+02 0.160E+03 -.601E+02 -.209E+01 -.267E+01 0.140E+01 -.693E-04 -.157E-03 -.191E-04
0.103E+02 0.422E+02 -.278E+02 -.103E+02 -.448E+02 0.296E+02 0.318E-01 0.265E+01 -.180E+01 -.188E-04 -.677E-04 0.445E-04
0.453E+02 0.154E+02 0.274E+02 -.477E+02 -.153E+02 -.294E+02 0.244E+01 -.506E-01 0.198E+01 -.470E-04 -.979E-05 -.756E-05
-.298E+02 0.253E+02 0.402E+02 0.310E+02 -.267E+02 -.429E+02 -.116E+01 0.139E+01 0.268E+01 0.271E-04 -.412E-04 -.782E-04
-.451E+02 0.828E+01 -.294E+02 0.471E+02 -.828E+01 0.317E+02 -.204E+01 -.120E+00 -.238E+01 0.582E-04 0.899E-05 0.683E-04
0.512E+02 -.157E+02 -.108E+02 -.543E+02 0.163E+02 0.107E+02 0.314E+01 -.568E+00 0.172E+00 -.565E-04 -.206E-05 0.503E-04
-.732E+01 -.246E+02 -.485E+02 0.863E+01 0.259E+02 0.511E+02 -.130E+01 -.126E+01 -.262E+01 0.134E-04 0.312E-04 0.798E-04
0.669E+00 -.292E+02 0.223E+02 0.165E+01 0.326E+02 -.256E+02 -.237E+01 -.311E+01 0.327E+01 0.156E-04 0.277E-04 0.275E-04
0.955E+00 -.303E+02 0.452E+02 -.166E+01 0.318E+02 -.480E+02 0.604E+00 -.151E+01 0.280E+01 0.326E-05 0.525E-04 -.773E-04
-.367E+02 -.349E+02 -.188E+02 0.386E+02 0.365E+02 0.205E+02 -.194E+01 -.171E+01 -.175E+01 0.174E-04 0.535E-04 0.345E-04
0.258E+02 -.148E+02 -.604E+01 -.284E+02 0.118E+02 0.933E+01 0.248E+01 0.313E+01 -.326E+01 0.178E-04 0.276E-04 0.368E-04
-----------------------------------------------------------------------------------------------
-.182E+01 -.113E+02 -.130E+02 -.107E-13 0.995E-13 0.355E-13 0.183E+01 0.113E+02 0.130E+02 -.951E-04 -.188E-03 0.380E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69947 2.25351 4.90881 -0.022303 0.034532 0.039704
5.69047 4.64891 4.06929 0.065491 0.121349 0.008652
3.22805 3.52389 6.79164 -0.013298 0.064094 -0.005921
3.65991 5.78976 5.36717 0.143761 -0.074426 -0.015798
3.30464 2.22508 5.78077 0.029893 -0.053844 -0.022920
6.03928 3.10039 4.47169 0.041142 -0.059930 -0.005601
2.97475 5.15201 6.72117 0.026099 -0.050672 -0.057830
5.03751 6.09109 4.49831 -0.083524 -0.170347 0.107957
3.29086 0.99501 6.61521 0.024102 0.036293 -0.002997
2.14720 2.25532 4.83825 0.060545 0.006096 0.004409
6.58137 2.45756 3.25124 0.073452 -0.070638 0.029790
7.00768 3.14600 5.60723 -0.020941 -0.124694 -0.026839
1.51550 5.41935 6.64096 -0.017353 0.025964 -0.008121
3.58556 5.74510 7.94133 0.011029 -0.000784 -0.019689
3.48699 8.34349 4.38270 -0.058413 0.308896 -0.061567
4.74686 6.78935 3.22303 -0.105638 -0.033878 0.046875
5.97245 6.90062 5.34239 -0.037129 -0.138512 -0.045057
3.13232 7.88873 4.85937 -0.116914 0.180501 0.034952
-----------------------------------------------------------------------------------
total drift: 0.006846 -0.008119 -0.005834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1781964866 eV
energy without entropy= -91.1939140459 energy(sigma->0) = -91.18343567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.236 2.979 0.005 4.220
3 1.239 2.966 0.005 4.210
4 1.235 2.973 0.005 4.213
5 0.672 0.954 0.303 1.929
6 0.672 0.957 0.309 1.938
7 0.673 0.955 0.303 1.931
8 0.673 0.949 0.301 1.922
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 157.598
User time (sec): 156.762
System time (sec): 0.836
Elapsed time (sec): 157.789
Maximum memory used (kb): 893576.
Average memory used (kb): N/A
Minor page faults: 175246
Major page faults: 0
Voluntary context switches: 2401