iterations/neb0_image09_iter50_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 2024.09.29 22:48:20
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 0.212 0.494- 6 1.64 5 1.65
2 0.560 0.452 0.402- 8 1.64 6 1.65
3 0.330 0.355 0.675- 5 1.64 7 1.65
4 0.368 0.586 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.516 0.670- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.341 0.103 0.683- 5 1.49
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.350 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.478 0.677 0.328- 8 1.48
17 0.610 0.664 0.536- 8 1.49
18 0.308 0.853 0.482- 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)
0.472461940 0.211833070 0.494025360
0.559990860 0.451773880 0.402084730
0.329648250 0.354962170 0.674559610
0.368055980 0.586095020 0.538146880
0.336027070 0.216312040 0.586467790
0.602843970 0.298682780 0.445103760
0.296130050 0.516458910 0.669527620
0.506532920 0.598909040 0.451339900
0.340868790 0.103122790 0.682581400
0.217575280 0.208769740 0.496011690
0.658448700 0.231457130 0.325160890
0.702374680 0.307877920 0.555816670
0.149589760 0.538160190 0.656325790
0.350421840 0.576722550 0.794140750
0.323539560 0.877639600 0.413199410
0.477915390 0.676918750 0.328378980
0.610159750 0.664273930 0.536286040
0.307501380 0.852548410 0.481900730
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)
0.47246194 0.21183307 0.49402536
0.55999086 0.45177388 0.40208473
0.32964825 0.35496217 0.67455961
0.36805598 0.58609502 0.53814688
0.33602707 0.21631204 0.58646779
0.60284397 0.29868278 0.44510376
0.29613005 0.51645891 0.66952762
0.50653292 0.59890904 0.45133990
0.34086879 0.10312279 0.68258140
0.21757528 0.20876974 0.49601169
0.65844870 0.23145713 0.32516089
0.70237468 0.30787792 0.55581667
0.14958976 0.53816019 0.65632579
0.35042184 0.57672255 0.79414075
0.32353956 0.87763960 0.41319941
0.47791539 0.67691875 0.32837898
0.61015975 0.66427393 0.53628604
0.30750138 0.85254841 0.48190073
position of ions in cartesian coordinates (Angst):
4.72461940 2.11833070 4.94025360
5.59990860 4.51773880 4.02084730
3.29648250 3.54962170 6.74559610
3.68055980 5.86095020 5.38146880
3.36027070 2.16312040 5.86467790
6.02843970 2.98682780 4.45103760
2.96130050 5.16458910 6.69527620
5.06532920 5.98909040 4.51339900
3.40868790 1.03122790 6.82581400
2.17575280 2.08769740 4.96011690
6.58448700 2.31457130 3.25160890
7.02374680 3.07877920 5.55816670
1.49589760 5.38160190 6.56325790
3.50421840 5.76722550 7.94140750
3.23539560 8.77639600 4.13199410
4.77915390 6.76918750 3.28378980
6.10159750 6.64273930 5.36286040
3.07501380 8.52548410 4.81900730
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4067 (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) : 0.3744129E+03 (-0.1427938E+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 = 1075.99383796
-Hartree energ DENC = -2867.80737935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06723638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01532053
eigenvalues EBANDS = -266.58094137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.41289214 eV
energy without entropy = 374.39757160 energy(sigma->0) = 374.40778529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719137E+03 (-0.3595336E+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 = 1075.99383796
-Hartree energ DENC = -2867.80737935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06723638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00517078
eigenvalues EBANDS = -638.48445865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.49922510 eV
energy without entropy = 2.49405432 energy(sigma->0) = 2.49750151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9923326E+02 (-0.9889861E+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 = 1075.99383796
-Hartree energ DENC = -2867.80737935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06723638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01426921
eigenvalues EBANDS = -737.72681761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73403543 eV
energy without entropy = -96.74830464 energy(sigma->0) = -96.73879183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4481531E+01 (-0.4472393E+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 = 1075.99383796
-Hartree energ DENC = -2867.80737935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06723638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01823427
eigenvalues EBANDS = -742.21231335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21556611 eV
energy without entropy = -101.23380038 energy(sigma->0) = -101.22164420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8934549E-01 (-0.8930547E-01)
number of electron 49.9999990 magnetization
augmentation part 2.6972004 magnetization
Broyden mixing:
rms(total) = 0.22652E+01 rms(broyden)= 0.22643E+01
rms(prec ) = 0.27687E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -2867.80737935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06723638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01793115
eigenvalues EBANDS = -742.30135572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30491160 eV
energy without entropy = -101.32284275 energy(sigma->0) = -101.31088865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8642020E+01 (-0.3085611E+01)
number of electron 49.9999990 magnetization
augmentation part 2.1282592 magnetization
Broyden mixing:
rms(total) = 0.11881E+01 rms(broyden)= 0.11878E+01
rms(prec ) = 0.13207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -2969.61962959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89159802
PAW double counting = 3150.28280992 -3088.66769738
entropy T*S EENTRO = 0.01622971
eigenvalues EBANDS = -637.19519111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66289128 eV
energy without entropy = -92.67912100 energy(sigma->0) = -92.66830119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8662326E+00 (-0.1711679E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0426652 magnetization
Broyden mixing:
rms(total) = 0.47933E+00 rms(broyden)= 0.47926E+00
rms(prec ) = 0.58357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1133 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -2995.88249579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06117940
PAW double counting = 4856.16785156 -4794.67419663
entropy T*S EENTRO = 0.01448004
eigenvalues EBANDS = -612.11246640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79665866 eV
energy without entropy = -91.81113870 energy(sigma->0) = -91.80148534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774249E+00 (-0.5471316E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0615767 magnetization
Broyden mixing:
rms(total) = 0.16256E+00 rms(broyden)= 0.16255E+00
rms(prec ) = 0.22206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1935 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3011.56525302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36504272
PAW double counting = 5622.74564059 -5561.26215516
entropy T*S EENTRO = 0.01348201
eigenvalues EBANDS = -597.34498006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41923377 eV
energy without entropy = -91.43271578 energy(sigma->0) = -91.42372777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8238589E-01 (-0.1305474E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0638530 magnetization
Broyden mixing:
rms(total) = 0.42395E-01 rms(broyden)= 0.42373E-01
rms(prec ) = 0.86084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5840
2.4456 1.0971 1.0971 1.6961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3027.35638533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36602755
PAW double counting = 5920.87737006 -5859.44614878
entropy T*S EENTRO = 0.01341776
eigenvalues EBANDS = -582.42011829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33684787 eV
energy without entropy = -91.35026564 energy(sigma->0) = -91.34132046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9035949E-02 (-0.4639947E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0530147 magnetization
Broyden mixing:
rms(total) = 0.30591E-01 rms(broyden)= 0.30579E-01
rms(prec ) = 0.53720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
2.4953 2.4953 0.9513 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3037.42688835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76015505
PAW double counting = 5934.04978630 -5872.63395981
entropy T*S EENTRO = 0.01364656
eigenvalues EBANDS = -572.71954084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32781192 eV
energy without entropy = -91.34145848 energy(sigma->0) = -91.33236078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4538342E-02 (-0.1385767E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0607371 magnetization
Broyden mixing:
rms(total) = 0.15126E-01 rms(broyden)= 0.15118E-01
rms(prec ) = 0.30374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6706
2.8161 1.9744 1.9744 0.9472 1.1558 1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3038.59107623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65743653
PAW double counting = 5849.10325289 -5787.63872367
entropy T*S EENTRO = 0.01360022
eigenvalues EBANDS = -571.50582916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33235027 eV
energy without entropy = -91.34595049 energy(sigma->0) = -91.33688367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2897204E-02 (-0.3013343E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0610449 magnetization
Broyden mixing:
rms(total) = 0.11700E-01 rms(broyden)= 0.11700E-01
rms(prec ) = 0.19793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7940
3.6718 2.5604 2.0273 0.9660 1.0291 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3041.63851743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76049434
PAW double counting = 5869.10427520 -5807.63748976
entropy T*S EENTRO = 0.01355802
eigenvalues EBANDS = -568.56655700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33524747 eV
energy without entropy = -91.34880549 energy(sigma->0) = -91.33976681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3905020E-02 (-0.1861970E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0579596 magnetization
Broyden mixing:
rms(total) = 0.45213E-02 rms(broyden)= 0.45166E-02
rms(prec ) = 0.88223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8393
4.3217 2.5181 2.2017 1.3717 0.9610 1.0397 1.1501 1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3043.34156371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78113954
PAW double counting = 5871.98062664 -5810.51613155
entropy T*S EENTRO = 0.01359864
eigenvalues EBANDS = -566.88581120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33915249 eV
energy without entropy = -91.35275113 energy(sigma->0) = -91.34368537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3191386E-02 (-0.5415282E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0579314 magnetization
Broyden mixing:
rms(total) = 0.31643E-02 rms(broyden)= 0.31626E-02
rms(prec ) = 0.53902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9380
5.5820 2.6664 2.3855 1.5981 0.9143 1.0721 1.0721 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3043.86042205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78472398
PAW double counting = 5876.69107351 -5815.22664362
entropy T*S EENTRO = 0.01364164
eigenvalues EBANDS = -566.37370648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34234388 eV
energy without entropy = -91.35598552 energy(sigma->0) = -91.34689109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1624709E-02 (-0.1342904E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0575455 magnetization
Broyden mixing:
rms(total) = 0.32514E-02 rms(broyden)= 0.32510E-02
rms(prec ) = 0.45748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9779
6.1162 2.7399 2.1320 2.1320 0.9625 0.9625 1.2174 1.2174 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3044.08462285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78887542
PAW double counting = 5878.23444829 -5816.77171085
entropy T*S EENTRO = 0.01362866
eigenvalues EBANDS = -566.15357640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34396859 eV
energy without entropy = -91.35759724 energy(sigma->0) = -91.34851147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1328331E-02 (-0.3516317E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0588208 magnetization
Broyden mixing:
rms(total) = 0.20745E-02 rms(broyden)= 0.20721E-02
rms(prec ) = 0.28299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0032
6.8549 3.1906 2.5262 1.9878 1.1731 0.9496 0.9496 1.1527 1.1527 1.0489
1.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3043.88057704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77219333
PAW double counting = 5869.90457291 -5808.43862390
entropy T*S EENTRO = 0.01359889
eigenvalues EBANDS = -566.34545026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34529692 eV
energy without entropy = -91.35889580 energy(sigma->0) = -91.34982988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2564445E-03 (-0.4303211E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0586439 magnetization
Broyden mixing:
rms(total) = 0.13076E-02 rms(broyden)= 0.13075E-02
rms(prec ) = 0.17207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
7.0267 3.2960 2.5267 2.1225 1.4305 1.1066 1.1066 1.1382 1.1382 0.9339
0.9339 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3043.92818733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77481668
PAW double counting = 5872.18500665 -5810.72010988
entropy T*S EENTRO = 0.01361989
eigenvalues EBANDS = -566.29968853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34555336 eV
energy without entropy = -91.35917325 energy(sigma->0) = -91.35009332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2196273E-03 (-0.4380132E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0585696 magnetization
Broyden mixing:
rms(total) = 0.10428E-02 rms(broyden)= 0.10422E-02
rms(prec ) = 0.13236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
7.3356 4.0430 2.5111 2.4601 1.7841 1.1356 1.1356 1.0595 1.0595 0.9132
0.9132 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3043.89697406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77337444
PAW double counting = 5871.85490157 -5810.38987836
entropy T*S EENTRO = 0.01362948
eigenvalues EBANDS = -566.32981521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34577299 eV
energy without entropy = -91.35940247 energy(sigma->0) = -91.35031615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1129865E-03 (-0.1064225E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0584457 magnetization
Broyden mixing:
rms(total) = 0.51499E-03 rms(broyden)= 0.51487E-03
rms(prec ) = 0.66811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9942
7.5408 4.2462 2.6573 2.3745 1.8853 1.0186 1.0186 1.1594 1.1594 1.0818
1.0818 0.9174 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3043.89426281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77370548
PAW double counting = 5872.51438496 -5811.04964706
entropy T*S EENTRO = 0.01362408
eigenvalues EBANDS = -566.33267978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34588597 eV
energy without entropy = -91.35951005 energy(sigma->0) = -91.35042733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3244101E-04 (-0.1128847E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0582980 magnetization
Broyden mixing:
rms(total) = 0.24734E-03 rms(broyden)= 0.24659E-03
rms(prec ) = 0.34622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9912
7.6685 4.4521 2.6083 2.6083 1.6509 1.6509 0.9893 0.9893 1.1693 1.1693
1.1121 1.1121 0.9092 0.9092 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3043.90669019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77465321
PAW double counting = 5872.93566658 -5811.47110441
entropy T*S EENTRO = 0.01361811
eigenvalues EBANDS = -566.32105087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34591842 eV
energy without entropy = -91.35953653 energy(sigma->0) = -91.35045779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.2507323E-04 (-0.3327828E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0583144 magnetization
Broyden mixing:
rms(total) = 0.21487E-03 rms(broyden)= 0.21483E-03
rms(prec ) = 0.27680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0212
7.9199 4.9249 2.9006 2.6884 1.9985 1.9494 0.9828 0.9828 1.1664 1.1664
1.0953 1.0953 0.9224 0.9224 0.8121 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3043.89811529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77414832
PAW double counting = 5872.87011737 -5811.40547428
entropy T*S EENTRO = 0.01361993
eigenvalues EBANDS = -566.32922868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34594349 eV
energy without entropy = -91.35956342 energy(sigma->0) = -91.35048347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6637858E-05 (-0.1216236E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0583144 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.99383796
-Hartree energ DENC = -3043.89941591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77425072
PAW double counting = 5872.93684320 -5811.47220499
entropy T*S EENTRO = 0.01362098
eigenvalues EBANDS = -566.32803327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34595013 eV
energy without entropy = -91.35957111 energy(sigma->0) = -91.35049045
--------------------------------------------------------------------------------------------------------
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 -79.6859 2 -79.6750 3 -79.7618 4 -79.7300 5 -93.1646
6 -93.1182 7 -93.2235 8 -93.0937 9 -39.6880 10 -39.6753
11 -39.6780 12 -39.6297 13 -39.7664 14 -39.7486 15 -40.3883
16 -39.6256 17 -39.6227 18 -40.3984
E-fermi : -5.7157 XC(G=0): -2.5956 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3146 2.00000
2 -23.7915 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
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-16.761 20.566 0.055 0.026 -0.002 -0.070 -0.033 0.003
-0.044 0.055 -10.249 0.013 -0.036 12.661 -0.017 0.049
-0.021 0.026 0.013 -10.255 0.065 -0.017 12.668 -0.086
0.002 -0.002 -0.036 0.065 -10.342 0.049 -0.086 12.784
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-0.002 0.003 0.049 -0.086 12.784 -0.065 0.116 -15.725
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.152 0.069 -0.006 0.062 0.028 -0.002
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0.152 0.142 2.264 -0.028 0.072 0.279 -0.018 0.050
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-0.002 -0.001 0.050 -0.088 0.407 0.014 -0.025 0.076
------------------------ 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 77.39999 1259.30866 -260.71693 -80.73408 -58.02452 -724.92187
Hartree 785.79198 1707.86735 550.24099 -59.05207 -40.30322 -469.29286
E(xc) -204.58510 -203.97976 -204.65508 -0.05990 -0.09921 -0.63102
Local -1443.81675 -3527.36621 -874.59890 138.62447 94.99140 1169.65346
n-local 15.35423 14.32375 14.87605 0.06502 0.47272 0.65388
augment 7.59818 6.96315 7.88193 0.04892 0.03971 0.79090
Kinetic 751.75183 732.53017 756.14003 1.02740 2.95083 23.62731
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9725947 -2.8198274 -3.2988653 -0.0802536 0.0277143 -0.1201940
in kB -4.7626238 -4.5178635 -5.2853673 -0.1285805 0.0444032 -0.1925721
external PRESSURE = -4.8552848 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.189E+03 0.588E+02 0.353E+02 -.207E+03 -.673E+02 -.895E+00 0.178E+02 0.853E+01 0.119E-03 0.370E-03 0.226E-03
-.118E+03 -.399E+02 0.166E+03 0.121E+03 0.407E+02 -.185E+03 -.215E+01 -.995E+00 0.185E+02 0.202E-03 0.223E-03 -.295E-03
0.701E+02 0.521E+02 -.189E+03 -.648E+02 -.563E+02 0.208E+03 -.536E+01 0.443E+01 -.184E+02 0.211E-04 -.679E-04 0.586E-03
0.977E+02 -.157E+03 0.201E+02 -.111E+03 0.167E+03 -.284E+02 0.134E+02 -.109E+02 0.857E+01 0.108E-03 0.110E-03 0.346E-04
0.113E+03 0.140E+03 -.253E+02 -.116E+03 -.143E+03 0.256E+02 0.261E+01 0.214E+01 -.338E+00 -.559E-03 0.534E-03 0.828E-03
-.168E+03 0.760E+02 0.409E+02 0.171E+03 -.770E+02 -.408E+02 -.330E+01 0.116E+01 -.125E+00 0.463E-03 0.614E-03 -.272E-03
0.111E+03 -.876E+02 -.129E+03 -.113E+03 0.893E+02 0.131E+03 0.192E+01 -.177E+01 -.247E+01 0.167E-03 -.591E-03 0.168E-03
-.814E+02 -.151E+03 0.584E+02 0.832E+02 0.154E+03 -.590E+02 -.164E+01 -.281E+01 0.491E+00 0.101E-03 -.177E-03 -.101E-03
0.805E+01 0.400E+02 -.330E+02 -.795E+01 -.424E+02 0.351E+02 -.113E+00 0.244E+01 -.208E+01 -.496E-04 -.260E-04 0.709E-04
0.459E+02 0.168E+02 0.246E+02 -.483E+02 -.170E+02 -.265E+02 0.249E+01 0.170E+00 0.191E+01 -.679E-04 0.147E-04 0.329E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.422E+02 -.120E+01 0.146E+01 0.261E+01 0.534E-04 0.565E-05 -.773E-04
-.460E+02 0.680E+01 -.281E+02 0.481E+02 -.665E+01 0.304E+02 -.210E+01 -.199E+00 -.232E+01 0.558E-04 0.464E-04 0.358E-04
0.513E+02 -.142E+02 -.872E+01 -.544E+02 0.146E+02 0.842E+01 0.315E+01 -.472E+00 0.286E+00 -.312E-04 -.291E-04 0.544E-04
-.490E+01 -.247E+02 -.484E+02 0.606E+01 0.260E+02 0.511E+02 -.117E+01 -.129E+01 -.268E+01 0.149E-04 -.451E-05 0.538E-04
0.541E+01 -.125E+02 0.290E+02 -.432E+01 0.143E+02 -.337E+02 -.108E+01 -.169E+01 0.467E+01 0.359E-04 -.202E-05 0.215E-04
0.283E+00 -.319E+02 0.433E+02 -.917E+00 0.336E+02 -.459E+02 0.619E+00 -.168E+01 0.268E+01 0.348E-04 0.291E-04 -.478E-04
-.399E+02 -.320E+02 -.194E+02 0.421E+02 0.334E+02 0.212E+02 -.218E+01 -.139E+01 -.179E+01 -.187E-05 0.373E-05 0.512E-06
0.160E+02 -.430E+01 -.130E+02 -.172E+02 0.258E+01 0.177E+02 0.110E+01 0.173E+01 -.466E+01 0.417E-04 0.156E-04 0.521E-05
-----------------------------------------------------------------------------------------------
-.408E+01 -.818E+01 -.134E+02 0.284E-13 0.131E-12 0.959E-13 0.407E+01 0.815E+01 0.134E+02 0.708E-03 0.107E-02 0.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72462 2.11833 4.94025 -0.152639 0.012771 0.109531
5.59991 4.51774 4.02085 0.019414 -0.163544 0.019565
3.29648 3.54962 6.74560 -0.059519 0.225781 0.047449
3.68056 5.86095 5.38147 -0.244611 -0.138159 0.259803
3.36027 2.16312 5.86468 0.077484 -0.110024 -0.091045
6.02844 2.98683 4.45104 0.046461 0.118610 -0.052808
2.96130 5.16459 6.69528 0.138324 -0.043940 -0.178904
5.06533 5.98909 4.51340 0.145838 0.099243 -0.149451
3.40869 1.03123 6.82581 -0.009184 0.001527 -0.024428
2.17575 2.08770 4.96012 0.046085 -0.007210 0.027216
6.58449 2.31457 3.25161 0.011376 -0.001232 -0.005183
7.02375 3.07878 5.55817 -0.011833 -0.050540 0.010602
1.49590 5.38160 6.56326 0.012694 -0.014764 -0.009796
3.50422 5.76723 7.94141 0.000246 -0.012617 0.003456
3.23540 8.77640 4.13199 0.004412 0.081908 -0.065593
4.77915 6.76919 3.28379 -0.014087 0.007273 0.036886
6.10160 6.64274 5.36286 0.026348 -0.013389 -0.001065
3.07501 8.52548 4.81901 -0.036810 0.008306 0.063766
-----------------------------------------------------------------------------------
total drift: -0.011899 -0.028561 -0.012857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3459501264 eV
energy without entropy= -91.3595711083 energy(sigma->0) = -91.35049045
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.213
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.972 0.005 4.214
5 0.672 0.953 0.303 1.929
6 0.672 0.956 0.306 1.934
7 0.672 0.951 0.299 1.922
8 0.673 0.960 0.309 1.942
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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.251
User time (sec): 156.511
System time (sec): 0.740
Elapsed time (sec): 157.409
Maximum memory used (kb): 889472.
Average memory used (kb): N/A
Minor page faults: 154175
Major page faults: 0
Voluntary context switches: 2276