./iterations/neb0_image09_iter246_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:59:23
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 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.405- 8 1.64 6 1.64
3 0.323 0.350 0.675- 5 1.64 7 1.65
4 0.375 0.580 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.296 0.557- 6 1.49
13 0.156 0.544 0.660- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.315 0.915 0.433- 18 0.75
16 0.475 0.673 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.859 0.467- 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)
0.472468120 0.214871710 0.494182210
0.570264930 0.451035330 0.405332630
0.322524920 0.349750190 0.675495660
0.375413850 0.579835590 0.542543110
0.333384800 0.215041860 0.581710230
0.606580480 0.295804230 0.445581110
0.300508760 0.512876750 0.672517080
0.511797870 0.596983420 0.452377090
0.334160820 0.097169810 0.671928700
0.219038990 0.210637520 0.486280540
0.658932490 0.228383580 0.324351190
0.705925570 0.295692770 0.556550280
0.155770260 0.543621470 0.659625770
0.358297710 0.567030880 0.798258080
0.315383000 0.915469630 0.433402760
0.475361170 0.672877000 0.330313700
0.614776460 0.666852400 0.534007880
0.279495960 0.858583800 0.466599630
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)
0.47246812 0.21487171 0.49418221
0.57026493 0.45103533 0.40533263
0.32252492 0.34975019 0.67549566
0.37541385 0.57983559 0.54254311
0.33338480 0.21504186 0.58171023
0.60658048 0.29580423 0.44558111
0.30050876 0.51287675 0.67251708
0.51179787 0.59698342 0.45237709
0.33416082 0.09716981 0.67192870
0.21903899 0.21063752 0.48628054
0.65893249 0.22838358 0.32435119
0.70592557 0.29569277 0.55655028
0.15577026 0.54362147 0.65962577
0.35829771 0.56703088 0.79825808
0.31538300 0.91546963 0.43340276
0.47536117 0.67287700 0.33031370
0.61477646 0.66685240 0.53400788
0.27949596 0.85858380 0.46659963
position of ions in cartesian coordinates (Angst):
4.72468120 2.14871710 4.94182210
5.70264930 4.51035330 4.05332630
3.22524920 3.49750190 6.75495660
3.75413850 5.79835590 5.42543110
3.33384800 2.15041860 5.81710230
6.06580480 2.95804230 4.45581110
3.00508760 5.12876750 6.72517080
5.11797870 5.96983420 4.52377090
3.34160820 0.97169810 6.71928700
2.19038990 2.10637520 4.86280540
6.58932490 2.28383580 3.24351190
7.05925570 2.95692770 5.56550280
1.55770260 5.43621470 6.59625770
3.58297710 5.67030880 7.98258080
3.15383000 9.15469630 4.33402760
4.75361170 6.72877000 3.30313700
6.14776460 6.66852400 5.34007880
2.79495960 8.58583800 4.66599630
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4063 (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) : 0.3742199E+03 (-0.1428266E+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 = 1067.87598048
-Hartree energ DENC = -2859.00653185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06199713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02026485
eigenvalues EBANDS = -267.45667204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.21985656 eV
energy without entropy = 374.19959171 energy(sigma->0) = 374.21310161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709117E+03 (-0.3582862E+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 = 1067.87598048
-Hartree energ DENC = -2859.00653185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06199713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146035
eigenvalues EBANDS = -638.34957646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30814763 eV
energy without entropy = 3.30668728 energy(sigma->0) = 3.30766085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000711E+03 (-0.9974228E+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 = 1067.87598048
-Hartree energ DENC = -2859.00653185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06199713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01437758
eigenvalues EBANDS = -738.43362956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76298824 eV
energy without entropy = -96.77736581 energy(sigma->0) = -96.76778076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4525213E+01 (-0.4514616E+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 = 1067.87598048
-Hartree energ DENC = -2859.00653185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06199713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01775690
eigenvalues EBANDS = -742.96222147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28820083 eV
energy without entropy = -101.30595773 energy(sigma->0) = -101.29411979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8852236E-01 (-0.8848375E-01)
number of electron 49.9999910 magnetization
augmentation part 2.7026320 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01
rms(prec ) = 0.27767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -2859.00653185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06199713
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01740724
eigenvalues EBANDS = -743.05039417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37672319 eV
energy without entropy = -101.39413043 energy(sigma->0) = -101.38252560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8690107E+01 (-0.3097983E+01)
number of electron 49.9999921 magnetization
augmentation part 2.1336450 magnetization
Broyden mixing:
rms(total) = 0.11920E+01 rms(broyden)= 0.11916E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -2961.12302973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91303316
PAW double counting = 3159.73262882 -3098.12967498
entropy T*S EENTRO = 0.01775087
eigenvalues EBANDS = -637.60845573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68661592 eV
energy without entropy = -92.70436679 energy(sigma->0) = -92.69253288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8743586E+00 (-0.1717435E+00)
number of electron 49.9999923 magnetization
augmentation part 2.0479221 magnetization
Broyden mixing:
rms(total) = 0.47969E+00 rms(broyden)= 0.47962E+00
rms(prec ) = 0.58334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1127 1.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -2987.54352611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10271452
PAW double counting = 4881.17722205 -4819.70111999
entropy T*S EENTRO = 0.01550167
eigenvalues EBANDS = -612.37418114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81225733 eV
energy without entropy = -91.82775899 energy(sigma->0) = -91.81742455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3767536E+00 (-0.5447863E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0664490 magnetization
Broyden mixing:
rms(total) = 0.16239E+00 rms(broyden)= 0.16238E+00
rms(prec ) = 0.22111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1940 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3003.19242146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41328653
PAW double counting = 5655.54803237 -5594.08556763
entropy T*S EENTRO = 0.01411320
eigenvalues EBANDS = -597.64407843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43550375 eV
energy without entropy = -91.44961695 energy(sigma->0) = -91.44020815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8071373E-01 (-0.1323807E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0688565 magnetization
Broyden mixing:
rms(total) = 0.42282E-01 rms(broyden)= 0.42261E-01
rms(prec ) = 0.84954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
2.4275 1.0976 1.0976 1.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3018.86916069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41574895
PAW double counting = 5956.40292831 -5894.99329111
entropy T*S EENTRO = 0.01409293
eigenvalues EBANDS = -582.83624008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35479002 eV
energy without entropy = -91.36888295 energy(sigma->0) = -91.35948766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8088925E-02 (-0.4416676E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0581654 magnetization
Broyden mixing:
rms(total) = 0.30054E-01 rms(broyden)= 0.30042E-01
rms(prec ) = 0.52911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
2.4737 2.4737 0.9454 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3028.64564714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80051843
PAW double counting = 5968.82008962 -5907.42584527
entropy T*S EENTRO = 0.01446560
eigenvalues EBANDS = -573.42141401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34670109 eV
energy without entropy = -91.36116669 energy(sigma->0) = -91.35152296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4356905E-02 (-0.1196576E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0650693 magnetization
Broyden mixing:
rms(total) = 0.13235E-01 rms(broyden)= 0.13227E-01
rms(prec ) = 0.29165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
2.7976 1.9363 1.9363 0.9482 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3029.90707507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71482964
PAW double counting = 5892.31721950 -5830.87741000
entropy T*S EENTRO = 0.01440695
eigenvalues EBANDS = -572.12416070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35105800 eV
energy without entropy = -91.36546495 energy(sigma->0) = -91.35586031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3241378E-02 (-0.2842929E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0656939 magnetization
Broyden mixing:
rms(total) = 0.10837E-01 rms(broyden)= 0.10836E-01
rms(prec ) = 0.19017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7659
3.5378 2.5280 2.0310 1.1489 1.1489 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3032.89877655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81155402
PAW double counting = 5907.34467403 -5845.90110506
entropy T*S EENTRO = 0.01437725
eigenvalues EBANDS = -569.23615472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35429937 eV
energy without entropy = -91.36867662 energy(sigma->0) = -91.35909179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3480572E-02 (-0.1332575E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0635292 magnetization
Broyden mixing:
rms(total) = 0.42302E-02 rms(broyden)= 0.42276E-02
rms(prec ) = 0.87820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8412
4.2827 2.5376 2.1597 1.4112 0.9465 1.0573 1.1671 1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3034.47160974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82583592
PAW double counting = 5906.82679665 -5845.38400990
entropy T*S EENTRO = 0.01443154
eigenvalues EBANDS = -567.68035610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35777995 eV
energy without entropy = -91.37221148 energy(sigma->0) = -91.36259046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3333100E-02 (-0.6743912E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0629503 magnetization
Broyden mixing:
rms(total) = 0.34747E-02 rms(broyden)= 0.34722E-02
rms(prec ) = 0.56715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
5.4199 2.6562 2.2789 1.5177 0.9230 1.0855 1.0855 1.0600 1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3035.09851316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83168220
PAW double counting = 5912.75866429 -5851.31726949
entropy T*S EENTRO = 0.01446853
eigenvalues EBANDS = -567.06127710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36111305 eV
energy without entropy = -91.37558158 energy(sigma->0) = -91.36593589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1262981E-02 (-0.1225782E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0626179 magnetization
Broyden mixing:
rms(total) = 0.32040E-02 rms(broyden)= 0.32037E-02
rms(prec ) = 0.46490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
6.1825 2.8166 2.3156 1.9374 1.2069 1.2069 0.9525 0.9525 1.1203 1.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3035.26063786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83484959
PAW double counting = 5914.03759294 -5852.59735365
entropy T*S EENTRO = 0.01445414
eigenvalues EBANDS = -566.90241286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36237603 eV
energy without entropy = -91.37683017 energy(sigma->0) = -91.36719407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1468297E-02 (-0.3420886E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0637097 magnetization
Broyden mixing:
rms(total) = 0.18298E-02 rms(broyden)= 0.18273E-02
rms(prec ) = 0.26154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0338
6.9298 3.2692 2.5609 2.0062 1.1606 1.1606 1.2512 0.9490 0.9490 1.0675
1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3035.13595350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82187711
PAW double counting = 5908.13359895 -5846.69078217
entropy T*S EENTRO = 0.01442806
eigenvalues EBANDS = -567.01814445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36384432 eV
energy without entropy = -91.37827239 energy(sigma->0) = -91.36865368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3762729E-03 (-0.6672128E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0637329 magnetization
Broyden mixing:
rms(total) = 0.12258E-02 rms(broyden)= 0.12254E-02
rms(prec ) = 0.16009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
7.0510 3.4410 2.5752 2.2011 1.6344 1.0605 1.0605 1.1321 1.1321 0.9392
0.9392 0.8396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3035.15202267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82219829
PAW double counting = 5909.02285092 -5847.58057746
entropy T*S EENTRO = 0.01444334
eigenvalues EBANDS = -567.00224469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36422060 eV
energy without entropy = -91.37866394 energy(sigma->0) = -91.36903504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2187677E-03 (-0.3229064E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0636321 magnetization
Broyden mixing:
rms(total) = 0.87264E-03 rms(broyden)= 0.87236E-03
rms(prec ) = 0.10812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0476
7.3215 4.1661 2.6353 2.4481 1.8111 1.1605 1.1605 1.0813 1.0813 0.9125
0.9125 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3035.12084769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82083144
PAW double counting = 5908.33631619 -5846.89394930
entropy T*S EENTRO = 0.01444542
eigenvalues EBANDS = -567.03236710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36443936 eV
energy without entropy = -91.37888478 energy(sigma->0) = -91.36925450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8308058E-04 (-0.1017022E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0634532 magnetization
Broyden mixing:
rms(total) = 0.37020E-03 rms(broyden)= 0.37000E-03
rms(prec ) = 0.49399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0530
7.6046 4.4186 2.7474 2.4167 1.9234 1.0268 1.0268 1.1851 1.1851 1.1521
1.1521 0.9776 0.9776 0.9484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3035.13032527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82170430
PAW double counting = 5909.23902960 -5847.79700244
entropy T*S EENTRO = 0.01444651
eigenvalues EBANDS = -567.02350682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36452245 eV
energy without entropy = -91.37896896 energy(sigma->0) = -91.36933795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3378619E-04 (-0.6205864E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0633791 magnetization
Broyden mixing:
rms(total) = 0.17011E-03 rms(broyden)= 0.16978E-03
rms(prec ) = 0.23943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0671
7.8376 4.6568 2.7137 2.7137 1.9461 1.8678 1.0106 1.0106 1.1573 1.1573
1.0989 1.0989 0.9266 0.9266 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3035.13444566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82221875
PAW double counting = 5909.48365432 -5848.04168904
entropy T*S EENTRO = 0.01444294
eigenvalues EBANDS = -567.01986922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36455623 eV
energy without entropy = -91.37899917 energy(sigma->0) = -91.36937054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1486262E-04 (-0.2761091E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0633914 magnetization
Broyden mixing:
rms(total) = 0.21486E-03 rms(broyden)= 0.21481E-03
rms(prec ) = 0.26800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0584
7.9555 4.8461 2.7958 2.7958 2.1400 1.8600 1.0568 1.0568 1.1867 1.1867
1.0968 1.0968 0.9256 0.9256 1.0048 1.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3035.13025705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82195927
PAW double counting = 5909.47074734 -5848.02872355
entropy T*S EENTRO = 0.01444249
eigenvalues EBANDS = -567.02387127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36457109 eV
energy without entropy = -91.37901359 energy(sigma->0) = -91.36938526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2734296E-05 (-0.5787433E-07)
number of electron 49.9999924 magnetization
augmentation part 2.0633914 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.87598048
-Hartree energ DENC = -3035.12994483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82193193
PAW double counting = 5909.44776371 -5848.00571727
entropy T*S EENTRO = 0.01444344
eigenvalues EBANDS = -567.02418248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36457383 eV
energy without entropy = -91.37901726 energy(sigma->0) = -91.36938831
--------------------------------------------------------------------------------------------------------
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 -79.7013 2 -79.7207 3 -79.7351 4 -79.7489 5 -93.1402
6 -93.1402 7 -93.1704 8 -93.1444 9 -39.6698 10 -39.6453
11 -39.6929 12 -39.6509 13 -39.7076 14 -39.7118 15 -40.4221
16 -39.6853 17 -39.6644 18 -40.4248
E-fermi : -5.7147 XC(G=0): -2.6021 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3268 2.00000
2 -23.8045 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.572 0.049 0.024 -0.002 -0.062 -0.030 0.003
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-0.019 0.024 0.012 -10.254 0.064 -0.017 12.667 -0.086
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.050 -0.087 0.416 0.014 -0.025 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 126.96855 1234.28032 -293.37500 -37.14888 -36.66357 -733.40938
Hartree 824.41633 1681.12214 529.58889 -32.97662 -23.55890 -473.60091
E(xc) -204.58624 -203.97941 -204.85760 0.05644 -0.08646 -0.66337
Local -1530.12292 -3472.41762 -826.25578 72.46452 56.96553 1181.43199
n-local 14.86736 13.96079 15.39562 -0.45537 0.31894 1.00452
augment 7.63465 6.97361 7.96693 0.00825 0.04856 0.79286
Kinetic 750.44984 729.76851 761.01762 -1.90583 3.05835 24.30041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8393774 -2.7586075 -2.9862666 0.0425059 0.0824521 -0.1438759
in kB -4.5491861 -4.4197785 -4.7845286 0.0681020 0.1321029 -0.2305147
external PRESSURE = -4.5844977 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 0.183E+03 0.576E+02 0.351E+02 -.199E+03 -.653E+02 -.817E+00 0.159E+02 0.769E+01 0.741E-04 0.110E-03 0.129E-03
-.129E+03 -.444E+02 0.159E+03 0.133E+03 0.459E+02 -.177E+03 -.425E+01 -.160E+01 0.175E+02 0.898E-04 0.173E-03 -.335E-03
0.836E+02 0.569E+02 -.187E+03 -.814E+02 -.624E+02 0.206E+03 -.224E+01 0.561E+01 -.190E+02 -.597E-04 -.411E-04 0.413E-03
0.886E+02 -.158E+03 0.165E+02 -.101E+03 0.168E+03 -.246E+02 0.122E+02 -.985E+01 0.809E+01 -.527E-04 0.233E-03 -.112E-04
0.114E+03 0.139E+03 -.181E+02 -.116E+03 -.141E+03 0.180E+02 0.262E+01 0.237E+01 0.103E+00 -.379E-03 0.171E-03 0.449E-03
-.166E+03 0.804E+02 0.412E+02 0.170E+03 -.817E+02 -.411E+02 -.325E+01 0.142E+01 -.103E+00 0.278E-03 0.464E-03 -.204E-03
0.105E+03 -.912E+02 -.131E+03 -.107E+03 0.929E+02 0.134E+03 0.174E+01 -.178E+01 -.227E+01 0.158E-03 -.913E-04 -.764E-04
-.761E+02 -.154E+03 0.603E+02 0.777E+02 0.157E+03 -.609E+02 -.163E+01 -.302E+01 0.621E+00 -.145E-03 -.193E-03 0.249E-04
0.926E+01 0.408E+02 -.311E+02 -.924E+01 -.434E+02 0.331E+02 -.165E-01 0.256E+01 -.195E+01 -.379E-04 -.405E-04 0.485E-04
0.451E+02 0.154E+02 0.269E+02 -.475E+02 -.155E+02 -.289E+02 0.242E+01 0.106E+00 0.203E+01 -.441E-04 -.121E-05 0.180E-04
-.289E+02 0.257E+02 0.400E+02 0.301E+02 -.271E+02 -.426E+02 -.114E+01 0.147E+01 0.264E+01 0.315E-04 -.243E-05 -.558E-04
-.453E+02 0.926E+01 -.282E+02 0.475E+02 -.925E+01 0.305E+02 -.211E+01 0.126E-01 -.235E+01 0.415E-04 0.252E-04 0.294E-04
0.506E+02 -.168E+02 -.899E+01 -.538E+02 0.175E+02 0.872E+01 0.312E+01 -.664E+00 0.283E+00 -.157E-05 -.370E-05 0.336E-04
-.647E+01 -.235E+02 -.488E+02 0.772E+01 0.246E+02 0.515E+02 -.124E+01 -.116E+01 -.271E+01 0.101E-04 0.155E-04 0.310E-04
-.733E-01 -.131E+02 0.183E+02 0.251E+01 0.169E+02 -.206E+02 -.242E+01 -.382E+01 0.225E+01 0.140E-04 -.386E-04 0.287E-04
0.294E+01 -.319E+02 0.430E+02 -.373E+01 0.336E+02 -.457E+02 0.804E+00 -.165E+01 0.266E+01 0.535E-05 0.156E-04 -.188E-04
-.389E+02 -.331E+02 -.183E+02 0.412E+02 0.346E+02 0.201E+02 -.219E+01 -.149E+01 -.173E+01 -.287E-04 0.356E-05 0.357E-05
0.221E+02 0.811E+01 -.222E+01 -.246E+02 -.120E+02 0.447E+01 0.243E+01 0.385E+01 -.223E+01 0.490E-04 0.999E-05 0.154E-04
-----------------------------------------------------------------------------------------------
-.402E+01 -.822E+01 -.114E+02 -.888E-13 -.444E-13 0.284E-13 0.400E+01 0.821E+01 0.114E+02 0.371E-05 0.809E-03 0.523E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72468 2.14872 4.94182 -0.063682 -0.035140 0.033747
5.70265 4.51035 4.05333 0.023403 -0.058797 -0.005872
3.22525 3.49750 6.75496 0.003753 0.059439 -0.000183
3.75414 5.79836 5.42543 -0.019475 -0.016803 0.008551
3.33385 2.15042 5.81710 -0.000138 -0.051337 -0.026246
6.06580 2.95804 4.45581 -0.004678 0.028022 -0.016985
3.00509 5.12877 6.72517 -0.000611 -0.034629 -0.018500
5.11798 5.96983 4.52377 -0.014660 0.024715 0.016490
3.34161 0.97170 6.71929 0.013359 0.016885 0.016036
2.19039 2.10638 4.86281 -0.001055 0.009429 0.006799
6.58932 2.28384 3.24351 0.007226 -0.003211 -0.023499
7.05926 2.95693 5.56550 0.021893 0.016043 0.012203
1.55770 5.43621 6.59626 -0.030163 0.001937 0.006926
3.58298 5.67031 7.98258 0.012321 0.012206 0.012923
3.15383 9.15470 4.33403 0.015849 0.034926 -0.032290
4.75361 6.72877 3.30314 0.018326 0.001915 -0.012886
6.14776 6.66852 5.34008 0.037109 0.019728 0.005884
2.79496 8.58584 4.66600 -0.018778 -0.025329 0.016903
-----------------------------------------------------------------------------------
total drift: -0.016533 -0.012263 0.015162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3645738283 eV
energy without entropy= -91.3790172644 energy(sigma->0) = -91.36938831
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.976 0.005 4.216
5 0.672 0.955 0.306 1.933
6 0.671 0.957 0.308 1.936
7 0.673 0.956 0.306 1.935
8 0.672 0.957 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.096
User time (sec): 158.256
System time (sec): 0.840
Elapsed time (sec): 159.404
Maximum memory used (kb): 886976.
Average memory used (kb): N/A
Minor page faults: 131965
Major page faults: 0
Voluntary context switches: 4271