./iterations/neb0_image06_iter260_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 08:38:26
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 0.473 0.240 0.491- 6 1.63 5 1.64
2 0.578 0.485 0.501- 6 1.63 8 1.64
3 0.279 0.354 0.641- 7 1.63 5 1.64
4 0.329 0.578 0.506- 7 1.66 8 1.74
5 0.327 0.218 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.608 0.328 0.465- 12 1.48 11 1.49 2 1.63 1 1.63
7 0.281 0.517 0.653- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.490 0.615 0.452- 16 1.48 17 1.52 2 1.64 4 1.74
9 0.338 0.111 0.666- 5 1.49
10 0.230 0.185 0.455- 5 1.49
11 0.647 0.320 0.322- 6 1.49
12 0.715 0.283 0.557- 6 1.48
13 0.146 0.551 0.706- 7 1.49
14 0.383 0.571 0.746- 7 1.48
15 0.391 0.802 0.519-
16 0.474 0.631 0.306- 8 1.48
17 0.594 0.720 0.488- 8 1.52
18 0.327 0.764 0.494-
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)
0.473124020 0.239603420 0.490894730
0.577860550 0.484665850 0.500532510
0.279319210 0.353916750 0.641467600
0.328714560 0.578226950 0.505862120
0.327350570 0.217927930 0.563137750
0.608052520 0.328191650 0.465282090
0.281050000 0.516865190 0.652644000
0.490430570 0.614657480 0.452385050
0.337740110 0.110939310 0.666244560
0.229574920 0.184608110 0.455462560
0.646636450 0.319640030 0.321914970
0.715315410 0.283350480 0.556665770
0.145878540 0.551424080 0.706096730
0.382747100 0.571089110 0.745902720
0.391039850 0.802029390 0.518742230
0.473892870 0.631155780 0.306168050
0.594077710 0.720004430 0.487857130
0.327281050 0.764222090 0.493797650
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)
0.47312402 0.23960342 0.49089473
0.57786055 0.48466585 0.50053251
0.27931921 0.35391675 0.64146760
0.32871456 0.57822695 0.50586212
0.32735057 0.21792793 0.56313775
0.60805252 0.32819165 0.46528209
0.28105000 0.51686519 0.65264400
0.49043057 0.61465748 0.45238505
0.33774011 0.11093931 0.66624456
0.22957492 0.18460811 0.45546256
0.64663645 0.31964003 0.32191497
0.71531541 0.28335048 0.55666577
0.14587854 0.55142408 0.70609673
0.38274710 0.57108911 0.74590272
0.39103985 0.80202939 0.51874223
0.47389287 0.63115578 0.30616805
0.59407771 0.72000443 0.48785713
0.32728105 0.76422209 0.49379765
position of ions in cartesian coordinates (Angst):
4.73124020 2.39603420 4.90894730
5.77860550 4.84665850 5.00532510
2.79319210 3.53916750 6.41467600
3.28714560 5.78226950 5.05862120
3.27350570 2.17927930 5.63137750
6.08052520 3.28191650 4.65282090
2.81050000 5.16865190 6.52644000
4.90430570 6.14657480 4.52385050
3.37740110 1.10939310 6.66244560
2.29574920 1.84608110 4.55462560
6.46636450 3.19640030 3.21914970
7.15315410 2.83350480 5.56665770
1.45878540 5.51424080 7.06096730
3.82747100 5.71089110 7.45902720
3.91039850 8.02029390 5.18742230
4.73892870 6.31155780 3.06168050
5.94077710 7.20004430 4.87857130
3.27281050 7.64222090 4.93797650
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1335
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3741736E+03 (-0.1431991E+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 = 1169.76038939
-Hartree energ DENC = -2961.39500301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53584180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00453390
eigenvalues EBANDS = -267.44792030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.17359196 eV
energy without entropy = 374.17812587 energy(sigma->0) = 374.17510326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3689654E+03 (-0.3564457E+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 = 1169.76038939
-Hartree energ DENC = -2961.39500301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53584180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00229135
eigenvalues EBANDS = -636.42018456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.20815296 eV
energy without entropy = 5.20586161 energy(sigma->0) = 5.20738918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1002908E+03 (-0.9990774E+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 = 1169.76038939
-Hartree energ DENC = -2961.39500301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53584180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02054700
eigenvalues EBANDS = -736.72919358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.08260041 eV
energy without entropy = -95.10314741 energy(sigma->0) = -95.08944941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4823757E+01 (-0.4809096E+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 = 1169.76038939
-Hartree energ DENC = -2961.39500301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53584180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03039023
eigenvalues EBANDS = -741.56279373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90635734 eV
energy without entropy = -99.93674757 energy(sigma->0) = -99.91648742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1007785E+00 (-0.1007305E+00)
number of electron 50.0000065 magnetization
augmentation part 2.6877242 magnetization
Broyden mixing:
rms(total) = 0.22506E+01 rms(broyden)= 0.22496E+01
rms(prec ) = 0.27530E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -2961.39500301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53584180
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03004597
eigenvalues EBANDS = -741.66322799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00713586 eV
energy without entropy = -100.03718183 energy(sigma->0) = -100.01715118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8567303E+01 (-0.3012378E+01)
number of electron 50.0000054 magnetization
augmentation part 2.1215774 magnetization
Broyden mixing:
rms(total) = 0.11768E+01 rms(broyden)= 0.11764E+01
rms(prec ) = 0.13079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3062.93739982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21946663
PAW double counting = 3130.44045045 -3068.79454097
entropy T*S EENTRO = 0.01630888
eigenvalues EBANDS = -636.77965829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43983252 eV
energy without entropy = -91.45614141 energy(sigma->0) = -91.44526882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8226651E+00 (-0.1761140E+00)
number of electron 50.0000051 magnetization
augmentation part 2.0301703 magnetization
Broyden mixing:
rms(total) = 0.48037E+00 rms(broyden)= 0.48030E+00
rms(prec ) = 0.58558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
1.1231 1.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3089.74055079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.32066839
PAW double counting = 4812.15473926 -4750.62768714
entropy T*S EENTRO = 0.01448923
eigenvalues EBANDS = -611.13436693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61716738 eV
energy without entropy = -90.63165661 energy(sigma->0) = -90.62199712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3743456E+00 (-0.5477252E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0531080 magnetization
Broyden mixing:
rms(total) = 0.16925E+00 rms(broyden)= 0.16924E+00
rms(prec ) = 0.23091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1844 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3105.13706620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53222810
PAW double counting = 5529.72327198 -5468.18919114
entropy T*S EENTRO = 0.01344288
eigenvalues EBANDS = -596.58104801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24282181 eV
energy without entropy = -90.25626469 energy(sigma->0) = -90.24730277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9165204E-01 (-0.1313325E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0537427 magnetization
Broyden mixing:
rms(total) = 0.43236E-01 rms(broyden)= 0.43216E-01
rms(prec ) = 0.87630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.3701 1.0853 1.0853 1.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3121.76569597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54654105
PAW double counting = 5831.23004563 -5769.75118805
entropy T*S EENTRO = 0.01338624
eigenvalues EBANDS = -580.81979924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15116977 eV
energy without entropy = -90.16455601 energy(sigma->0) = -90.15563185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9782990E-02 (-0.3403090E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0455661 magnetization
Broyden mixing:
rms(total) = 0.28565E-01 rms(broyden)= 0.28555E-01
rms(prec ) = 0.55482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
2.5092 2.5092 0.9689 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3130.24821481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87728063
PAW double counting = 5847.65257510 -5786.18398191
entropy T*S EENTRO = 0.01350112
eigenvalues EBANDS = -572.64808750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14138678 eV
energy without entropy = -90.15488790 energy(sigma->0) = -90.14588715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4077144E-02 (-0.1144438E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0521634 magnetization
Broyden mixing:
rms(total) = 0.17459E-01 rms(broyden)= 0.17450E-01
rms(prec ) = 0.33027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
2.6490 2.0713 1.0340 1.2264 1.1569 1.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3133.38176811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85978644
PAW double counting = 5767.18052991 -5705.66877337
entropy T*S EENTRO = 0.01353825
eigenvalues EBANDS = -569.54431762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14546392 eV
energy without entropy = -90.15900217 energy(sigma->0) = -90.14997667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1493054E-02 (-0.3692770E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0481232 magnetization
Broyden mixing:
rms(total) = 0.91213E-02 rms(broyden)= 0.91165E-02
rms(prec ) = 0.22066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
3.1150 2.5033 1.6352 0.9505 1.1436 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3135.77800556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96144446
PAW double counting = 5795.10865207 -5733.60553283
entropy T*S EENTRO = 0.01357509
eigenvalues EBANDS = -567.24263079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14695698 eV
energy without entropy = -90.16053206 energy(sigma->0) = -90.15148201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4428298E-02 (-0.2884977E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0498928 magnetization
Broyden mixing:
rms(total) = 0.86946E-02 rms(broyden)= 0.86907E-02
rms(prec ) = 0.14085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6436
3.3858 2.3160 2.3160 0.9366 1.1273 1.1273 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3137.53006221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95253832
PAW double counting = 5775.36737189 -5713.84710235
entropy T*S EENTRO = 0.01359703
eigenvalues EBANDS = -565.50326854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15138527 eV
energy without entropy = -90.16498231 energy(sigma->0) = -90.15591762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1992871E-02 (-0.5229842E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0492183 magnetization
Broyden mixing:
rms(total) = 0.37631E-02 rms(broyden)= 0.37618E-02
rms(prec ) = 0.79196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7885
4.7884 2.6442 2.1706 0.9360 1.0739 1.1185 1.1185 1.1232 1.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3138.27608196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97170326
PAW double counting = 5782.47983764 -5720.96246685
entropy T*S EENTRO = 0.01357882
eigenvalues EBANDS = -564.77548964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15337814 eV
energy without entropy = -90.16695696 energy(sigma->0) = -90.15790442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3105503E-02 (-0.6780799E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0484739 magnetization
Broyden mixing:
rms(total) = 0.36281E-02 rms(broyden)= 0.36251E-02
rms(prec ) = 0.56288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8815
5.8578 2.7454 2.3672 1.7054 0.9336 0.9336 1.0942 1.0942 1.0418 1.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3138.83038618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97538855
PAW double counting = 5785.81449088 -5724.29926494
entropy T*S EENTRO = 0.01357680
eigenvalues EBANDS = -564.22582935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15648365 eV
energy without entropy = -90.17006045 energy(sigma->0) = -90.16100925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.1757478E-02 (-0.2077705E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0483598 magnetization
Broyden mixing:
rms(total) = 0.19745E-02 rms(broyden)= 0.19740E-02
rms(prec ) = 0.29908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9907
6.6930 3.1129 2.5836 1.9507 1.0973 1.0973 1.1252 1.1252 1.2450 0.9090
0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3138.97012822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97474929
PAW double counting = 5788.57430130 -5727.06009238
entropy T*S EENTRO = 0.01358667
eigenvalues EBANDS = -564.08619836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15824113 eV
energy without entropy = -90.17182780 energy(sigma->0) = -90.16277002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9194878E-03 (-0.2077917E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0489377 magnetization
Broyden mixing:
rms(total) = 0.18311E-02 rms(broyden)= 0.18296E-02
rms(prec ) = 0.23932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0303
7.2013 3.6143 2.5718 2.1637 1.5722 1.0703 1.0703 1.1104 1.1104 0.9157
0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3138.86689754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96655337
PAW double counting = 5785.98738975 -5724.47218081
entropy T*S EENTRO = 0.01358702
eigenvalues EBANDS = -564.18315299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15916061 eV
energy without entropy = -90.17274763 energy(sigma->0) = -90.16368962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.2745861E-03 (-0.3105277E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0488964 magnetization
Broyden mixing:
rms(total) = 0.82415E-03 rms(broyden)= 0.82392E-03
rms(prec ) = 0.10786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0314
7.4826 3.9079 2.6236 2.3237 1.6526 1.1155 1.1155 1.1128 1.1128 1.0744
1.0744 0.9187 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3138.83565585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96507051
PAW double counting = 5785.22201656 -5723.70680548
entropy T*S EENTRO = 0.01358289
eigenvalues EBANDS = -564.21318442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15943520 eV
energy without entropy = -90.17301809 energy(sigma->0) = -90.16396283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9618345E-04 (-0.3721322E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0487992 magnetization
Broyden mixing:
rms(total) = 0.63740E-03 rms(broyden)= 0.63639E-03
rms(prec ) = 0.83178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
7.5722 4.1510 2.5380 2.5380 1.1253 1.1253 1.5291 1.4696 1.1358 1.1358
1.0157 1.0157 0.9780 0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3138.83421867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96538079
PAW double counting = 5785.46396765 -5723.94866716
entropy T*S EENTRO = 0.01358063
eigenvalues EBANDS = -564.21511520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15953138 eV
energy without entropy = -90.17311201 energy(sigma->0) = -90.16405826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.4562623E-04 (-0.6666387E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0488126 magnetization
Broyden mixing:
rms(total) = 0.18935E-03 rms(broyden)= 0.18909E-03
rms(prec ) = 0.26435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0274
7.8405 4.6128 2.8170 2.5952 1.8650 1.1015 1.1015 1.4020 1.1358 1.1358
1.0456 1.0456 0.9388 0.9096 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3138.82198032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96488681
PAW double counting = 5785.41989440 -5723.90447955
entropy T*S EENTRO = 0.01358259
eigenvalues EBANDS = -564.22702153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15957701 eV
energy without entropy = -90.17315960 energy(sigma->0) = -90.16410454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1400879E-04 (-0.2807501E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0487831 magnetization
Broyden mixing:
rms(total) = 0.13515E-03 rms(broyden)= 0.13504E-03
rms(prec ) = 0.18421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
7.9003 4.6609 2.7428 2.6701 1.9249 1.6498 1.1575 1.1575 1.1421 1.1421
1.1158 1.1158 0.9460 0.9460 0.9083 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3138.83018104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96544812
PAW double counting = 5785.59292325 -5724.07759621
entropy T*S EENTRO = 0.01358200
eigenvalues EBANDS = -564.21930771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15959102 eV
energy without entropy = -90.17317302 energy(sigma->0) = -90.16411835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.8369721E-05 (-0.1291713E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0487831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.76038939
-Hartree energ DENC = -3138.83578238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96572350
PAW double counting = 5785.68257102 -5724.16727833
entropy T*S EENTRO = 0.01358113
eigenvalues EBANDS = -564.21395492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15959939 eV
energy without entropy = -90.17318051 energy(sigma->0) = -90.16412643
--------------------------------------------------------------------------------------------------------
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 -79.6702 2 -79.6587 3 -79.6646 4 -79.4806 5 -93.1242
6 -93.0515 7 -93.0976 8 -93.4039 9 -39.6393 10 -39.6160
11 -39.6649 12 -39.6806 13 -39.7679 14 -39.5805 15 -40.6533
16 -39.7371 17 -39.6656 18 -40.9500
E-fermi : -5.6621 XC(G=0): -2.5609 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2943 2.00000
2 -23.7843 2.00000
3 -23.6404 2.00000
4 -23.0968 2.00000
5 -14.2080 2.00000
6 -13.1154 2.00000
7 -12.8979 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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-16.760 20.565 0.040 0.028 -0.005 -0.050 -0.036 0.006
-0.031 0.040 -10.245 0.012 -0.051 12.655 -0.016 0.068
-0.022 0.028 0.012 -10.233 0.050 -0.016 12.638 -0.066
0.004 -0.005 -0.051 0.050 -10.350 0.068 -0.066 12.795
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0.028 -0.036 -0.016 12.638 -0.066 0.021 -15.528 0.089
-0.004 0.006 0.068 -0.066 12.795 -0.092 0.089 -15.738
total augmentation occupancy for first ion, spin component: 1
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0.115 0.102 2.283 -0.029 0.107 0.285 -0.017 0.070
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-0.006 -0.003 0.070 -0.066 0.429 0.020 -0.019 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 506.26980 1274.39234 -610.90392 -22.54303 -76.02494 -555.37470
Hartree 1133.09390 1712.92150 292.81235 -25.06764 -56.01135 -366.88570
E(xc) -204.27817 -203.83591 -205.07576 -0.01615 0.03956 -0.43022
Local -2211.66884 -3546.53144 -276.39752 48.05380 133.10774 908.13441
n-local 15.49566 13.89684 15.49354 1.63715 -1.25772 0.10822
augment 7.15003 7.05901 7.97045 -0.22092 0.07854 0.46562
Kinetic 740.06985 737.06177 765.54753 -4.22843 0.35258 15.32210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3347065 2.4971612 -3.0202702 -2.3852112 0.2844129 1.3397248
in kB -10.1493231 4.0008951 -4.8390085 -3.8215313 0.4556800 2.1464766
external PRESSURE = -3.6624789 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
-----------------------------------------------------------------------------------------------
-.501E+02 0.186E+03 0.774E+02 0.515E+02 -.199E+03 -.865E+02 -.154E+01 0.126E+02 0.903E+01 0.423E-04 -.512E-03 -.294E-03
-.193E+03 -.688E+02 -.260E+02 0.205E+03 0.750E+02 0.425E+02 -.119E+02 -.629E+01 -.165E+02 0.576E-04 0.166E-03 0.121E-03
0.147E+03 0.744E+02 -.151E+03 -.157E+03 -.802E+02 0.164E+03 0.101E+02 0.558E+01 -.127E+02 -.245E-03 -.247E-04 0.461E-03
0.146E+03 -.119E+03 0.970E+02 -.162E+03 0.123E+03 -.117E+03 0.163E+02 -.463E+01 0.194E+02 0.143E-03 0.174E-03 0.134E-04
0.952E+02 0.162E+03 -.784E+01 -.970E+02 -.165E+03 0.782E+01 0.174E+01 0.258E+01 0.249E-02 0.493E-03 0.339E-03 -.705E-05
-.172E+03 0.800E+02 0.635E+02 0.175E+03 -.800E+02 -.642E+02 -.252E+01 -.102E+00 0.697E+00 -.596E-03 -.413E-03 0.742E-04
0.953E+02 -.926E+02 -.147E+03 -.942E+02 0.942E+02 0.150E+03 -.851E+00 -.161E+01 -.312E+01 -.101E-03 -.607E-03 0.471E-03
-.531E+02 -.155E+03 0.877E+02 0.588E+02 0.154E+03 -.930E+02 -.626E+01 -.644E-01 0.535E+01 0.312E-03 0.170E-03 -.140E-03
0.536E+01 0.402E+02 -.333E+02 -.513E+01 -.425E+02 0.354E+02 -.218E+00 0.226E+01 -.221E+01 0.112E-04 -.643E-04 0.396E-04
0.379E+02 0.244E+02 0.320E+02 -.400E+02 -.251E+02 -.342E+02 0.206E+01 0.698E+00 0.229E+01 0.193E-04 -.269E-04 -.258E-04
-.266E+02 0.113E+02 0.489E+02 0.275E+02 -.116E+02 -.519E+02 -.825E+00 0.159E+00 0.306E+01 0.635E-05 -.399E-04 -.731E-04
-.448E+02 0.204E+02 -.221E+02 0.473E+02 -.214E+02 0.242E+02 -.235E+01 0.964E+00 -.201E+01 0.205E-04 -.266E-04 0.365E-04
0.443E+02 -.181E+02 -.270E+02 -.471E+02 0.189E+02 0.278E+02 0.283E+01 -.657E+00 -.123E+01 -.187E-04 -.113E-04 0.867E-04
-.168E+02 -.238E+02 -.502E+02 0.191E+02 0.248E+02 0.525E+02 -.217E+01 -.120E+01 -.198E+01 0.135E-04 0.358E-04 0.819E-04
-.112E+02 -.402E+02 -.818E+01 0.142E+02 0.431E+02 0.948E+01 -.364E+01 -.239E+01 -.161E+01 0.205E-04 0.791E-04 0.103E-04
-.232E+01 -.185E+02 0.538E+02 0.183E+01 0.187E+02 -.571E+02 0.327E+00 -.399E+00 0.318E+01 0.239E-04 0.619E-04 -.766E-04
-.351E+02 -.396E+02 -.188E+01 0.364E+02 0.416E+02 0.290E+01 -.218E+01 -.195E+01 -.566E+00 -.381E-04 0.644E-04 -.293E-04
0.304E+02 -.324E+02 0.114E+02 -.337E+02 0.313E+02 -.125E+02 0.401E+01 0.225E+01 0.140E+01 0.253E-04 0.108E-03 0.423E-05
-----------------------------------------------------------------------------------------------
-.294E+01 -.780E+01 -.250E+01 -.284E-13 0.391E-13 0.142E-13 0.294E+01 0.779E+01 0.251E+01 0.190E-03 -.528E-03 0.754E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73124 2.39603 4.90895 -0.093400 -0.290787 -0.028991
5.77861 4.84666 5.00533 0.145324 -0.067534 -0.041085
2.79319 3.53917 6.41468 -0.007909 -0.263252 0.158412
3.28715 5.78227 5.05862 0.942372 -0.270522 -0.152834
3.27351 2.17928 5.63138 0.036291 0.039044 -0.020475
6.08053 3.28192 4.65282 -0.008176 -0.112895 -0.044885
2.81050 5.16865 6.52644 0.272405 -0.027498 -0.026365
4.90431 6.14657 4.52385 -0.533061 -0.320368 0.015020
3.37740 1.10939 6.66245 0.011581 -0.016152 -0.082770
2.29575 1.84608 4.55463 0.018723 -0.000547 0.101055
6.46636 3.19640 3.21915 0.002136 -0.135406 -0.026774
7.15315 2.83350 5.56666 0.114966 -0.095423 0.037525
1.45879 5.51424 7.06097 0.033826 0.224903 -0.456945
3.82747 5.71089 7.45903 0.118931 -0.189404 0.335262
3.91040 8.02029 5.18742 -0.641363 0.552951 -0.314297
4.73893 6.31156 3.06168 -0.164558 -0.145413 -0.135130
5.94078 7.20004 4.87857 -0.871518 0.047816 0.446310
3.27281 7.64222 4.93798 0.623429 1.070485 0.236965
-----------------------------------------------------------------------------------
total drift: -0.006670 -0.008583 0.009559
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1595993883 eV
energy without entropy= -90.1731805147 energy(sigma->0) = -90.16412643
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.005 4.222
2 1.239 2.979 0.006 4.224
3 1.235 2.981 0.005 4.221
4 1.247 2.927 0.006 4.180
5 0.671 0.952 0.308 1.931
6 0.675 0.969 0.317 1.960
7 0.672 0.960 0.304 1.936
8 0.670 0.915 0.273 1.857
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.148 0.001 0.000 0.148
18 0.149 0.002 0.000 0.150
--------------------------------------------------
tot 9.16 15.68 1.22 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 157.399
User time (sec): 156.603
System time (sec): 0.796
Elapsed time (sec): 157.599
Maximum memory used (kb): 885616.
Average memory used (kb): N/A
Minor page faults: 169018
Major page faults: 0
Voluntary context switches: 4303