iterations/neb0_image09_iter109_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 01:33:47
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 0.214 0.494- 6 1.64 5 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.354 0.676- 7 1.64 5 1.65
4 0.370 0.583 0.539- 8 1.64 7 1.64
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.339 0.101 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.882 0.415- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.481- 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)
0.471958960 0.214408400 0.494313280
0.561476150 0.452150290 0.401183780
0.327381050 0.353568120 0.676106310
0.369937570 0.582899270 0.539498750
0.335414260 0.216149830 0.585650080
0.603325770 0.299443340 0.444743030
0.296941330 0.515027110 0.670319910
0.507348460 0.598887820 0.451188260
0.339096950 0.101223350 0.679597690
0.218089410 0.210357080 0.494125330
0.658952270 0.231915930 0.324995420
0.702035350 0.306824510 0.556137560
0.150641130 0.538231230 0.656938650
0.351403050 0.574988610 0.795041020
0.322941600 0.881769000 0.414916580
0.476475760 0.678344650 0.329844010
0.611822570 0.664015720 0.534981290
0.304844510 0.852313700 0.481477010
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)
0.47195896 0.21440840 0.49431328
0.56147615 0.45215029 0.40118378
0.32738105 0.35356812 0.67610631
0.36993757 0.58289927 0.53949875
0.33541426 0.21614983 0.58565008
0.60332577 0.29944334 0.44474303
0.29694133 0.51502711 0.67031991
0.50734846 0.59888782 0.45118826
0.33909695 0.10122335 0.67959769
0.21808941 0.21035708 0.49412533
0.65895227 0.23191593 0.32499542
0.70203535 0.30682451 0.55613756
0.15064113 0.53823123 0.65693865
0.35140305 0.57498861 0.79504102
0.32294160 0.88176900 0.41491658
0.47647576 0.67834465 0.32984401
0.61182257 0.66401572 0.53498129
0.30484451 0.85231370 0.48147701
position of ions in cartesian coordinates (Angst):
4.71958960 2.14408400 4.94313280
5.61476150 4.52150290 4.01183780
3.27381050 3.53568120 6.76106310
3.69937570 5.82899270 5.39498750
3.35414260 2.16149830 5.85650080
6.03325770 2.99443340 4.44743030
2.96941330 5.15027110 6.70319910
5.07348460 5.98887820 4.51188260
3.39096950 1.01223350 6.79597690
2.18089410 2.10357080 4.94125330
6.58952270 2.31915930 3.24995420
7.02035350 3.06824510 5.56137560
1.50641130 5.38231230 6.56938650
3.51403050 5.74988610 7.95041020
3.22941600 8.81769000 4.14916580
4.76475760 6.78344650 3.29844010
6.11822570 6.64015720 5.34981290
3.04844510 8.52313700 4.81477010
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4066 (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) : 0.3748736E+03 (-0.1428280E+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 = 1079.38482406
-Hartree energ DENC = -2870.36490121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10128591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01870444
eigenvalues EBANDS = -266.99113432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.87359685 eV
energy without entropy = 374.85489242 energy(sigma->0) = 374.86736204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723727E+03 (-0.3600308E+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 = 1079.38482406
-Hartree energ DENC = -2870.36490121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10128591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00395670
eigenvalues EBANDS = -639.34910705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.50087639 eV
energy without entropy = 2.49691969 energy(sigma->0) = 2.49955749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9922224E+02 (-0.9888719E+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 = 1079.38482406
-Hartree energ DENC = -2870.36490121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10128591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01436766
eigenvalues EBANDS = -738.58175955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72136515 eV
energy without entropy = -96.73573281 energy(sigma->0) = -96.72615437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4534437E+01 (-0.4525074E+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 = 1079.38482406
-Hartree energ DENC = -2870.36490121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10128591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851510
eigenvalues EBANDS = -743.12034438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25580253 eV
energy without entropy = -101.27431764 energy(sigma->0) = -101.26197423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8952575E-01 (-0.8948640E-01)
number of electron 50.0000031 magnetization
augmentation part 2.7003313 magnetization
Broyden mixing:
rms(total) = 0.22723E+01 rms(broyden)= 0.22714E+01
rms(prec ) = 0.27754E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -2870.36490121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10128591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01819572
eigenvalues EBANDS = -743.20955075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34532828 eV
energy without entropy = -101.36352400 energy(sigma->0) = -101.35139352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8670337E+01 (-0.3086682E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1326815 magnetization
Broyden mixing:
rms(total) = 0.11926E+01 rms(broyden)= 0.11922E+01
rms(prec ) = 0.13250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -2972.41989307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93663965
PAW double counting = 3160.23701011 -3098.63086819
entropy T*S EENTRO = 0.01704313
eigenvalues EBANDS = -637.83489776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67499089 eV
energy without entropy = -92.69203402 energy(sigma->0) = -92.68067193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8712885E+00 (-0.1717276E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0461435 magnetization
Broyden mixing:
rms(total) = 0.47975E+00 rms(broyden)= 0.47969E+00
rms(prec ) = 0.58374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1130 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -2998.96600960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12438201
PAW double counting = 4885.99426376 -4824.51628360
entropy T*S EENTRO = 0.01512689
eigenvalues EBANDS = -612.47515712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80370240 eV
energy without entropy = -91.81882929 energy(sigma->0) = -91.80874469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770669E+00 (-0.5424360E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0648914 magnetization
Broyden mixing:
rms(total) = 0.16326E+00 rms(broyden)= 0.16325E+00
rms(prec ) = 0.22259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1952 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3014.64938262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42684227
PAW double counting = 5657.49467201 -5596.02861909
entropy T*S EENTRO = 0.01397314
eigenvalues EBANDS = -597.70409647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42663550 eV
energy without entropy = -91.44060864 energy(sigma->0) = -91.43129321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8242511E-01 (-0.1316742E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0673857 magnetization
Broyden mixing:
rms(total) = 0.42428E-01 rms(broyden)= 0.42406E-01
rms(prec ) = 0.85929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
2.4411 1.0980 1.0980 1.6931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3030.45386391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42995446
PAW double counting = 5960.84107292 -5899.42758864
entropy T*S EENTRO = 0.01393128
eigenvalues EBANDS = -582.76769175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34421039 eV
energy without entropy = -91.35814167 energy(sigma->0) = -91.34885415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8804875E-02 (-0.4628971E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0565427 magnetization
Broyden mixing:
rms(total) = 0.30555E-01 rms(broyden)= 0.30543E-01
rms(prec ) = 0.53598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
2.4812 2.4812 0.9508 1.1636 1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3040.49385514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82232544
PAW double counting = 5973.59120465 -5912.19334559
entropy T*S EENTRO = 0.01423076
eigenvalues EBANDS = -573.09594089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33540552 eV
energy without entropy = -91.34963628 energy(sigma->0) = -91.34014910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4385609E-02 (-0.1313197E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0639380 magnetization
Broyden mixing:
rms(total) = 0.14150E-01 rms(broyden)= 0.14142E-01
rms(prec ) = 0.29930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
2.8167 1.9426 1.9426 0.9515 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3041.64791817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72508319
PAW double counting = 5892.17263811 -5830.72676663
entropy T*S EENTRO = 0.01416732
eigenvalues EBANDS = -571.89697020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33979113 eV
energy without entropy = -91.35395844 energy(sigma->0) = -91.34451356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2965864E-02 (-0.2994182E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0643534 magnetization
Broyden mixing:
rms(total) = 0.11381E-01 rms(broyden)= 0.11380E-01
rms(prec ) = 0.19566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7840
3.6322 2.5611 1.9951 0.9769 1.0241 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3044.72838226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82602882
PAW double counting = 5908.99709735 -5847.54848314
entropy T*S EENTRO = 0.01413387
eigenvalues EBANDS = -568.92312688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34275699 eV
energy without entropy = -91.35689086 energy(sigma->0) = -91.34746828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3851010E-02 (-0.1547819E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0617694 magnetization
Broyden mixing:
rms(total) = 0.43469E-02 rms(broyden)= 0.43434E-02
rms(prec ) = 0.87817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
4.4932 2.5622 2.1749 1.4581 0.9565 1.0249 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3046.34897672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84138765
PAW double counting = 5910.39310593 -5848.94578690
entropy T*S EENTRO = 0.01417570
eigenvalues EBANDS = -567.32048890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34660800 eV
energy without entropy = -91.36078370 energy(sigma->0) = -91.35133323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3335268E-02 (-0.5716392E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0613443 magnetization
Broyden mixing:
rms(total) = 0.35169E-02 rms(broyden)= 0.35149E-02
rms(prec ) = 0.56038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9168
5.4628 2.6650 2.3385 1.5142 0.9207 1.0929 1.0929 1.0821 1.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3046.97257467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84898078
PAW double counting = 5917.06564320 -5855.61933855
entropy T*S EENTRO = 0.01420648
eigenvalues EBANDS = -566.70683577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34994327 eV
energy without entropy = -91.36414975 energy(sigma->0) = -91.35467876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1500625E-02 (-0.1394093E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0609514 magnetization
Broyden mixing:
rms(total) = 0.33605E-02 rms(broyden)= 0.33602E-02
rms(prec ) = 0.47200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
6.3200 2.8332 2.3932 1.9868 1.2031 1.2031 0.9548 0.9548 1.1188 1.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3047.17034821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85303283
PAW double counting = 5917.70511963 -5856.26032884
entropy T*S EENTRO = 0.01419128
eigenvalues EBANDS = -566.51308582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35144389 eV
energy without entropy = -91.36563517 energy(sigma->0) = -91.35617432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1337283E-02 (-0.3396461E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0621881 magnetization
Broyden mixing:
rms(total) = 0.19321E-02 rms(broyden)= 0.19297E-02
rms(prec ) = 0.26463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0292
6.8959 3.2746 2.5444 1.9727 1.1571 1.1571 1.2406 0.9545 0.9545 1.0850
1.0850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3046.99253057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83751278
PAW double counting = 5910.33108168 -5848.88337264
entropy T*S EENTRO = 0.01416870
eigenvalues EBANDS = -566.67961638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35278117 eV
energy without entropy = -91.36694988 energy(sigma->0) = -91.35750408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3025988E-03 (-0.6005404E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0620824 magnetization
Broyden mixing:
rms(total) = 0.11374E-02 rms(broyden)= 0.11370E-02
rms(prec ) = 0.15100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0202
7.0626 3.5162 2.6265 2.2205 1.6144 1.1329 1.1329 1.1153 1.1153 0.9012
0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3047.01977513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83893115
PAW double counting = 5911.98110941 -5850.53411749
entropy T*S EENTRO = 0.01418740
eigenvalues EBANDS = -566.65339436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35308377 eV
energy without entropy = -91.36727118 energy(sigma->0) = -91.35781291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2490616E-03 (-0.4222639E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0620520 magnetization
Broyden mixing:
rms(total) = 0.10935E-02 rms(broyden)= 0.10932E-02
rms(prec ) = 0.13558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0371
7.3008 4.1568 2.6430 2.4256 1.8450 1.1591 1.1591 1.0790 1.0790 0.9089
0.9089 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3046.97457681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83685654
PAW double counting = 5911.30301713 -5849.85572691
entropy T*S EENTRO = 0.01418960
eigenvalues EBANDS = -566.69706764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35333284 eV
energy without entropy = -91.36752243 energy(sigma->0) = -91.35806270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5880714E-04 (-0.8105942E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0618789 magnetization
Broyden mixing:
rms(total) = 0.50122E-03 rms(broyden)= 0.50107E-03
rms(prec ) = 0.65151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0292
7.5635 4.2750 2.7418 2.3784 1.8682 1.0645 1.0645 1.1626 1.1626 1.1179
1.1179 0.9710 0.9710 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3046.98472349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83785986
PAW double counting = 5912.21451325 -5850.76763467
entropy T*S EENTRO = 0.01418637
eigenvalues EBANDS = -566.68756822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35339164 eV
energy without entropy = -91.36757801 energy(sigma->0) = -91.35812043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3269039E-04 (-0.1418751E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0618397 magnetization
Broyden mixing:
rms(total) = 0.39277E-03 rms(broyden)= 0.39214E-03
rms(prec ) = 0.51231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0052
7.7642 4.5376 2.6478 2.6478 1.8080 1.4899 0.9924 0.9924 1.1343 1.1343
1.1137 1.1137 0.9334 0.9334 0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3046.99005381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83822925
PAW double counting = 5912.32563893 -5850.87881787
entropy T*S EENTRO = 0.01418026
eigenvalues EBANDS = -566.68257635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35342433 eV
energy without entropy = -91.36760459 energy(sigma->0) = -91.35815109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1405253E-04 (-0.2845803E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0618301 magnetization
Broyden mixing:
rms(total) = 0.33074E-03 rms(broyden)= 0.33072E-03
rms(prec ) = 0.42049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9956
7.8869 4.6549 2.7332 2.6082 1.8211 1.8211 1.0489 1.0489 1.1831 1.1831
1.1093 1.1093 0.9369 0.9369 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3046.98814659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83814897
PAW double counting = 5912.57285727 -5851.12610535
entropy T*S EENTRO = 0.01418236
eigenvalues EBANDS = -566.68435029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35343839 eV
energy without entropy = -91.36762075 energy(sigma->0) = -91.35816584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6404104E-05 (-0.2010709E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0618301 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.38482406
-Hartree energ DENC = -3046.98975556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83825135
PAW double counting = 5912.70758209 -5851.26086950
entropy T*S EENTRO = 0.01418445
eigenvalues EBANDS = -566.68281287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35344479 eV
energy without entropy = -91.36762924 energy(sigma->0) = -91.35817294
--------------------------------------------------------------------------------------------------------
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 -79.6916 2 -79.6931 3 -79.7331 4 -79.7434 5 -93.1487
6 -93.1192 7 -93.1723 8 -93.1225 9 -39.6988 10 -39.6641
11 -39.6878 12 -39.6349 13 -39.7114 14 -39.7059 15 -40.4054
16 -39.6725 17 -39.6493 18 -40.4144
E-fermi : -5.7237 XC(G=0): -2.5951 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3296 2.00000
2 -23.8040 2.00000
3 -23.7946 2.00000
4 -23.2467 2.00000
5 -14.2857 2.00000
6 -13.0700 2.00000
7 -13.0263 2.00000
8 -11.0525 2.00000
9 -10.2975 2.00000
10 -9.6778 2.00000
11 -9.4230 2.00000
12 -9.1948 2.00000
13 -9.1604 2.00000
14 -8.9898 2.00000
15 -8.8016 2.00000
16 -8.4832 2.00000
17 -8.1267 2.00000
18 -7.6958 2.00000
19 -7.6145 2.00000
20 -7.1553 2.00000
21 -6.9578 2.00000
22 -6.8391 2.00000
23 -6.2316 2.00194
24 -6.1822 2.00556
25 -5.8868 1.98783
26 0.1917 0.00000
27 0.4043 0.00000
28 0.4990 0.00000
29 0.6045 0.00000
30 0.7536 0.00000
31 1.3033 0.00000
32 1.4105 0.00000
33 1.5156 0.00000
34 1.5310 0.00000
35 1.7774 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8044 2.00000
3 -23.7951 2.00000
4 -23.2472 2.00000
5 -14.2860 2.00000
6 -13.0705 2.00000
7 -13.0265 2.00000
8 -11.0531 2.00000
9 -10.2959 2.00000
10 -9.6799 2.00000
11 -9.4227 2.00000
12 -9.1959 2.00000
13 -9.1613 2.00000
14 -8.9903 2.00000
15 -8.8016 2.00000
16 -8.4837 2.00000
17 -8.1273 2.00000
18 -7.6964 2.00000
19 -7.6156 2.00000
20 -7.1566 2.00000
21 -6.9587 2.00000
22 -6.8402 2.00000
23 -6.2283 2.00209
24 -6.1824 2.00554
25 -5.8941 2.00446
26 0.3237 0.00000
27 0.3437 0.00000
28 0.6017 0.00000
29 0.6746 0.00000
30 0.7197 0.00000
31 0.9415 0.00000
32 1.4341 0.00000
33 1.4775 0.00000
34 1.6808 0.00000
35 1.7234 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8046 2.00000
3 -23.7950 2.00000
4 -23.2472 2.00000
5 -14.2854 2.00000
6 -13.0720 2.00000
7 -13.0267 2.00000
8 -11.0516 2.00000
9 -10.2736 2.00000
10 -9.6547 2.00000
11 -9.5004 2.00000
12 -9.2865 2.00000
13 -9.1554 2.00000
14 -8.9154 2.00000
15 -8.7266 2.00000
16 -8.4837 2.00000
17 -8.1579 2.00000
18 -7.6938 2.00000
19 -7.6149 2.00000
20 -7.1573 2.00000
21 -6.9575 2.00000
22 -6.8523 2.00000
23 -6.2312 2.00195
24 -6.1861 2.00514
25 -5.8830 1.97839
26 0.2736 0.00000
27 0.4760 0.00000
28 0.5183 0.00000
29 0.6524 0.00000
30 0.9387 0.00000
31 1.1072 0.00000
32 1.2816 0.00000
33 1.3664 0.00000
34 1.5824 0.00000
35 1.7002 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8044 2.00000
3 -23.7951 2.00000
4 -23.2472 2.00000
5 -14.2859 2.00000
6 -13.0703 2.00000
7 -13.0265 2.00000
8 -11.0530 2.00000
9 -10.2976 2.00000
10 -9.6782 2.00000
11 -9.4233 2.00000
12 -9.1953 2.00000
13 -9.1614 2.00000
14 -8.9905 2.00000
15 -8.8019 2.00000
16 -8.4828 2.00000
17 -8.1278 2.00000
18 -7.6964 2.00000
19 -7.6154 2.00000
20 -7.1567 2.00000
21 -6.9572 2.00000
22 -6.8399 2.00000
23 -6.2320 2.00192
24 -6.1840 2.00537
25 -5.8887 1.99231
26 0.3157 0.00000
27 0.4285 0.00000
28 0.4905 0.00000
29 0.6606 0.00000
30 0.7468 0.00000
31 0.8678 0.00000
32 1.3080 0.00000
33 1.6395 0.00000
34 1.6667 0.00000
35 1.7594 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8045 2.00000
3 -23.7950 2.00000
4 -23.2472 2.00000
5 -14.2853 2.00000
6 -13.0722 2.00000
7 -13.0267 2.00000
8 -11.0516 2.00000
9 -10.2717 2.00000
10 -9.6564 2.00000
11 -9.4998 2.00000
12 -9.2865 2.00000
13 -9.1560 2.00000
14 -8.9154 2.00000
15 -8.7262 2.00000
16 -8.4837 2.00000
17 -8.1579 2.00000
18 -7.6938 2.00000
19 -7.6149 2.00000
20 -7.1573 2.00000
21 -6.9577 2.00000
22 -6.8524 2.00000
23 -6.2278 2.00211
24 -6.1851 2.00525
25 -5.8897 1.99469
26 0.3444 0.00000
27 0.5406 0.00000
28 0.5814 0.00000
29 0.6698 0.00000
30 0.9202 0.00000
31 1.0554 0.00000
32 1.2330 0.00000
33 1.4031 0.00000
34 1.4709 0.00000
35 1.5158 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8045 2.00000
3 -23.7950 2.00000
4 -23.2472 2.00000
5 -14.2853 2.00000
6 -13.0720 2.00000
7 -13.0267 2.00000
8 -11.0517 2.00000
9 -10.2734 2.00000
10 -9.6547 2.00000
11 -9.5003 2.00000
12 -9.2864 2.00000
13 -9.1561 2.00000
14 -8.9156 2.00000
15 -8.7265 2.00000
16 -8.4827 2.00000
17 -8.1584 2.00000
18 -7.6939 2.00000
19 -7.6149 2.00000
20 -7.1574 2.00000
21 -6.9563 2.00000
22 -6.8520 2.00000
23 -6.2310 2.00196
24 -6.1870 2.00505
25 -5.8841 1.98108
26 0.3863 0.00000
27 0.4171 0.00000
28 0.5748 0.00000
29 0.7036 0.00000
30 0.9116 0.00000
31 1.0299 0.00000
32 1.2270 0.00000
33 1.3511 0.00000
34 1.5196 0.00000
35 1.7166 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8043 2.00000
3 -23.7951 2.00000
4 -23.2473 2.00000
5 -14.2860 2.00000
6 -13.0705 2.00000
7 -13.0265 2.00000
8 -11.0530 2.00000
9 -10.2956 2.00000
10 -9.6797 2.00000
11 -9.4227 2.00000
12 -9.1958 2.00000
13 -9.1618 2.00000
14 -8.9906 2.00000
15 -8.8015 2.00000
16 -8.4827 2.00000
17 -8.1277 2.00000
18 -7.6965 2.00000
19 -7.6156 2.00000
20 -7.1570 2.00000
21 -6.9576 2.00000
22 -6.8398 2.00000
23 -6.2280 2.00210
24 -6.1832 2.00545
25 -5.8953 2.00697
26 0.3235 0.00000
27 0.3903 0.00000
28 0.5488 0.00000
29 0.6965 0.00000
30 0.8639 0.00000
31 1.0488 0.00000
32 1.2027 0.00000
33 1.4278 0.00000
34 1.5862 0.00000
35 1.8054 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3296 2.00000
2 -23.8041 2.00000
3 -23.7947 2.00000
4 -23.2468 2.00000
5 -14.2852 2.00000
6 -13.0720 2.00000
7 -13.0265 2.00000
8 -11.0512 2.00000
9 -10.2712 2.00000
10 -9.6561 2.00000
11 -9.4993 2.00000
12 -9.2861 2.00000
13 -9.1563 2.00000
14 -8.9151 2.00000
15 -8.7259 2.00000
16 -8.4824 2.00000
17 -8.1581 2.00000
18 -7.6932 2.00000
19 -7.6144 2.00000
20 -7.1570 2.00000
21 -6.9563 2.00000
22 -6.8513 2.00000
23 -6.2269 2.00216
24 -6.1858 2.00518
25 -5.8900 1.99552
26 0.3818 0.00000
27 0.5075 0.00000
28 0.5654 0.00000
29 0.6879 0.00000
30 1.0058 0.00000
31 1.1737 0.00000
32 1.2236 0.00000
33 1.3625 0.00000
34 1.5221 0.00000
35 1.6316 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.041 -0.020 0.002 0.052 0.025 -0.003
-16.762 20.568 0.052 0.026 -0.003 -0.066 -0.033 0.004
-0.041 0.052 -10.248 0.013 -0.037 12.659 -0.018 0.050
-0.020 0.026 0.013 -10.255 0.065 -0.018 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.343 0.050 -0.087 12.786
0.052 -0.066 12.659 -0.018 0.050 -15.557 0.024 -0.067
0.025 -0.033 -0.018 12.668 -0.087 0.024 -15.569 0.118
-0.003 0.004 0.050 -0.087 12.786 -0.067 0.118 -15.728
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.145 0.069 -0.008 0.059 0.028 -0.003
0.575 0.140 0.134 0.066 -0.008 0.027 0.013 -0.002
0.145 0.134 2.265 -0.029 0.074 0.279 -0.019 0.051
0.069 0.066 -0.029 2.300 -0.126 -0.019 0.292 -0.089
-0.008 -0.008 0.074 -0.126 2.460 0.051 -0.089 0.410
0.059 0.027 0.279 -0.019 0.051 0.038 -0.005 0.014
0.028 0.013 -0.019 0.292 -0.089 -0.005 0.043 -0.025
-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 84.76305 1247.24553 -252.62588 -69.75715 -59.67809 -732.46951
Hartree 792.97416 1697.42788 556.58018 -52.64894 -39.14687 -473.61765
E(xc) -204.65564 -204.07077 -204.73370 -0.03726 -0.10190 -0.64376
Local -1458.32399 -3504.88729 -889.06423 121.89726 94.94691 1181.05960
n-local 15.24481 14.46685 14.85963 -0.03482 0.25984 0.68656
augment 7.62938 6.98138 7.89646 0.03276 0.06938 0.79709
Kinetic 752.05853 732.88654 756.51347 0.38973 3.62943 24.06663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7766499 -2.4168235 -3.0410181 -0.1584211 -0.0213016 -0.1210362
in kB -4.4486855 -3.8721798 -4.8722502 -0.2538187 -0.0341290 -0.1939215
external PRESSURE = -4.3977052 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.188E+03 0.587E+02 0.360E+02 -.205E+03 -.669E+02 -.937E+00 0.168E+02 0.831E+01 -.669E-04 -.262E-03 -.781E-05
-.120E+03 -.415E+02 0.168E+03 0.122E+03 0.427E+02 -.187E+03 -.232E+01 -.113E+01 0.187E+02 0.127E-03 0.183E-03 -.595E-03
0.734E+02 0.551E+02 -.191E+03 -.690E+02 -.601E+02 0.209E+03 -.443E+01 0.497E+01 -.188E+02 -.790E-04 0.535E-05 0.410E-03
0.947E+02 -.156E+03 0.190E+02 -.108E+03 0.166E+03 -.273E+02 0.128E+02 -.999E+01 0.841E+01 -.155E-03 0.215E-03 0.168E-05
0.113E+03 0.141E+03 -.242E+02 -.116E+03 -.143E+03 0.242E+02 0.256E+01 0.223E+01 0.333E-01 -.181E-04 0.106E-03 0.196E-03
-.168E+03 0.781E+02 0.408E+02 0.172E+03 -.790E+02 -.406E+02 -.330E+01 0.957E+00 -.139E+00 -.102E-03 0.389E-03 -.180E-03
0.111E+03 -.899E+02 -.130E+03 -.112E+03 0.915E+02 0.132E+03 0.177E+01 -.155E+01 -.227E+01 0.161E-03 -.113E-04 -.120E-03
-.797E+02 -.153E+03 0.586E+02 0.815E+02 0.156E+03 -.591E+02 -.178E+01 -.288E+01 0.501E+00 -.144E-03 -.339E-03 -.381E-05
0.832E+01 0.404E+02 -.322E+02 -.823E+01 -.429E+02 0.343E+02 -.821E-01 0.248E+01 -.203E+01 -.350E-04 -.534E-04 0.448E-04
0.459E+02 0.165E+02 0.253E+02 -.483E+02 -.167E+02 -.272E+02 0.249E+01 0.130E+00 0.195E+01 -.444E-04 -.121E-05 0.160E-04
-.299E+02 0.255E+02 0.394E+02 0.311E+02 -.270E+02 -.420E+02 -.121E+01 0.146E+01 0.261E+01 0.374E-04 -.106E-04 -.815E-04
-.459E+02 0.726E+01 -.283E+02 0.480E+02 -.713E+01 0.307E+02 -.209E+01 -.154E+00 -.235E+01 0.537E-04 0.339E-04 0.440E-04
0.513E+02 -.148E+02 -.866E+01 -.544E+02 0.153E+02 0.836E+01 0.314E+01 -.497E+00 0.287E+00 -.326E-04 -.451E-05 0.447E-04
-.509E+01 -.247E+02 -.484E+02 0.626E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.268E+01 0.117E-04 0.325E-04 0.480E-04
0.476E+01 -.128E+02 0.281E+02 -.355E+01 0.148E+02 -.327E+02 -.121E+01 -.197E+01 0.450E+01 0.465E-04 -.518E-06 0.218E-04
0.963E+00 -.322E+02 0.428E+02 -.165E+01 0.340E+02 -.454E+02 0.672E+00 -.173E+01 0.265E+01 0.126E-04 0.348E-04 -.493E-04
-.399E+02 -.322E+02 -.191E+02 0.421E+02 0.336E+02 0.209E+02 -.221E+01 -.139E+01 -.177E+01 -.546E-05 0.142E-04 0.189E-04
0.166E+02 -.272E+01 -.124E+02 -.179E+02 0.721E+00 0.169E+02 0.124E+01 0.201E+01 -.449E+01 0.493E-04 0.256E-05 0.280E-04
-----------------------------------------------------------------------------------------------
-.395E+01 -.854E+01 -.134E+02 0.462E-13 0.422E-13 0.107E-13 0.392E+01 0.851E+01 0.134E+02 -.184E-03 0.333E-03 -.164E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71959 2.14408 4.94313 -0.027296 -0.039195 0.025109
5.61476 4.52150 4.01184 0.006538 -0.005816 -0.034574
3.27381 3.53568 6.76106 0.004788 -0.022448 0.021429
3.69938 5.82899 5.39499 -0.106771 -0.004362 0.070678
3.35414 2.16150 5.85650 -0.002355 0.007735 0.003055
6.03326 2.99443 4.44743 0.023928 0.005517 -0.011400
2.96941 5.15027 6.70320 0.006557 0.022364 -0.026619
5.07348 5.98888 4.51188 0.076411 0.021736 -0.065501
3.39097 1.01223 6.79598 0.009846 -0.000408 -0.009349
2.18089 2.10357 4.94125 -0.005193 -0.021190 -0.002457
6.58952 2.31916 3.24995 0.000940 -0.019271 -0.003080
7.02035 3.06825 5.56138 0.018249 -0.021090 0.012627
1.50641 5.38231 6.56939 0.008847 0.007985 -0.015724
3.51403 5.74989 7.95041 0.005897 -0.007003 0.001855
3.22942 8.81769 4.14917 -0.001574 0.060768 -0.026847
4.76476 6.78345 3.29844 -0.015801 -0.013287 0.007848
6.11823 6.64016 5.34981 0.024455 0.010988 0.025370
3.04845 8.52314 4.81477 -0.027466 0.016977 0.027577
-----------------------------------------------------------------------------------
total drift: -0.031214 -0.033839 -0.005906
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3534447893 eV
energy without entropy= -91.3676292361 energy(sigma->0) = -91.35817294
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.216
2 1.236 2.975 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.236 2.976 0.005 4.216
5 0.673 0.955 0.305 1.933
6 0.672 0.958 0.308 1.938
7 0.673 0.956 0.305 1.935
8 0.673 0.959 0.308 1.939
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 0.153 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 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.574
User time (sec): 157.763
System time (sec): 0.812
Elapsed time (sec): 158.735
Maximum memory used (kb): 891752.
Average memory used (kb): N/A
Minor page faults: 155699
Major page faults: 0
Voluntary context switches: 2367