iterations/neb0_image09_iter62_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:22:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.212 0.494- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.64
3 0.329 0.355 0.675- 7 1.65 5 1.65
4 0.368 0.585 0.539- 7 1.64 8 1.64
5 0.336 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 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.340 0.103 0.682- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.150 0.538 0.655- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.76
16 0.476 0.678 0.329- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.76
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)
0.472398380 0.212286090 0.494416990
0.559994350 0.451611110 0.402238780
0.329241090 0.355196790 0.674536160
0.367977540 0.585442480 0.538649800
0.336205160 0.216224180 0.586449370
0.603029060 0.298822110 0.445072020
0.296503090 0.516332330 0.669370400
0.506532410 0.599012040 0.451213570
0.340327180 0.102628420 0.681937380
0.218082680 0.208951960 0.496073000
0.658666960 0.231985800 0.324841280
0.702012180 0.307072600 0.556313130
0.150182980 0.538373340 0.655447420
0.351168870 0.576884440 0.793661290
0.323664800 0.877909090 0.412979170
0.476294350 0.677902050 0.329330750
0.610509100 0.663785860 0.536199210
0.307296000 0.852097270 0.482328260
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)
0.47239838 0.21228609 0.49441699
0.55999435 0.45161111 0.40223878
0.32924109 0.35519679 0.67453616
0.36797754 0.58544248 0.53864980
0.33620516 0.21622418 0.58644937
0.60302906 0.29882211 0.44507202
0.29650309 0.51633233 0.66937040
0.50653241 0.59901204 0.45121357
0.34032718 0.10262842 0.68193738
0.21808268 0.20895196 0.49607300
0.65866696 0.23198580 0.32484128
0.70201218 0.30707260 0.55631313
0.15018298 0.53837334 0.65544742
0.35116887 0.57688444 0.79366129
0.32366480 0.87790909 0.41297917
0.47629435 0.67790205 0.32933075
0.61050910 0.66378586 0.53619921
0.30729600 0.85209727 0.48232826
position of ions in cartesian coordinates (Angst):
4.72398380 2.12286090 4.94416990
5.59994350 4.51611110 4.02238780
3.29241090 3.55196790 6.74536160
3.67977540 5.85442480 5.38649800
3.36205160 2.16224180 5.86449370
6.03029060 2.98822110 4.45072020
2.96503090 5.16332330 6.69370400
5.06532410 5.99012040 4.51213570
3.40327180 1.02628420 6.81937380
2.18082680 2.08951960 4.96073000
6.58666960 2.31985800 3.24841280
7.02012180 3.07072600 5.56313130
1.50182980 5.38373340 6.55447420
3.51168870 5.76884440 7.93661290
3.23664800 8.77909090 4.12979170
4.76294350 6.77902050 3.29330750
6.10509100 6.63785860 5.36199210
3.07296000 8.52097270 4.82328260
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
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) : 0.3747371E+03 (-0.1428055E+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 = 1079.62153118
-Hartree energ DENC = -2871.03452090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08985317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01648497
eigenvalues EBANDS = -266.68105609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.73711032 eV
energy without entropy = 374.72062536 energy(sigma->0) = 374.73161533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721817E+03 (-0.3598096E+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 = 1079.62153118
-Hartree energ DENC = -2871.03452090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08985317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00533894
eigenvalues EBANDS = -638.85161637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.55540401 eV
energy without entropy = 2.55006508 energy(sigma->0) = 2.55362437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9924002E+02 (-0.9890337E+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 = 1079.62153118
-Hartree energ DENC = -2871.03452090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08985317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01432091
eigenvalues EBANDS = -738.10061354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68461118 eV
energy without entropy = -96.69893209 energy(sigma->0) = -96.68938482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4537359E+01 (-0.4528140E+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 = 1079.62153118
-Hartree energ DENC = -2871.03452090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08985317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830238
eigenvalues EBANDS = -742.64195417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22197034 eV
energy without entropy = -101.24027272 energy(sigma->0) = -101.22807113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8993627E-01 (-0.8989744E-01)
number of electron 49.9999982 magnetization
augmentation part 2.6983460 magnetization
Broyden mixing:
rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -2871.03452090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08985317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01798945
eigenvalues EBANDS = -742.73157751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31190661 eV
energy without entropy = -101.32989607 energy(sigma->0) = -101.31790310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8648810E+01 (-0.3085613E+01)
number of electron 49.9999985 magnetization
augmentation part 2.1304397 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11895E+01
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -2972.98899744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91394699
PAW double counting = 3156.40171590 -3094.79191914
entropy T*S EENTRO = 0.01669649
eigenvalues EBANDS = -637.47122135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66309617 eV
energy without entropy = -92.67979267 energy(sigma->0) = -92.66866167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8637111E+00 (-0.1719276E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0439711 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.58373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1153 1.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -2999.45810351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09093096
PAW double counting = 4874.27837565 -4812.79402450
entropy T*S EENTRO = 0.01494264
eigenvalues EBANDS = -612.18818871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79938510 eV
energy without entropy = -91.81432774 energy(sigma->0) = -91.80436598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3767957E+00 (-0.5451121E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0632745 magnetization
Broyden mixing:
rms(total) = 0.16284E+00 rms(broyden)= 0.16283E+00
rms(prec ) = 0.22241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1946 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3015.09736572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38872002
PAW double counting = 5644.17557586 -5582.70158296
entropy T*S EENTRO = 0.01386399
eigenvalues EBANDS = -597.45848292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42258935 eV
energy without entropy = -91.43645334 energy(sigma->0) = -91.42721068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8287170E-01 (-0.1305183E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0653822 magnetization
Broyden mixing:
rms(total) = 0.42283E-01 rms(broyden)= 0.42262E-01
rms(prec ) = 0.86003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
2.4485 1.0970 1.0970 1.6940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3030.94871935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39265599
PAW double counting = 5945.95475550 -5884.53401385
entropy T*S EENTRO = 0.01383285
eigenvalues EBANDS = -582.47491116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33971765 eV
energy without entropy = -91.35355049 energy(sigma->0) = -91.34432860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9017816E-02 (-0.4608278E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0546780 magnetization
Broyden mixing:
rms(total) = 0.30497E-01 rms(broyden)= 0.30485E-01
rms(prec ) = 0.53618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6586
2.5042 2.5042 0.9549 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3041.02021912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78630832
PAW double counting = 5959.84030886 -5898.43448648
entropy T*S EENTRO = 0.01412402
eigenvalues EBANDS = -572.77341781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33069983 eV
energy without entropy = -91.34482386 energy(sigma->0) = -91.33540784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4691912E-02 (-0.1398999E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0624861 magnetization
Broyden mixing:
rms(total) = 0.15500E-01 rms(broyden)= 0.15492E-01
rms(prec ) = 0.30538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6784
2.8288 1.9918 1.9918 0.9487 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3042.19874226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68214702
PAW double counting = 5873.31967936 -5811.86459589
entropy T*S EENTRO = 0.01407194
eigenvalues EBANDS = -571.54463429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33539174 eV
energy without entropy = -91.34946368 energy(sigma->0) = -91.34008239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2860206E-02 (-0.3061909E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0625385 magnetization
Broyden mixing:
rms(total) = 0.11403E-01 rms(broyden)= 0.11402E-01
rms(prec ) = 0.19485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
3.6620 2.5470 2.0346 0.9662 1.0236 1.1503 1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3045.29155647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78869251
PAW double counting = 5895.35695136 -5833.90043485
entropy T*S EENTRO = 0.01403060
eigenvalues EBANDS = -568.56261748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33825195 eV
energy without entropy = -91.35228255 energy(sigma->0) = -91.34292882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3849207E-02 (-0.1762810E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0595879 magnetization
Broyden mixing:
rms(total) = 0.44368E-02 rms(broyden)= 0.44324E-02
rms(prec ) = 0.87957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8750
4.4398 2.5274 2.2388 1.4912 0.9591 1.0381 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3046.94105488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80705017
PAW double counting = 5897.17477450 -5835.72021002
entropy T*S EENTRO = 0.01407663
eigenvalues EBANDS = -566.93341993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34210116 eV
energy without entropy = -91.35617778 energy(sigma->0) = -91.34679337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3415210E-02 (-0.5740589E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0596133 magnetization
Broyden mixing:
rms(total) = 0.30998E-02 rms(broyden)= 0.30980E-02
rms(prec ) = 0.52132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
5.5871 2.6800 2.3702 1.6090 0.9161 1.0711 1.0711 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3047.48603689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81031584
PAW double counting = 5902.33660521 -5840.88215901
entropy T*S EENTRO = 0.01411642
eigenvalues EBANDS = -566.39504031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34551637 eV
energy without entropy = -91.35963278 energy(sigma->0) = -91.35022184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1446073E-02 (-0.1369731E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0591214 magnetization
Broyden mixing:
rms(total) = 0.33124E-02 rms(broyden)= 0.33120E-02
rms(prec ) = 0.46255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9799
6.1382 2.7344 2.2139 2.0574 1.2293 1.2293 0.9561 0.9561 1.1423 1.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3047.69621924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81521076
PAW double counting = 5903.79582964 -5842.34316699
entropy T*S EENTRO = 0.01409951
eigenvalues EBANDS = -566.18939850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34696244 eV
energy without entropy = -91.36106195 energy(sigma->0) = -91.35166228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1311856E-02 (-0.3497580E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0603333 magnetization
Broyden mixing:
rms(total) = 0.20515E-02 rms(broyden)= 0.20492E-02
rms(prec ) = 0.28049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
6.8955 3.2339 2.5284 1.9803 1.1538 1.1538 1.2062 0.9550 0.9550 1.0244
1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3047.50249713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79920923
PAW double counting = 5895.66604986 -5834.21030787
entropy T*S EENTRO = 0.01406658
eigenvalues EBANDS = -566.37147735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34827430 eV
energy without entropy = -91.36234088 energy(sigma->0) = -91.35296316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2495861E-03 (-0.4203474E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0602031 magnetization
Broyden mixing:
rms(total) = 0.12848E-02 rms(broyden)= 0.12846E-02
rms(prec ) = 0.16954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9699
7.0242 3.3020 2.5417 2.1367 1.4431 1.1050 1.1050 1.1338 1.1338 0.9210
0.9210 0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3047.54186950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80121373
PAW double counting = 5897.68129278 -5836.22641724
entropy T*S EENTRO = 0.01408708
eigenvalues EBANDS = -566.33351312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34852388 eV
energy without entropy = -91.36261096 energy(sigma->0) = -91.35321958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2431866E-03 (-0.5434271E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0601815 magnetization
Broyden mixing:
rms(total) = 0.11585E-02 rms(broyden)= 0.11578E-02
rms(prec ) = 0.14607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0185
7.3041 4.0457 2.4872 2.4872 1.8038 1.1331 1.1331 1.0592 1.0592 0.9153
0.9153 0.9485 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3047.49922199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79916215
PAW double counting = 5897.25680953 -5835.80164285
entropy T*S EENTRO = 0.01409817
eigenvalues EBANDS = -566.37465446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34876707 eV
energy without entropy = -91.36286524 energy(sigma->0) = -91.35346646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9243630E-04 (-0.9675435E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0600412 magnetization
Broyden mixing:
rms(total) = 0.53630E-03 rms(broyden)= 0.53620E-03
rms(prec ) = 0.69275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
7.6082 4.3071 2.6988 2.4210 1.9142 1.0323 1.0323 1.1598 1.1598 1.0717
1.0717 0.9215 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3047.50114884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79974366
PAW double counting = 5897.88763960 -5836.43284482
entropy T*S EENTRO = 0.01409140
eigenvalues EBANDS = -566.37302288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34885950 eV
energy without entropy = -91.36295090 energy(sigma->0) = -91.35355664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3568928E-04 (-0.1393316E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0599016 magnetization
Broyden mixing:
rms(total) = 0.28223E-03 rms(broyden)= 0.28149E-03
rms(prec ) = 0.38159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0257
7.7442 4.6024 2.6931 2.5719 1.7627 1.7627 0.9824 0.9824 1.1706 1.1706
1.1075 1.1075 0.9145 0.9145 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3047.51534110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80080193
PAW double counting = 5898.36085627 -5836.90629744
entropy T*S EENTRO = 0.01408580
eigenvalues EBANDS = -566.35968302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34889519 eV
energy without entropy = -91.36298099 energy(sigma->0) = -91.35359046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.2184646E-04 (-0.3000840E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0599110 magnetization
Broyden mixing:
rms(total) = 0.20946E-03 rms(broyden)= 0.20943E-03
rms(prec ) = 0.26917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0427
7.9214 4.9274 2.9093 2.6740 2.1582 1.8659 1.0064 1.0064 1.1735 1.1735
1.0885 1.0885 0.9211 0.9211 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3047.51018221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80047533
PAW double counting = 5898.40696392 -5836.95236484
entropy T*S EENTRO = 0.01408762
eigenvalues EBANDS = -566.36457923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34891704 eV
energy without entropy = -91.36300466 energy(sigma->0) = -91.35361291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5392936E-05 (-0.1379672E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0599110 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.62153118
-Hartree energ DENC = -3047.51160660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80058248
PAW double counting = 5898.49451737 -5837.03993548
entropy T*S EENTRO = 0.01408990
eigenvalues EBANDS = -566.36325248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34892243 eV
energy without entropy = -91.36301233 energy(sigma->0) = -91.35361907
--------------------------------------------------------------------------------------------------------
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 -79.6885 2 -79.6967 3 -79.7378 4 -79.7214 5 -93.1498
6 -93.1296 7 -93.1616 8 -93.1254 9 -39.6932 10 -39.6664
11 -39.6911 12 -39.6377 13 -39.7165 14 -39.7091 15 -40.3383
16 -39.6723 17 -39.6471 18 -40.3481
E-fermi : -5.7210 XC(G=0): -2.5955 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3212 2.00000
2 -23.7970 2.00000
3 -23.7870 2.00000
4 -23.2425 2.00000
5 -14.2736 2.00000
6 -13.0433 2.00000
7 -13.0375 2.00000
8 -11.0444 2.00000
9 -10.2945 2.00000
10 -9.6758 2.00000
11 -9.4169 2.00000
12 -9.1933 2.00000
13 -9.1360 2.00000
14 -8.9545 2.00000
15 -8.7971 2.00000
16 -8.4817 2.00000
17 -8.1193 2.00000
18 -7.7011 2.00000
19 -7.5995 2.00000
20 -7.1498 2.00000
21 -6.9655 2.00000
22 -6.8359 2.00000
23 -6.2372 2.00160
24 -6.1787 2.00565
25 -5.8843 1.98810
26 0.1873 0.00000
27 0.4012 0.00000
28 0.4964 0.00000
29 0.6110 0.00000
30 0.7627 0.00000
31 1.3032 0.00000
32 1.4023 0.00000
33 1.4973 0.00000
34 1.5343 0.00000
35 1.7747 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.7974 2.00000
3 -23.7875 2.00000
4 -23.2430 2.00000
5 -14.2738 2.00000
6 -13.0437 2.00000
7 -13.0379 2.00000
8 -11.0449 2.00000
9 -10.2928 2.00000
10 -9.6779 2.00000
11 -9.4166 2.00000
12 -9.1945 2.00000
13 -9.1367 2.00000
14 -8.9550 2.00000
15 -8.7971 2.00000
16 -8.4823 2.00000
17 -8.1199 2.00000
18 -7.7017 2.00000
19 -7.6005 2.00000
20 -7.1511 2.00000
21 -6.9665 2.00000
22 -6.8370 2.00000
23 -6.2335 2.00174
24 -6.1792 2.00560
25 -5.8915 2.00458
26 0.3182 0.00000
27 0.3411 0.00000
28 0.6125 0.00000
29 0.6721 0.00000
30 0.7237 0.00000
31 0.9351 0.00000
32 1.4345 0.00000
33 1.4558 0.00000
34 1.6743 0.00000
35 1.7242 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.7976 2.00000
3 -23.7874 2.00000
4 -23.2430 2.00000
5 -14.2732 2.00000
6 -13.0454 2.00000
7 -13.0380 2.00000
8 -11.0434 2.00000
9 -10.2719 2.00000
10 -9.6541 2.00000
11 -9.4873 2.00000
12 -9.2719 2.00000
13 -9.1439 2.00000
14 -8.8970 2.00000
15 -8.7092 2.00000
16 -8.4821 2.00000
17 -8.1501 2.00000
18 -7.6987 2.00000
19 -7.6000 2.00000
20 -7.1519 2.00000
21 -6.9655 2.00000
22 -6.8504 2.00000
23 -6.2361 2.00164
24 -6.1829 2.00520
25 -5.8805 1.97870
26 0.2682 0.00000
27 0.4767 0.00000
28 0.5220 0.00000
29 0.6630 0.00000
30 0.9398 0.00000
31 1.1103 0.00000
32 1.2745 0.00000
33 1.3395 0.00000
34 1.5789 0.00000
35 1.6836 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.7975 2.00000
3 -23.7875 2.00000
4 -23.2430 2.00000
5 -14.2738 2.00000
6 -13.0436 2.00000
7 -13.0378 2.00000
8 -11.0449 2.00000
9 -10.2945 2.00000
10 -9.6762 2.00000
11 -9.4172 2.00000
12 -9.1938 2.00000
13 -9.1369 2.00000
14 -8.9552 2.00000
15 -8.7974 2.00000
16 -8.4813 2.00000
17 -8.1204 2.00000
18 -7.7017 2.00000
19 -7.6003 2.00000
20 -7.1511 2.00000
21 -6.9649 2.00000
22 -6.8368 2.00000
23 -6.2377 2.00159
24 -6.1804 2.00546
25 -5.8862 1.99265
26 0.3164 0.00000
27 0.4247 0.00000
28 0.4863 0.00000
29 0.6655 0.00000
30 0.7504 0.00000
31 0.8651 0.00000
32 1.3036 0.00000
33 1.6445 0.00000
34 1.6663 0.00000
35 1.7478 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3215 2.00000
2 -23.7976 2.00000
3 -23.7874 2.00000
4 -23.2430 2.00000
5 -14.2731 2.00000
6 -13.0456 2.00000
7 -13.0379 2.00000
8 -11.0434 2.00000
9 -10.2700 2.00000
10 -9.6558 2.00000
11 -9.4866 2.00000
12 -9.2720 2.00000
13 -9.1446 2.00000
14 -8.8970 2.00000
15 -8.7088 2.00000
16 -8.4822 2.00000
17 -8.1501 2.00000
18 -7.6987 2.00000
19 -7.5999 2.00000
20 -7.1520 2.00000
21 -6.9657 2.00000
22 -6.8506 2.00000
23 -6.2322 2.00180
24 -6.1823 2.00526
25 -5.8871 1.99481
26 0.3430 0.00000
27 0.5379 0.00000
28 0.5903 0.00000
29 0.6768 0.00000
30 0.9175 0.00000
31 1.0514 0.00000
32 1.2267 0.00000
33 1.3602 0.00000
34 1.4751 0.00000
35 1.5155 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.7975 2.00000
3 -23.7874 2.00000
4 -23.2430 2.00000
5 -14.2731 2.00000
6 -13.0455 2.00000
7 -13.0379 2.00000
8 -11.0435 2.00000
9 -10.2717 2.00000
10 -9.6541 2.00000
11 -9.4872 2.00000
12 -9.2718 2.00000
13 -9.1446 2.00000
14 -8.8971 2.00000
15 -8.7091 2.00000
16 -8.4812 2.00000
17 -8.1506 2.00000
18 -7.6988 2.00000
19 -7.5999 2.00000
20 -7.1520 2.00000
21 -6.9643 2.00000
22 -6.8501 2.00000
23 -6.2358 2.00165
24 -6.1838 2.00511
25 -5.8816 1.98149
26 0.3826 0.00000
27 0.4252 0.00000
28 0.5727 0.00000
29 0.7103 0.00000
30 0.9104 0.00000
31 1.0315 0.00000
32 1.2185 0.00000
33 1.3350 0.00000
34 1.5040 0.00000
35 1.7062 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.7974 2.00000
3 -23.7874 2.00000
4 -23.2431 2.00000
5 -14.2738 2.00000
6 -13.0437 2.00000
7 -13.0379 2.00000
8 -11.0450 2.00000
9 -10.2926 2.00000
10 -9.6777 2.00000
11 -9.4166 2.00000
12 -9.1944 2.00000
13 -9.1373 2.00000
14 -8.9552 2.00000
15 -8.7970 2.00000
16 -8.4813 2.00000
17 -8.1203 2.00000
18 -7.7018 2.00000
19 -7.6005 2.00000
20 -7.1514 2.00000
21 -6.9654 2.00000
22 -6.8367 2.00000
23 -6.2333 2.00176
24 -6.1800 2.00552
25 -5.8928 2.00721
26 0.3242 0.00000
27 0.3845 0.00000
28 0.5575 0.00000
29 0.6904 0.00000
30 0.8618 0.00000
31 1.0410 0.00000
32 1.2022 0.00000
33 1.4350 0.00000
34 1.5855 0.00000
35 1.7934 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3211 2.00000
2 -23.7971 2.00000
3 -23.7871 2.00000
4 -23.2427 2.00000
5 -14.2730 2.00000
6 -13.0454 2.00000
7 -13.0377 2.00000
8 -11.0429 2.00000
9 -10.2696 2.00000
10 -9.6555 2.00000
11 -9.4861 2.00000
12 -9.2716 2.00000
13 -9.1448 2.00000
14 -8.8967 2.00000
15 -8.7085 2.00000
16 -8.4809 2.00000
17 -8.1504 2.00000
18 -7.6981 2.00000
19 -7.5995 2.00000
20 -7.1517 2.00000
21 -6.9644 2.00000
22 -6.8494 2.00000
23 -6.2313 2.00184
24 -6.1829 2.00520
25 -5.8876 1.99583
26 0.3843 0.00000
27 0.5168 0.00000
28 0.5629 0.00000
29 0.6888 0.00000
30 0.9986 0.00000
31 1.1570 0.00000
32 1.2121 0.00000
33 1.3545 0.00000
34 1.5188 0.00000
35 1.6276 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
13.679 -16.761 -0.043 -0.021 0.002 0.054 0.026 -0.003
-16.761 20.567 0.055 0.026 -0.003 -0.069 -0.033 0.004
-0.043 0.055 -10.249 0.013 -0.036 12.660 -0.017 0.049
-0.021 0.026 0.013 -10.255 0.065 -0.017 12.668 -0.087
0.002 -0.003 -0.036 0.065 -10.342 0.049 -0.087 12.785
0.054 -0.069 12.660 -0.017 0.049 -15.558 0.023 -0.065
0.026 -0.033 -0.017 12.668 -0.087 0.023 -15.569 0.117
-0.003 0.004 0.049 -0.087 12.785 -0.065 0.117 -15.725
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.150 0.070 -0.009 0.061 0.028 -0.004
0.573 0.140 0.140 0.067 -0.008 0.028 0.013 -0.002
0.150 0.140 2.265 -0.028 0.072 0.279 -0.018 0.050
0.070 0.067 -0.028 2.299 -0.125 -0.018 0.292 -0.089
-0.009 -0.008 0.072 -0.125 2.455 0.050 -0.089 0.408
0.061 0.028 0.279 -0.018 0.050 0.039 -0.005 0.014
0.028 0.013 -0.018 0.292 -0.089 -0.005 0.043 -0.025
-0.004 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 78.93593 1261.10413 -260.42063 -80.16821 -60.72200 -726.20572
Hartree 788.06979 1708.73899 550.69809 -58.70554 -40.79749 -470.05399
E(xc) -204.61571 -204.01357 -204.69051 -0.05677 -0.09280 -0.63333
Local -1447.71711 -3529.94891 -875.47239 137.76029 98.04098 1171.64103
n-local 15.37674 14.45493 14.97343 0.00338 0.24327 0.69022
augment 7.60933 6.96508 7.89299 0.05320 0.05821 0.79012
Kinetic 751.94917 732.51539 756.33630 1.04417 3.14821 23.59619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8588131 -2.6509086 -3.1496699 -0.0694823 -0.1216177 -0.1754739
in kB -4.5803256 -4.2472257 -5.0463297 -0.1113229 -0.1948532 -0.2811403
external PRESSURE = -4.6246270 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.189E+03 0.588E+02 0.363E+02 -.207E+03 -.672E+02 -.101E+01 0.176E+02 0.847E+01 0.841E-04 0.800E-04 0.108E-03
-.118E+03 -.407E+02 0.166E+03 0.120E+03 0.416E+02 -.185E+03 -.204E+01 -.965E+00 0.183E+02 0.243E-03 0.203E-03 -.329E-03
0.711E+02 0.535E+02 -.189E+03 -.660E+02 -.580E+02 0.208E+03 -.509E+01 0.452E+01 -.182E+02 -.795E-04 -.360E-04 0.420E-03
0.963E+02 -.157E+03 0.211E+02 -.110E+03 0.168E+03 -.299E+02 0.132E+02 -.108E+02 0.869E+01 0.130E-03 0.302E-04 0.914E-04
0.113E+03 0.140E+03 -.263E+02 -.116E+03 -.143E+03 0.264E+02 0.258E+01 0.229E+01 -.408E-01 0.689E-04 0.226E-03 0.193E-03
-.168E+03 0.768E+02 0.412E+02 0.172E+03 -.778E+02 -.410E+02 -.331E+01 0.101E+01 -.131E+00 -.127E-03 0.117E-03 -.351E-04
0.112E+03 -.879E+02 -.131E+03 -.114E+03 0.896E+02 0.133E+03 0.169E+01 -.176E+01 -.203E+01 0.832E-04 -.310E-03 0.158E-03
-.810E+02 -.152E+03 0.589E+02 0.827E+02 0.154E+03 -.595E+02 -.173E+01 -.293E+01 0.516E+00 0.997E-04 -.116E-03 -.901E-04
0.823E+01 0.400E+02 -.329E+02 -.813E+01 -.425E+02 0.349E+02 -.931E-01 0.246E+01 -.207E+01 -.257E-04 -.190E-04 0.290E-04
0.460E+02 0.168E+02 0.247E+02 -.485E+02 -.170E+02 -.266E+02 0.251E+01 0.164E+00 0.192E+01 -.164E-04 0.542E-05 0.250E-04
-.300E+02 0.252E+02 0.396E+02 0.312E+02 -.267E+02 -.422E+02 -.120E+01 0.145E+01 0.262E+01 0.170E-04 0.491E-06 -.446E-04
-.460E+02 0.699E+01 -.282E+02 0.481E+02 -.685E+01 0.306E+02 -.209E+01 -.175E+00 -.234E+01 0.203E-04 0.266E-04 0.245E-04
0.515E+02 -.143E+02 -.857E+01 -.547E+02 0.148E+02 0.828E+01 0.314E+01 -.479E+00 0.308E+00 -.203E-04 -.214E-04 0.521E-04
-.505E+01 -.248E+02 -.485E+02 0.622E+01 0.261E+02 0.512E+02 -.118E+01 -.130E+01 -.267E+01 0.560E-05 0.467E-05 0.420E-04
0.539E+01 -.125E+02 0.288E+02 -.439E+01 0.142E+02 -.331E+02 -.106E+01 -.167E+01 0.454E+01 0.313E-04 -.247E-05 0.447E-04
0.625E+00 -.320E+02 0.431E+02 -.128E+01 0.337E+02 -.457E+02 0.665E+00 -.172E+01 0.266E+01 0.308E-04 0.235E-04 -.329E-04
-.399E+02 -.319E+02 -.194E+02 0.421E+02 0.333E+02 0.211E+02 -.219E+01 -.137E+01 -.179E+01 -.751E-05 -.168E-05 -.525E-05
0.160E+02 -.432E+01 -.128E+02 -.171E+02 0.272E+01 0.171E+02 0.109E+01 0.171E+01 -.453E+01 0.453E-04 0.283E-04 -.126E-04
-----------------------------------------------------------------------------------------------
-.388E+01 -.801E+01 -.142E+02 0.213E-13 0.114E-12 0.533E-13 0.387E+01 0.798E+01 0.142E+02 0.582E-03 0.239E-03 0.638E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72398 2.12286 4.94417 -0.027560 0.005113 0.028471
5.59994 4.51611 4.02239 -0.003359 -0.025178 -0.013037
3.29241 3.55197 6.74536 -0.015047 0.000654 0.035170
3.67978 5.85442 5.38650 0.005980 -0.004626 -0.028713
3.36205 2.16224 5.86449 0.006116 -0.007500 -0.002130
6.03029 2.98822 4.45072 0.012135 0.037713 -0.013804
2.96503 5.16332 6.69370 0.004334 -0.022155 -0.014921
5.06532 5.99012 4.51214 0.036969 0.021019 -0.030548
3.40327 1.02628 6.81937 0.006010 -0.001281 0.003367
2.18083 2.08952 4.96073 -0.000523 -0.011991 -0.009127
6.58667 2.31986 3.24841 0.002252 -0.007376 0.011029
7.02012 3.07073 5.56313 0.003786 -0.034263 -0.002906
1.50183 5.38373 6.55447 -0.016454 -0.009817 0.018306
3.51169 5.76884 7.93661 -0.011947 -0.016409 0.024170
3.23665 8.77909 4.12979 -0.061502 -0.020839 0.212783
4.76294 6.77902 3.29331 0.013046 -0.012358 0.007404
6.10509 6.63786 5.36199 0.017917 -0.002204 -0.011780
3.07296 8.52097 4.82328 0.027846 0.111499 -0.213735
-----------------------------------------------------------------------------------
total drift: -0.013652 -0.027300 -0.006729
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3489224330 eV
energy without entropy= -91.3630123298 energy(sigma->0) = -91.35361907
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.236 2.975 0.005 4.215
3 1.236 2.972 0.005 4.213
4 1.236 2.975 0.005 4.216
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.934
7 0.673 0.958 0.306 1.937
8 0.673 0.957 0.306 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 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 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.037
User time (sec): 158.189
System time (sec): 0.848
Elapsed time (sec): 159.153
Maximum memory used (kb): 888268.
Average memory used (kb): N/A
Minor page faults: 172251
Major page faults: 0
Voluntary context switches: 1999