./iterations/neb0_image01_iter14_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 21:06:49
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 0.468 0.244 0.471- 5 1.64 6 1.65
2 0.560 0.476 0.366- 6 1.65 8 1.65
3 0.332 0.379 0.658- 5 1.64 7 1.64
4 0.274 0.647 0.629- 18 0.93 7 1.68
5 0.327 0.251 0.557- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.602 0.330 0.432- 11 1.49 12 1.50 1 1.65 2 1.65
7 0.267 0.512 0.729- 13 1.49 14 1.49 3 1.64 4 1.68
8 0.526 0.637 0.371- 16 1.48 15 1.50 17 1.50 2 1.65
9 0.317 0.126 0.638- 5 1.49
10 0.214 0.264 0.461- 5 1.49
11 0.675 0.249 0.330- 6 1.49
12 0.685 0.350 0.555- 6 1.50
13 0.121 0.488 0.748- 7 1.49
14 0.342 0.531 0.856- 7 1.49
15 0.388 0.684 0.336- 8 1.50
16 0.613 0.704 0.272- 8 1.48
17 0.559 0.689 0.507- 8 1.50
18 0.340 0.711 0.616- 4 0.93
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)
0.467589040 0.243522170 0.471450940
0.560301460 0.475524540 0.365796700
0.331836540 0.378745980 0.658314640
0.273613730 0.647235550 0.628748870
0.327498290 0.250612480 0.556620960
0.602223660 0.329912100 0.431597870
0.266865350 0.512199440 0.728792010
0.525936380 0.637151130 0.370815960
0.316689480 0.126465430 0.638108700
0.213655820 0.264270390 0.461255360
0.675249860 0.248849810 0.329941250
0.684991430 0.350212350 0.554522780
0.121339640 0.488191000 0.747887510
0.341816340 0.531418580 0.856142810
0.387952130 0.683953330 0.336202130
0.613139020 0.704419120 0.271692190
0.559210000 0.689260390 0.507338250
0.340177960 0.710574180 0.615829050
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)
0.46758904 0.24352217 0.47145094
0.56030146 0.47552454 0.36579670
0.33183654 0.37874598 0.65831464
0.27361373 0.64723555 0.62874887
0.32749829 0.25061248 0.55662096
0.60222366 0.32991210 0.43159787
0.26686535 0.51219944 0.72879201
0.52593638 0.63715113 0.37081596
0.31668948 0.12646543 0.63810870
0.21365582 0.26427039 0.46125536
0.67524986 0.24884981 0.32994125
0.68499143 0.35021235 0.55452278
0.12133964 0.48819100 0.74788751
0.34181634 0.53141858 0.85614281
0.38795213 0.68395333 0.33620213
0.61313902 0.70441912 0.27169219
0.55921000 0.68926039 0.50733825
0.34017796 0.71057418 0.61582905
position of ions in cartesian coordinates (Angst):
4.67589040 2.43522170 4.71450940
5.60301460 4.75524540 3.65796700
3.31836540 3.78745980 6.58314640
2.73613730 6.47235550 6.28748870
3.27498290 2.50612480 5.56620960
6.02223660 3.29912100 4.31597870
2.66865350 5.12199440 7.28792010
5.25936380 6.37151130 3.70815960
3.16689480 1.26465430 6.38108700
2.13655820 2.64270390 4.61255360
6.75249860 2.48849810 3.29941250
6.84991430 3.50212350 5.54522780
1.21339640 4.88191000 7.47887510
3.41816340 5.31418580 8.56142810
3.87952130 6.83953330 3.36202130
6.13139020 7.04419120 2.71692190
5.59210000 6.89260390 5.07338250
3.40177960 7.10574180 6.15829050
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3655860E+03 (-0.1429787E+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 = 853.32191909
-Hartree energ DENC = -2648.10060290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79892844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00276846
eigenvalues EBANDS = -272.16184286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.58598821 eV
energy without entropy = 365.58321975 energy(sigma->0) = 365.58506539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3630264E+03 (-0.3511440E+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 = 853.32191909
-Hartree energ DENC = -2648.10060290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79892844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00267171
eigenvalues EBANDS = -635.18814652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.55958780 eV
energy without entropy = 2.55691609 energy(sigma->0) = 2.55869723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9825749E+02 (-0.9793455E+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 = 853.32191909
-Hartree energ DENC = -2648.10060290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79892844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02031256
eigenvalues EBANDS = -733.46327944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69790426 eV
energy without entropy = -95.71821682 energy(sigma->0) = -95.70467511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4416452E+01 (-0.4405283E+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 = 853.32191909
-Hartree energ DENC = -2648.10060290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79892844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03032187
eigenvalues EBANDS = -737.88974122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11435673 eV
energy without entropy = -100.14467860 energy(sigma->0) = -100.12446402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8657914E-01 (-0.8653309E-01)
number of electron 50.0000015 magnetization
augmentation part 2.6931405 magnetization
Broyden mixing:
rms(total) = 0.22158E+01 rms(broyden)= 0.22148E+01
rms(prec ) = 0.27310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2648.10060290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79892844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02983973
eigenvalues EBANDS = -737.97583821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20093587 eV
energy without entropy = -100.23077560 energy(sigma->0) = -100.21088244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8724737E+01 (-0.3153260E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1266793 magnetization
Broyden mixing:
rms(total) = 0.11629E+01 rms(broyden)= 0.11626E+01
rms(prec ) = 0.12955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2751.49513338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60245176
PAW double counting = 3082.77847782 -3021.20920563
entropy T*S EENTRO = 0.01952110
eigenvalues EBANDS = -631.12938107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47619913 eV
energy without entropy = -91.49572022 energy(sigma->0) = -91.48270616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7954871E+00 (-0.1837346E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0378873 magnetization
Broyden mixing:
rms(total) = 0.48291E+00 rms(broyden)= 0.48284E+00
rms(prec ) = 0.58957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
1.1490 1.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2777.15147602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66572561
PAW double counting = 4668.89203052 -4607.44012242
entropy T*S EENTRO = 0.01810339
eigenvalues EBANDS = -606.62204340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68071203 eV
energy without entropy = -90.69881543 energy(sigma->0) = -90.68674650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3778776E+00 (-0.5478853E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0602828 magnetization
Broyden mixing:
rms(total) = 0.17135E+00 rms(broyden)= 0.17133E+00
rms(prec ) = 0.23217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.1948 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2791.79320307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88609184
PAW double counting = 5348.14045818 -5286.69335710
entropy T*S EENTRO = 0.01746013
eigenvalues EBANDS = -592.81735472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30283446 eV
energy without entropy = -90.32029460 energy(sigma->0) = -90.30865451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8781896E-01 (-0.1396648E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0635011 magnetization
Broyden mixing:
rms(total) = 0.42882E-01 rms(broyden)= 0.42859E-01
rms(prec ) = 0.84521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
2.3944 1.1021 1.1021 1.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2807.96643809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93603669
PAW double counting = 5645.73817802 -5584.34990097
entropy T*S EENTRO = 0.01730013
eigenvalues EBANDS = -577.54726157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21501551 eV
energy without entropy = -90.23231564 energy(sigma->0) = -90.22078222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5451218E-02 (-0.4557381E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0531702 magnetization
Broyden mixing:
rms(total) = 0.31509E-01 rms(broyden)= 0.31495E-01
rms(prec ) = 0.53182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
2.2917 2.2917 0.9300 1.1265 1.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2816.82657067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31416554
PAW double counting = 5679.20062929 -5617.82809587
entropy T*S EENTRO = 0.01720140
eigenvalues EBANDS = -569.04396426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20956429 eV
energy without entropy = -90.22676569 energy(sigma->0) = -90.21529809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4271789E-02 (-0.7031408E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0560558 magnetization
Broyden mixing:
rms(total) = 0.12311E-01 rms(broyden)= 0.12309E-01
rms(prec ) = 0.30571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
2.6448 1.9878 1.0117 1.2105 1.2255 1.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2817.59391078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24832938
PAW double counting = 5622.92291248 -5561.51615164
entropy T*S EENTRO = 0.01702853
eigenvalues EBANDS = -568.24911432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21383608 eV
energy without entropy = -90.23086460 energy(sigma->0) = -90.21951225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3543832E-02 (-0.6549344E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0600370 magnetization
Broyden mixing:
rms(total) = 0.13513E-01 rms(broyden)= 0.13504E-01
rms(prec ) = 0.23232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.6263 2.6263 0.9585 1.1364 1.1364 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2819.99505796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32148226
PAW double counting = 5623.48544513 -5562.06695025
entropy T*S EENTRO = 0.01690109
eigenvalues EBANDS = -565.93627045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21737991 eV
energy without entropy = -90.23428100 energy(sigma->0) = -90.22301360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2350509E-02 (-0.1988540E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0577247 magnetization
Broyden mixing:
rms(total) = 0.71992E-02 rms(broyden)= 0.71969E-02
rms(prec ) = 0.14466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
3.3863 2.3951 2.2501 0.9495 1.0978 1.0978 1.0619 1.0619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2820.95047508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32074661
PAW double counting = 5610.84234795 -5549.42382507
entropy T*S EENTRO = 0.01698637
eigenvalues EBANDS = -564.98258148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21973042 eV
energy without entropy = -90.23671679 energy(sigma->0) = -90.22539254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3090523E-02 (-0.1281389E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0567048 magnetization
Broyden mixing:
rms(total) = 0.60827E-02 rms(broyden)= 0.60803E-02
rms(prec ) = 0.93793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6940
4.2588 2.4287 2.4287 1.1463 1.1463 1.0610 0.8829 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2822.42271678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35779431
PAW double counting = 5619.95721815 -5558.53811957
entropy T*S EENTRO = 0.01695172
eigenvalues EBANDS = -563.55101906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22282094 eV
energy without entropy = -90.23977266 energy(sigma->0) = -90.22847151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1851682E-02 (-0.2587405E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0561079 magnetization
Broyden mixing:
rms(total) = 0.45642E-02 rms(broyden)= 0.45636E-02
rms(prec ) = 0.67348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7894
5.1698 2.6734 2.3031 1.5131 1.0708 1.0708 1.0959 1.0959 0.9505 0.9505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2822.85399036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36662649
PAW double counting = 5622.00092533 -5560.58374999
entropy T*S EENTRO = 0.01690065
eigenvalues EBANDS = -563.12845503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22467262 eV
energy without entropy = -90.24157328 energy(sigma->0) = -90.23030617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1466897E-02 (-0.9037744E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0582519 magnetization
Broyden mixing:
rms(total) = 0.39946E-02 rms(broyden)= 0.39899E-02
rms(prec ) = 0.54287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
5.8002 2.8804 2.4824 1.8180 1.0207 1.0207 1.1533 1.1533 1.0919 0.9198
0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2822.74977413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34894482
PAW double counting = 5615.73193868 -5554.31018720
entropy T*S EENTRO = 0.01684901
eigenvalues EBANDS = -563.22098099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22613952 eV
energy without entropy = -90.24298853 energy(sigma->0) = -90.23175586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.6208988E-03 (-0.1263384E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0580094 magnetization
Broyden mixing:
rms(total) = 0.26369E-02 rms(broyden)= 0.26367E-02
rms(prec ) = 0.33494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
6.3018 2.9505 2.3454 2.3454 1.0612 1.0612 1.1561 1.1561 1.1602 0.9737
0.9737 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2822.84629029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35095397
PAW double counting = 5618.21857864 -5556.79797937
entropy T*S EENTRO = 0.01686983
eigenvalues EBANDS = -563.12596349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22676042 eV
energy without entropy = -90.24363025 energy(sigma->0) = -90.23238369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3339494E-03 (-0.1148355E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0576847 magnetization
Broyden mixing:
rms(total) = 0.81302E-03 rms(broyden)= 0.81080E-03
rms(prec ) = 0.11253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9488
7.0958 3.6608 2.5369 2.3260 1.5918 1.0597 1.0597 1.1269 1.1269 0.9705
0.9705 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2822.82380795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34914885
PAW double counting = 5619.60107918 -5558.18042992
entropy T*S EENTRO = 0.01687651
eigenvalues EBANDS = -563.14703131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22709437 eV
energy without entropy = -90.24397087 energy(sigma->0) = -90.23271987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1149040E-03 (-0.2056094E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0574263 magnetization
Broyden mixing:
rms(total) = 0.64648E-03 rms(broyden)= 0.64602E-03
rms(prec ) = 0.84278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
7.2981 3.9117 2.6605 2.0953 1.8190 1.0642 1.0642 1.1304 1.1304 1.0967
1.0967 0.9856 0.8847 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2822.85750892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35128149
PAW double counting = 5621.16040063 -5559.74037801
entropy T*S EENTRO = 0.01687554
eigenvalues EBANDS = -563.11495028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22720927 eV
energy without entropy = -90.24408481 energy(sigma->0) = -90.23283445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5297683E-04 (-0.9617022E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0572637 magnetization
Broyden mixing:
rms(total) = 0.75893E-03 rms(broyden)= 0.75879E-03
rms(prec ) = 0.96286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9770
7.5300 4.1766 2.6010 2.6010 2.0310 1.5755 1.0789 1.0789 1.0789 1.0789
1.0833 1.0833 0.9124 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2822.87030558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35230550
PAW double counting = 5621.14143577 -5559.72173509
entropy T*S EENTRO = 0.01687338
eigenvalues EBANDS = -563.10290652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22726225 eV
energy without entropy = -90.24413563 energy(sigma->0) = -90.23288671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4327407E-04 (-0.8028554E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0572950 magnetization
Broyden mixing:
rms(total) = 0.33236E-03 rms(broyden)= 0.33227E-03
rms(prec ) = 0.42289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0014
7.7032 4.6017 2.8167 2.8167 2.0915 1.6646 1.0707 1.0707 1.1359 1.1359
1.1169 1.1169 0.9539 0.9539 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2822.83751948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35070460
PAW double counting = 5619.89543918 -5558.47534664
entropy T*S EENTRO = 0.01686615
eigenvalues EBANDS = -563.13451961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22730552 eV
energy without entropy = -90.24417167 energy(sigma->0) = -90.23292757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6434679E-05 (-0.1109358E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0572950 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.32191909
-Hartree energ DENC = -2822.82433156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34989922
PAW double counting = 5619.64043339 -5558.22001891
entropy T*S EENTRO = 0.01686221
eigenvalues EBANDS = -563.14722658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22731196 eV
energy without entropy = -90.24417416 energy(sigma->0) = -90.23293269
--------------------------------------------------------------------------------------------------------
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 -79.6502 2 -79.7376 3 -79.7039 4 -79.5498 5 -93.1234
6 -93.1823 7 -93.1090 8 -92.8294 9 -39.6691 10 -39.6590
11 -39.6579 12 -39.6432 13 -39.6290 14 -39.6871 15 -39.7907
16 -39.5936 17 -39.7660 18 -44.4902
E-fermi : -5.7793 XC(G=0): -2.6581 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1937 2.00000
2 -23.9798 2.00000
3 -23.6738 2.00000
4 -23.3389 2.00000
5 -14.1374 2.00000
6 -13.5664 2.00000
7 -12.7349 2.00000
8 -11.6798 2.00000
9 -10.5635 2.00000
10 -9.8089 2.00000
11 -9.4360 2.00000
12 -9.2666 2.00000
13 -8.9821 2.00000
14 -8.5430 2.00000
15 -8.4795 2.00000
16 -8.1505 2.00000
17 -7.8521 2.00000
18 -7.5800 2.00000
19 -7.0862 2.00000
20 -6.9168 2.00000
21 -6.6594 2.00000
22 -6.4945 2.00001
23 -6.3202 2.00088
24 -6.1768 2.01664
25 -5.9414 1.98527
26 -0.0795 0.00000
27 0.0680 0.00000
28 0.5339 0.00000
29 0.6621 0.00000
30 0.7079 0.00000
31 1.1712 0.00000
32 1.3429 0.00000
33 1.4990 0.00000
34 1.5959 0.00000
35 1.7736 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1943 2.00000
2 -23.9803 2.00000
3 -23.6742 2.00000
4 -23.3394 2.00000
5 -14.1377 2.00000
6 -13.5667 2.00000
7 -12.7354 2.00000
8 -11.6803 2.00000
9 -10.5631 2.00000
10 -9.8087 2.00000
11 -9.4384 2.00000
12 -9.2672 2.00000
13 -8.9819 2.00000
14 -8.5433 2.00000
15 -8.4791 2.00000
16 -8.1508 2.00000
17 -7.8535 2.00000
18 -7.5806 2.00000
19 -7.0888 2.00000
20 -6.9184 2.00000
21 -6.6602 2.00000
22 -6.4952 2.00001
23 -6.3221 2.00085
24 -6.1726 2.01779
25 -5.9456 1.99536
26 -0.0673 0.00000
27 0.2230 0.00000
28 0.5744 0.00000
29 0.6635 0.00000
30 0.7468 0.00000
31 0.9255 0.00000
32 1.2539 0.00000
33 1.4325 0.00000
34 1.6501 0.00000
35 1.6770 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1943 2.00000
2 -23.9804 2.00000
3 -23.6742 2.00000
4 -23.3394 2.00000
5 -14.1371 2.00000
6 -13.5666 2.00000
7 -12.7371 2.00000
8 -11.6804 2.00000
9 -10.5607 2.00000
10 -9.8089 2.00000
11 -9.4364 2.00000
12 -9.2694 2.00000
13 -8.9816 2.00000
14 -8.5429 2.00000
15 -8.4839 2.00000
16 -8.1517 2.00000
17 -7.8554 2.00000
18 -7.5797 2.00000
19 -7.0852 2.00000
20 -6.9180 2.00000
21 -6.6571 2.00000
22 -6.5004 2.00000
23 -6.3182 2.00093
24 -6.1774 2.01648
25 -5.9348 1.96800
26 -0.0429 0.00000
27 0.0941 0.00000
28 0.4598 0.00000
29 0.6542 0.00000
30 0.8585 0.00000
31 1.0214 0.00000
32 1.1453 0.00000
33 1.4675 0.00000
34 1.5518 0.00000
35 1.6919 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1942 2.00000
2 -23.9803 2.00000
3 -23.6742 2.00000
4 -23.3394 2.00000
5 -14.1378 2.00000
6 -13.5665 2.00000
7 -12.7354 2.00000
8 -11.6805 2.00000
9 -10.5632 2.00000
10 -9.8096 2.00000
11 -9.4375 2.00000
12 -9.2672 2.00000
13 -8.9817 2.00000
14 -8.5414 2.00000
15 -8.4800 2.00000
16 -8.1530 2.00000
17 -7.8529 2.00000
18 -7.5807 2.00000
19 -7.0873 2.00000
20 -6.9156 2.00000
21 -6.6596 2.00000
22 -6.4959 2.00000
23 -6.3219 2.00085
24 -6.1778 2.01638
25 -5.9427 1.98839
26 -0.0679 0.00000
27 0.2241 0.00000
28 0.4397 0.00000
29 0.6995 0.00000
30 0.7461 0.00000
31 1.0901 0.00000
32 1.2071 0.00000
33 1.4070 0.00000
34 1.5759 0.00000
35 1.6773 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1943 2.00000
2 -23.9803 2.00000
3 -23.6742 2.00000
4 -23.3393 2.00000
5 -14.1370 2.00000
6 -13.5666 2.00000
7 -12.7372 2.00000
8 -11.6802 2.00000
9 -10.5599 2.00000
10 -9.8083 2.00000
11 -9.4384 2.00000
12 -9.2695 2.00000
13 -8.9810 2.00000
14 -8.5426 2.00000
15 -8.4831 2.00000
16 -8.1513 2.00000
17 -7.8561 2.00000
18 -7.5795 2.00000
19 -7.0874 2.00000
20 -6.9186 2.00000
21 -6.6571 2.00000
22 -6.5005 2.00000
23 -6.3194 2.00090
24 -6.1724 2.01786
25 -5.9384 1.97764
26 -0.0346 0.00000
27 0.1933 0.00000
28 0.5728 0.00000
29 0.6780 0.00000
30 0.8531 0.00000
31 0.9559 0.00000
32 1.1964 0.00000
33 1.2905 0.00000
34 1.5511 0.00000
35 1.5572 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9803 2.00000
3 -23.6742 2.00000
4 -23.3395 2.00000
5 -14.1371 2.00000
6 -13.5663 2.00000
7 -12.7372 2.00000
8 -11.6806 2.00000
9 -10.5601 2.00000
10 -9.8094 2.00000
11 -9.4374 2.00000
12 -9.2695 2.00000
13 -8.9807 2.00000
14 -8.5407 2.00000
15 -8.4840 2.00000
16 -8.1535 2.00000
17 -7.8557 2.00000
18 -7.5799 2.00000
19 -7.0855 2.00000
20 -6.9161 2.00000
21 -6.6565 2.00000
22 -6.5012 2.00000
23 -6.3191 2.00091
24 -6.1776 2.01644
25 -5.9348 1.96803
26 -0.0015 0.00000
27 0.1589 0.00000
28 0.4696 0.00000
29 0.6757 0.00000
30 0.8294 0.00000
31 0.9911 0.00000
32 1.1963 0.00000
33 1.2646 0.00000
34 1.5371 0.00000
35 1.7165 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9803 2.00000
3 -23.6742 2.00000
4 -23.3395 2.00000
5 -14.1378 2.00000
6 -13.5665 2.00000
7 -12.7355 2.00000
8 -11.6804 2.00000
9 -10.5623 2.00000
10 -9.8090 2.00000
11 -9.4394 2.00000
12 -9.2674 2.00000
13 -8.9810 2.00000
14 -8.5411 2.00000
15 -8.4793 2.00000
16 -8.1526 2.00000
17 -7.8537 2.00000
18 -7.5806 2.00000
19 -7.0892 2.00000
20 -6.9165 2.00000
21 -6.6595 2.00000
22 -6.4961 2.00000
23 -6.3231 2.00082
24 -6.1727 2.01776
25 -5.9460 1.99620
26 -0.0570 0.00000
27 0.3263 0.00000
28 0.6095 0.00000
29 0.6467 0.00000
30 0.8617 0.00000
31 0.9508 0.00000
32 1.1569 0.00000
33 1.2779 0.00000
34 1.4351 0.00000
35 1.6099 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1938 2.00000
2 -23.9799 2.00000
3 -23.6738 2.00000
4 -23.3390 2.00000
5 -14.1369 2.00000
6 -13.5662 2.00000
7 -12.7370 2.00000
8 -11.6801 2.00000
9 -10.5591 2.00000
10 -9.8084 2.00000
11 -9.4391 2.00000
12 -9.2693 2.00000
13 -8.9797 2.00000
14 -8.5400 2.00000
15 -8.4828 2.00000
16 -8.1528 2.00000
17 -7.8560 2.00000
18 -7.5791 2.00000
19 -7.0871 2.00000
20 -6.9163 2.00000
21 -6.6558 2.00000
22 -6.5010 2.00000
23 -6.3199 2.00089
24 -6.1719 2.01799
25 -5.9380 1.97670
26 0.0037 0.00000
27 0.2461 0.00000
28 0.5723 0.00000
29 0.6120 0.00000
30 0.9371 0.00000
31 1.0644 0.00000
32 1.1698 0.00000
33 1.3195 0.00000
34 1.4865 0.00000
35 1.6189 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
13.673 -16.753 -0.044 -0.022 0.004 0.055 0.028 -0.005
-16.753 20.556 0.056 0.028 -0.005 -0.070 -0.036 0.007
-0.044 0.056 -10.240 0.010 -0.036 12.648 -0.013 0.048
-0.022 0.028 0.010 -10.242 0.059 -0.013 12.650 -0.078
0.004 -0.005 -0.036 0.059 -10.342 0.048 -0.078 12.784
0.055 -0.070 12.648 -0.013 0.048 -15.542 0.018 -0.064
0.028 -0.036 -0.013 12.650 -0.078 0.018 -15.544 0.105
-0.005 0.007 0.048 -0.078 12.784 -0.064 0.105 -15.724
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.152 0.077 -0.015 0.062 0.031 -0.006
0.571 0.140 0.142 0.072 -0.012 0.028 0.014 -0.002
0.152 0.142 2.264 -0.017 0.068 0.278 -0.013 0.049
0.077 0.072 -0.017 2.283 -0.118 -0.013 0.283 -0.081
-0.015 -0.012 0.068 -0.118 2.466 0.049 -0.081 0.417
0.062 0.028 0.278 -0.013 0.049 0.038 -0.004 0.014
0.031 0.014 -0.013 0.283 -0.081 -0.004 0.040 -0.023
-0.006 -0.002 0.049 -0.081 0.417 0.014 -0.023 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -15.78468 977.23423 -108.12965 -61.26220 -23.82278 -582.22213
Hartree 724.09138 1394.22558 704.53417 -56.96678 -8.97665 -421.79558
E(xc) -204.14199 -203.29928 -204.37010 0.08182 -0.06754 -0.33157
Local -1287.33577 -2919.85766 -1192.65573 127.61116 29.79793 990.73041
n-local 15.93065 14.74744 15.12663 -0.82229 -0.28110 0.29959
augment 7.38687 6.45578 8.42274 -0.54290 0.26793 0.48929
Kinetic 750.23835 718.00699 765.73069 -6.16879 4.45944 12.14693
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0821417 -4.9538694 -3.8081965 1.9300128 1.3772378 -0.6830724
in kB -3.3359603 -7.9369772 -6.1014060 3.0922227 2.2065792 -1.0944031
external PRESSURE = -5.7914478 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
-----------------------------------------------------------------------------------------------
-.292E+02 0.180E+03 0.646E+02 0.309E+02 -.198E+03 -.737E+02 -.156E+01 0.180E+02 0.904E+01 -.116E-03 -.109E-02 0.149E-03
-.693E+02 -.437E+02 0.131E+03 0.690E+02 0.399E+02 -.145E+03 0.106E+00 0.368E+01 0.141E+02 0.291E-03 0.727E-03 0.629E-03
0.155E+02 0.459E+02 -.120E+03 -.206E+01 -.467E+02 0.127E+03 -.134E+02 0.931E+00 -.688E+01 0.996E-04 -.498E-03 0.313E-03
0.102E+03 -.144E+03 0.940E+01 -.134E+03 0.139E+03 -.222E+02 0.305E+02 0.291E+01 0.136E+02 -.964E-03 0.115E-02 -.187E-03
0.119E+03 0.130E+03 0.346E+01 -.122E+03 -.132E+03 -.369E+01 0.261E+01 0.185E+01 0.185E+00 -.128E-03 -.353E-03 0.206E-03
-.161E+03 0.624E+02 0.158E+02 0.164E+03 -.642E+02 -.148E+02 -.360E+01 0.191E+01 -.110E+01 0.724E-03 -.256E-02 0.124E-02
0.753E+02 -.290E+02 -.145E+03 -.771E+02 0.288E+02 0.149E+03 0.188E+01 0.106E+01 -.430E+01 -.133E-03 0.795E-03 -.353E-03
-.727E+01 -.136E+03 0.446E+02 0.834E+01 0.141E+03 -.448E+02 -.661E+00 -.514E+01 0.247E+00 -.538E-03 0.294E-02 0.106E-03
0.126E+02 0.428E+02 -.243E+02 -.128E+02 -.454E+02 0.260E+02 0.227E+00 0.263E+01 -.174E+01 -.380E-04 -.896E-04 0.333E-04
0.439E+02 0.113E+02 0.291E+02 -.463E+02 -.110E+02 -.311E+02 0.240E+01 -.288E+00 0.202E+01 -.466E-04 -.680E-04 0.478E-04
-.334E+02 0.280E+02 0.314E+02 0.349E+02 -.296E+02 -.335E+02 -.155E+01 0.175E+01 0.216E+01 0.819E-04 -.204E-03 -.172E-04
-.409E+02 0.226E+01 -.321E+02 0.426E+02 -.178E+01 0.346E+02 -.173E+01 -.397E+00 -.257E+01 0.117E-03 -.916E-04 0.157E-03
0.480E+02 0.321E+01 -.198E+02 -.511E+02 -.364E+01 0.202E+02 0.313E+01 0.508E+00 -.397E+00 -.452E-04 0.265E-04 0.108E-04
-.125E+02 -.925E+01 -.463E+02 0.140E+02 0.972E+01 0.489E+02 -.159E+01 -.380E+00 -.270E+01 0.112E-04 0.478E-04 0.651E-04
0.286E+02 -.239E+02 0.225E+02 -.314E+02 0.245E+02 -.232E+02 0.281E+01 -.106E+01 0.728E+00 0.169E-05 0.135E-03 0.189E-05
-.238E+02 -.273E+02 0.290E+02 0.259E+02 0.288E+02 -.312E+02 -.184E+01 -.145E+01 0.212E+01 -.212E-04 0.168E-03 -.217E-04
-.206E+02 -.291E+02 -.241E+02 0.213E+02 0.301E+02 0.268E+02 -.742E+00 -.105E+01 -.272E+01 -.223E-04 0.156E-03 0.482E-04
-.571E+02 -.819E+02 0.753E+01 0.657E+02 0.900E+02 -.914E+01 -.676E+01 -.677E+01 0.154E+01 -.626E-03 -.425E-03 0.130E-03
-----------------------------------------------------------------------------------------------
-.103E+02 -.187E+02 -.234E+02 0.284E-13 0.000E+00 0.746E-13 0.103E+02 0.187E+02 0.234E+02 -.135E-02 0.763E-03 0.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67589 2.43522 4.71451 0.109361 0.056213 -0.054105
5.60301 4.75525 3.65797 -0.241258 -0.084307 0.049419
3.31837 3.78746 6.58315 0.030644 0.147176 0.062430
2.73614 6.47236 6.28749 -2.066128 -2.378356 0.781852
3.27498 2.50612 5.56621 0.004057 -0.064544 -0.040401
6.02224 3.29912 4.31598 -0.187942 0.083560 -0.054630
2.66865 5.12199 7.28792 0.097116 0.828560 -0.620508
5.25936 6.37151 3.70816 0.405775 0.156760 0.036642
3.16689 1.26465 6.38109 -0.001364 -0.003463 -0.043544
2.13656 2.64270 4.61255 0.017223 -0.011266 0.021352
6.75250 2.48850 3.29941 -0.061251 0.157974 0.024364
6.84991 3.50212 5.54523 -0.061473 0.086650 -0.095270
1.21340 4.88191 7.47888 0.044993 0.072846 0.037573
3.41816 5.31419 8.56143 -0.036084 0.089144 -0.045036
3.87952 6.83953 3.36202 -0.064383 -0.497723 0.080614
6.13139 7.04419 2.71692 0.195098 0.034676 -0.085304
5.59210 6.89260 5.07338 -0.057086 -0.009101 0.010269
3.40178 7.10574 6.15829 1.872703 1.335199 -0.065717
-----------------------------------------------------------------------------------
total drift: -0.003972 0.000026 -0.000648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2273119571 eV
energy without entropy= -90.2441741632 energy(sigma->0) = -90.23293269
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.231 2.971 0.004 4.206
3 1.234 2.981 0.004 4.220
4 1.236 2.974 0.010 4.220
5 0.671 0.959 0.310 1.940
6 0.669 0.944 0.299 1.911
7 0.669 0.940 0.290 1.898
8 0.683 0.974 0.203 1.860
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.166 0.007 0.001 0.173
--------------------------------------------------
tot 9.16 15.73 1.12 26.01
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): 158.655
User time (sec): 157.731
System time (sec): 0.924
Elapsed time (sec): 158.755
Maximum memory used (kb): 894592.
Average memory used (kb): N/A
Minor page faults: 165724
Major page faults: 0
Voluntary context switches: 2592