iterations/neb0_image06_iter212_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:23:14
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 0.475 0.227 0.486- 5 1.65 6 1.65
2 0.574 0.478 0.477- 6 1.63 8 1.63
3 0.298 0.352 0.652- 5 1.64 7 1.65
4 0.330 0.576 0.504- 7 1.65 8 1.73
5 0.331 0.216 0.566- 10 1.49 9 1.50 3 1.64 1 1.65
6 0.609 0.319 0.460- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.285 0.516 0.652- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.489 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.334 0.103 0.664- 5 1.50
10 0.224 0.196 0.463- 5 1.49
11 0.651 0.297 0.319- 6 1.49
12 0.714 0.293 0.563- 6 1.49
13 0.146 0.547 0.694- 7 1.49
14 0.383 0.576 0.744- 7 1.48
15 0.388 0.810 0.530-
16 0.469 0.653 0.306- 8 1.48
17 0.588 0.715 0.500- 8 1.52
18 0.321 0.783 0.504-
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)
0.474813480 0.227446010 0.486430820
0.574128780 0.477752300 0.476518330
0.297546970 0.351902700 0.651720170
0.330288260 0.575606830 0.503981820
0.331091500 0.216076940 0.565811770
0.608890360 0.319499960 0.460151890
0.285169550 0.515986700 0.651619560
0.488918690 0.613498280 0.447602090
0.333905880 0.102756520 0.664193920
0.224428400 0.196238250 0.463065390
0.651444760 0.296780140 0.319250510
0.713642050 0.293263400 0.562975090
0.145874150 0.547444250 0.693952970
0.383450030 0.576278070 0.743709710
0.388338870 0.810399800 0.530054570
0.468593800 0.653064830 0.306052560
0.588435630 0.715458090 0.499509730
0.321124780 0.783064850 0.504457220
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)
0.47481348 0.22744601 0.48643082
0.57412878 0.47775230 0.47651833
0.29754697 0.35190270 0.65172017
0.33028826 0.57560683 0.50398182
0.33109150 0.21607694 0.56581177
0.60889036 0.31949996 0.46015189
0.28516955 0.51598670 0.65161956
0.48891869 0.61349828 0.44760209
0.33390588 0.10275652 0.66419392
0.22442840 0.19623825 0.46306539
0.65144476 0.29678014 0.31925051
0.71364205 0.29326340 0.56297509
0.14587415 0.54744425 0.69395297
0.38345003 0.57627807 0.74370971
0.38833887 0.81039980 0.53005457
0.46859380 0.65306483 0.30605256
0.58843563 0.71545809 0.49950973
0.32112478 0.78306485 0.50445722
position of ions in cartesian coordinates (Angst):
4.74813480 2.27446010 4.86430820
5.74128780 4.77752300 4.76518330
2.97546970 3.51902700 6.51720170
3.30288260 5.75606830 5.03981820
3.31091500 2.16076940 5.65811770
6.08890360 3.19499960 4.60151890
2.85169550 5.15986700 6.51619560
4.88918690 6.13498280 4.47602090
3.33905880 1.02756520 6.64193920
2.24428400 1.96238250 4.63065390
6.51444760 2.96780140 3.19250510
7.13642050 2.93263400 5.62975090
1.45874150 5.47444250 6.93952970
3.83450030 5.76278070 7.43709710
3.88338870 8.10399800 5.30054570
4.68593800 6.53064830 3.06052560
5.88435630 7.15458090 4.99509730
3.21124780 7.83064850 5.04457220
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
Maximum index for augmentation-charges 4062 (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 : 640
total energy-change (2. order) : 0.3700498E+03 (-0.1434391E+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 = 1146.91041741
-Hartree energ DENC = -2939.64416310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36351932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00638182
eigenvalues EBANDS = -270.29841198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.04979782 eV
energy without entropy = 370.05617965 energy(sigma->0) = 370.05192510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3658877E+03 (-0.3538297E+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 = 1146.91041741
-Hartree energ DENC = -2939.64416310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36351932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00239707
eigenvalues EBANDS = -636.19487579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.16211291 eV
energy without entropy = 4.15971584 energy(sigma->0) = 4.16131389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9959678E+02 (-0.9924327E+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 = 1146.91041741
-Hartree energ DENC = -2939.64416310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36351932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01821279
eigenvalues EBANDS = -735.80747640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43467198 eV
energy without entropy = -95.45288478 energy(sigma->0) = -95.44074291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4845691E+01 (-0.4830942E+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 = 1146.91041741
-Hartree energ DENC = -2939.64416310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36351932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02485759
eigenvalues EBANDS = -740.65981197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28036275 eV
energy without entropy = -100.30522035 energy(sigma->0) = -100.28864862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1012418E+00 (-0.1011971E+00)
number of electron 49.9999887 magnetization
augmentation part 2.6898019 magnetization
Broyden mixing:
rms(total) = 0.22473E+01 rms(broyden)= 0.22463E+01
rms(prec ) = 0.27500E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -2939.64416310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36351932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02454117
eigenvalues EBANDS = -740.76073735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38160455 eV
energy without entropy = -100.40614573 energy(sigma->0) = -100.38978495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8553777E+01 (-0.3051018E+01)
number of electron 49.9999903 magnetization
augmentation part 2.1223474 magnetization
Broyden mixing:
rms(total) = 0.11754E+01 rms(broyden)= 0.11750E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
1.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3041.08252921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06789598
PAW double counting = 3125.07321901 -3063.43053915
entropy T*S EENTRO = 0.01722193
eigenvalues EBANDS = -636.01866424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.82782708 eV
energy without entropy = -91.84504901 energy(sigma->0) = -91.83356772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8155299E+00 (-0.1757472E+00)
number of electron 49.9999904 magnetization
augmentation part 2.0322956 magnetization
Broyden mixing:
rms(total) = 0.48030E+00 rms(broyden)= 0.48023E+00
rms(prec ) = 0.58549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
1.1250 1.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3067.58869217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16384852
PAW double counting = 4792.87060671 -4731.34300554
entropy T*S EENTRO = 0.01558823
eigenvalues EBANDS = -610.67621154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01229719 eV
energy without entropy = -91.02788541 energy(sigma->0) = -91.01749326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3748200E+00 (-0.5478325E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0548118 magnetization
Broyden mixing:
rms(total) = 0.16737E+00 rms(broyden)= 0.16736E+00
rms(prec ) = 0.22888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.1875 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3082.92871100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38740429
PAW double counting = 5511.49205705 -5449.95981410
entropy T*S EENTRO = 0.01444164
eigenvalues EBANDS = -596.18842371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63747723 eV
energy without entropy = -90.65191887 energy(sigma->0) = -90.64229111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9055843E-01 (-0.1298881E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0554089 magnetization
Broyden mixing:
rms(total) = 0.42564E-01 rms(broyden)= 0.42542E-01
rms(prec ) = 0.87264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.3886 1.0865 1.0865 1.5555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3099.42850042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40373058
PAW double counting = 5811.43966901 -5749.96293258
entropy T*S EENTRO = 0.01425189
eigenvalues EBANDS = -580.55870589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54691881 eV
energy without entropy = -90.56117069 energy(sigma->0) = -90.55166944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1026026E-01 (-0.3658527E-02)
number of electron 49.9999905 magnetization
augmentation part 2.0468342 magnetization
Broyden mixing:
rms(total) = 0.28488E-01 rms(broyden)= 0.28479E-01
rms(prec ) = 0.54406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
2.5054 2.5054 0.9559 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3108.45947262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75451840
PAW double counting = 5826.95760765 -5765.49146965
entropy T*S EENTRO = 0.01446329
eigenvalues EBANDS = -571.85787422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53665854 eV
energy without entropy = -90.55112183 energy(sigma->0) = -90.54147964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4097204E-02 (-0.9406191E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0525307 magnetization
Broyden mixing:
rms(total) = 0.14675E-01 rms(broyden)= 0.14668E-01
rms(prec ) = 0.30722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
2.7338 1.8004 1.8004 0.9802 1.1657 1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3111.16478129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72043779
PAW double counting = 5746.79927131 -5685.29128699
entropy T*S EENTRO = 0.01455629
eigenvalues EBANDS = -569.16452146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54075575 eV
energy without entropy = -90.55531204 energy(sigma->0) = -90.54560784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2779277E-02 (-0.2757867E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0503928 magnetization
Broyden mixing:
rms(total) = 0.82270E-02 rms(broyden)= 0.82248E-02
rms(prec ) = 0.19309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
3.4191 2.4882 1.9981 1.1166 1.1166 0.9721 0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3113.99108258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82582553
PAW double counting = 5772.39475611 -5710.88915555
entropy T*S EENTRO = 0.01448413
eigenvalues EBANDS = -566.44393127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54353502 eV
energy without entropy = -90.55801915 energy(sigma->0) = -90.54836307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3787069E-02 (-0.1429494E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0515710 magnetization
Broyden mixing:
rms(total) = 0.68129E-02 rms(broyden)= 0.68117E-02
rms(prec ) = 0.11694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
3.6555 2.4069 2.4069 0.9400 1.1255 1.1255 1.1882 1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3115.44503013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81264324
PAW double counting = 5755.08008121 -5693.56273429
entropy T*S EENTRO = 0.01448174
eigenvalues EBANDS = -564.99233247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54732209 eV
energy without entropy = -90.56180383 energy(sigma->0) = -90.55214934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3780429E-02 (-0.1249644E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0504520 magnetization
Broyden mixing:
rms(total) = 0.44370E-02 rms(broyden)= 0.44332E-02
rms(prec ) = 0.71957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8721
5.3344 2.6862 2.2070 1.4438 0.9214 1.0998 1.0998 1.0281 1.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3116.38268397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83229355
PAW double counting = 5766.24830256 -5704.73599178
entropy T*S EENTRO = 0.01455140
eigenvalues EBANDS = -564.07314289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55110252 eV
energy without entropy = -90.56565393 energy(sigma->0) = -90.55595299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1457789E-02 (-0.2744296E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0498672 magnetization
Broyden mixing:
rms(total) = 0.38768E-02 rms(broyden)= 0.38760E-02
rms(prec ) = 0.55477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
5.9425 2.7476 2.3696 1.8501 0.9651 0.9651 1.1059 1.1059 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3116.59652938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83353877
PAW double counting = 5768.67477891 -5707.16333641
entropy T*S EENTRO = 0.01452043
eigenvalues EBANDS = -563.86110125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55256031 eV
energy without entropy = -90.56708074 energy(sigma->0) = -90.55740046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1577765E-02 (-0.4322336E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0503565 magnetization
Broyden mixing:
rms(total) = 0.18859E-02 rms(broyden)= 0.18830E-02
rms(prec ) = 0.28350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
6.8809 3.2441 2.5967 1.9918 1.2551 1.1376 1.1376 0.9593 0.9075 1.0530
1.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3116.60027097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82713412
PAW double counting = 5766.36291160 -5704.85047503
entropy T*S EENTRO = 0.01448282
eigenvalues EBANDS = -563.85348922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55413808 eV
energy without entropy = -90.56862090 energy(sigma->0) = -90.55896568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.6428167E-03 (-0.9148966E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0507058 magnetization
Broyden mixing:
rms(total) = 0.13523E-02 rms(broyden)= 0.13517E-02
rms(prec ) = 0.17490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0312
7.2012 3.5560 2.5716 2.1594 1.6382 1.1313 1.1313 0.9249 1.0093 1.0093
1.0207 1.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3116.51881660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82211534
PAW double counting = 5765.25248189 -5703.73958756
entropy T*S EENTRO = 0.01449076
eigenvalues EBANDS = -563.93103333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55478089 eV
energy without entropy = -90.56927165 energy(sigma->0) = -90.55961115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2560252E-03 (-0.2849457E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0506872 magnetization
Broyden mixing:
rms(total) = 0.78251E-03 rms(broyden)= 0.78239E-03
rms(prec ) = 0.10127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0961
7.4682 4.3158 2.5739 2.5739 1.8312 1.0603 1.0603 1.1542 1.1542 1.0951
1.0951 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3116.47828906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82011422
PAW double counting = 5764.78720393 -5703.27405308
entropy T*S EENTRO = 0.01449028
eigenvalues EBANDS = -563.97007181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55503692 eV
energy without entropy = -90.56952720 energy(sigma->0) = -90.55986701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1085877E-03 (-0.1616625E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0505351 magnetization
Broyden mixing:
rms(total) = 0.19031E-03 rms(broyden)= 0.18974E-03
rms(prec ) = 0.29594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1131
7.7435 4.4837 2.5599 2.5599 2.1074 1.8170 1.0543 1.0543 1.1409 1.1409
1.0438 1.0438 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3116.48070892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82057763
PAW double counting = 5765.44407925 -5703.93122286
entropy T*S EENTRO = 0.01449581
eigenvalues EBANDS = -563.96793502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55514551 eV
energy without entropy = -90.56964131 energy(sigma->0) = -90.55997744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3579904E-04 (-0.8858942E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0504907 magnetization
Broyden mixing:
rms(total) = 0.41422E-03 rms(broyden)= 0.41406E-03
rms(prec ) = 0.50951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0892
7.9033 4.7624 2.8051 2.6797 2.2310 1.7902 1.0700 1.0700 1.1374 1.1374
1.0465 1.0465 0.8973 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3116.49452045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82139385
PAW double counting = 5765.86325530 -5704.35059086
entropy T*S EENTRO = 0.01449521
eigenvalues EBANDS = -563.95478296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55518130 eV
energy without entropy = -90.56967652 energy(sigma->0) = -90.56001304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.6874019E-05 (-0.1480398E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0504907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.91041741
-Hartree energ DENC = -3116.49244114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82130808
PAW double counting = 5765.67077886 -5704.15808692
entropy T*S EENTRO = 0.01449404
eigenvalues EBANDS = -563.95680970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55518818 eV
energy without entropy = -90.56968222 energy(sigma->0) = -90.56001953
--------------------------------------------------------------------------------------------------------
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 -79.6782 2 -79.7190 3 -79.6407 4 -79.4751 5 -93.1170
6 -93.1301 7 -93.0941 8 -93.3444 9 -39.5824 10 -39.5466
11 -39.6774 12 -39.6886 13 -39.8268 14 -39.6310 15 -40.6202
16 -39.7413 17 -39.6599 18 -40.7271
E-fermi : -5.6738 XC(G=0): -2.5663 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2778 2.00000
2 -23.7736 2.00000
3 -23.6298 2.00000
4 -23.0990 2.00000
5 -14.2095 2.00000
6 -13.1799 2.00000
7 -12.7855 2.00000
8 -11.0297 2.00000
9 -10.6309 2.00000
10 -9.7542 2.00000
11 -9.5621 2.00000
12 -9.2587 2.00000
13 -9.1643 2.00000
14 -8.8426 2.00000
15 -8.6744 2.00000
16 -8.3584 2.00000
17 -8.1688 2.00000
18 -7.4884 2.00000
19 -7.3691 2.00000
20 -7.1457 2.00000
21 -6.9756 2.00000
22 -6.4472 2.00000
23 -6.1783 2.00209
24 -6.1285 2.00599
25 -5.8303 1.97109
26 0.0801 0.00000
27 0.2209 0.00000
28 0.4543 0.00000
29 0.5645 0.00000
30 0.7613 0.00000
31 1.2106 0.00000
32 1.3666 0.00000
33 1.4646 0.00000
34 1.5545 0.00000
35 1.6061 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2782 2.00000
2 -23.7740 2.00000
3 -23.6303 2.00000
4 -23.0995 2.00000
5 -14.2097 2.00000
6 -13.1802 2.00000
7 -12.7859 2.00000
8 -11.0303 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.760 20.565 0.047 0.033 -0.005 -0.059 -0.042 0.006
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-0.026 0.033 0.010 -10.241 0.051 -0.013 12.649 -0.068
0.004 -0.005 -0.046 0.051 -10.350 0.062 -0.068 12.795
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total augmentation occupancy for first ion, spin component: 1
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-0.007 -0.003 0.064 -0.069 0.420 0.018 -0.019 0.079
------------------------ 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 403.18248 1302.61295 -558.88716 -58.05658 -85.50685 -584.78735
Hartree 1046.56035 1735.69360 334.22335 -45.50382 -59.84446 -390.06000
E(xc) -204.19177 -203.75415 -204.90541 -0.04963 0.03395 -0.43434
Local -2022.57427 -3597.45498 -369.15106 102.87835 145.56359 960.06578
n-local 15.28510 14.15434 14.84584 1.36839 -1.42741 0.32885
augment 7.26729 6.98666 8.03762 -0.16192 0.15085 0.48881
Kinetic 740.44055 734.58362 765.29716 -2.98080 1.98255 15.37280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4972132 0.3550956 -3.0066053 -2.5060076 0.9522308 0.9745435
in kB -10.4096877 0.5689262 -4.8171148 -4.0150686 1.5256426 1.5613915
external PRESSURE = -4.8859588 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
-----------------------------------------------------------------------------------------------
-.474E+02 0.189E+03 0.793E+02 0.490E+02 -.205E+03 -.900E+02 -.153E+01 0.151E+02 0.109E+02 0.756E-04 -.589E-03 -.227E-03
-.184E+03 -.640E+02 0.207E+02 0.195E+03 0.689E+02 -.109E+02 -.108E+02 -.493E+01 -.994E+01 0.209E-03 0.549E-03 0.363E-03
0.118E+03 0.687E+02 -.174E+03 -.122E+03 -.741E+02 0.191E+03 0.439E+01 0.546E+01 -.166E+02 -.271E-03 -.114E-03 0.121E-02
0.149E+03 -.118E+03 0.954E+02 -.166E+03 0.123E+03 -.115E+03 0.175E+02 -.440E+01 0.189E+02 0.997E-03 0.402E-04 0.615E-03
0.100E+03 0.155E+03 -.106E+02 -.103E+03 -.157E+03 0.104E+02 0.248E+01 0.211E+01 0.239E+00 0.273E-03 0.863E-03 0.545E-03
-.172E+03 0.810E+02 0.535E+02 0.175E+03 -.808E+02 -.544E+02 -.273E+01 -.361E+00 0.882E+00 -.631E-03 0.412E-03 0.217E-03
0.100E+03 -.896E+02 -.142E+03 -.990E+02 0.919E+02 0.145E+03 -.822E+00 -.255E+01 -.268E+01 -.338E-04 -.161E-02 0.131E-02
-.540E+02 -.157E+03 0.831E+02 0.584E+02 0.158E+03 -.871E+02 -.506E+01 -.133E+01 0.407E+01 0.140E-02 -.294E-03 -.112E-03
0.776E+01 0.399E+02 -.316E+02 -.764E+01 -.421E+02 0.334E+02 -.343E-01 0.234E+01 -.205E+01 -.347E-05 -.168E-04 0.617E-04
0.411E+02 0.212E+02 0.304E+02 -.433E+02 -.217E+02 -.325E+02 0.224E+01 0.409E+00 0.216E+01 0.431E-05 -.795E-05 0.186E-04
-.275E+02 0.144E+02 0.472E+02 0.284E+02 -.150E+02 -.501E+02 -.879E+00 0.455E+00 0.302E+01 0.821E-06 -.732E-05 -.551E-04
-.446E+02 0.158E+02 -.258E+02 0.468E+02 -.164E+02 0.279E+02 -.222E+01 0.502E+00 -.220E+01 -.371E-05 0.376E-04 0.481E-04
0.463E+02 -.169E+02 -.240E+02 -.493E+02 0.176E+02 0.246E+02 0.297E+01 -.630E+00 -.974E+00 -.338E-05 -.742E-04 0.142E-03
-.168E+02 -.255E+02 -.491E+02 0.190E+02 0.268E+02 0.515E+02 -.215E+01 -.134E+01 -.198E+01 0.137E-04 -.308E-04 0.105E-03
-.128E+02 -.339E+02 -.102E+02 0.165E+02 0.361E+02 0.118E+02 -.413E+01 -.180E+01 -.169E+01 0.460E-04 0.120E-03 0.239E-04
-.118E+01 -.231E+02 0.509E+02 0.643E+00 0.238E+02 -.540E+02 0.420E+00 -.916E+00 0.304E+01 0.925E-04 0.650E-04 -.553E-04
-.350E+02 -.386E+02 -.711E+01 0.363E+02 0.405E+02 0.840E+01 -.211E+01 -.194E+01 -.904E+00 -.452E-04 -.180E-04 -.261E-04
0.309E+02 -.265E+02 0.877E+01 -.347E+02 0.254E+02 -.102E+02 0.433E+01 0.174E+01 0.156E+01 0.966E-04 0.229E-03 0.429E-04
-----------------------------------------------------------------------------------------------
-.182E+01 -.792E+01 -.574E+01 -.639E-13 0.117E-12 -.107E-13 0.181E+01 0.791E+01 0.572E+01 0.221E-02 -.442E-03 0.422E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74813 2.27446 4.86431 0.104349 -0.037488 0.127000
5.74129 4.77752 4.76518 0.169228 -0.041831 -0.163464
2.97547 3.51903 6.51720 0.003644 0.071582 0.105709
3.30288 5.75607 5.03982 0.975003 0.050938 -0.333118
3.31091 2.16077 5.65812 -0.150374 -0.132803 0.035373
6.08890 3.19500 4.60152 -0.117279 -0.172566 -0.051078
2.85170 5.15987 6.51620 0.297554 -0.262359 -0.105668
4.88919 6.13498 4.47602 -0.721771 -0.144075 0.113693
3.33906 1.02757 6.64194 0.091331 0.161109 -0.191675
2.24428 1.96238 4.63065 0.088697 -0.023601 0.050693
6.51445 2.96780 3.19251 0.093350 -0.142993 0.090639
7.13642 2.93263 5.62975 -0.036007 -0.192766 -0.126327
1.45874 5.47444 6.93953 0.027217 0.129540 -0.297000
3.83450 5.76278 7.43710 0.101986 -0.045230 0.447231
3.88339 8.10400 5.30055 -0.519307 0.449305 -0.151716
4.68594 6.53065 3.06053 -0.118930 -0.236147 -0.112889
5.88436 7.15458 4.99510 -0.762217 -0.061701 0.384784
3.21125 7.83065 5.04457 0.473527 0.631086 0.177813
-----------------------------------------------------------------------------------
total drift: -0.006666 -0.012013 -0.016048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5551881786 eV
energy without entropy= -90.5696822192 energy(sigma->0) = -90.56001953
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.212
2 1.235 2.991 0.005 4.231
3 1.235 2.975 0.005 4.215
4 1.245 2.932 0.006 4.183
5 0.670 0.949 0.305 1.923
6 0.673 0.958 0.311 1.941
7 0.674 0.960 0.302 1.936
8 0.670 0.923 0.280 1.873
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.155 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.152 0.001 0.000 0.154
--------------------------------------------------
tot 9.16 15.67 1.22 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 153.286
User time (sec): 152.554
System time (sec): 0.732
Elapsed time (sec): 153.778
Maximum memory used (kb): 890604.
Average memory used (kb): N/A
Minor page faults: 158004
Major page faults: 0
Voluntary context switches: 3465