./iterations/neb0_image09_iter160_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 03:57:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 5 1.64 6 1.64
2 0.567 0.453 0.400- 6 1.64 8 1.65
3 0.324 0.350 0.678- 7 1.65 5 1.65
4 0.374 0.579 0.542- 8 1.64 7 1.65
5 0.334 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.509 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.219 0.213 0.489- 5 1.49
11 0.660 0.229 0.325- 6 1.48
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.541 0.658- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.320 0.901 0.423- 18 0.76
16 0.473 0.678 0.332- 8 1.49
17 0.614 0.665 0.534- 8 1.49
18 0.291 0.855 0.476- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471735810 0.217186000 0.494162170
0.566930770 0.452550000 0.400249450
0.323908540 0.349748480 0.678060760
0.374027150 0.578943830 0.542231880
0.333849840 0.215459880 0.583000300
0.605353720 0.298870700 0.444535650
0.299003730 0.512284970 0.672895620
0.509339660 0.597967560 0.451868570
0.336101900 0.096650790 0.671908760
0.218520410 0.213086990 0.488971450
0.659558600 0.229158840 0.325262160
0.704243090 0.302766510 0.556263980
0.153732370 0.540586880 0.657957070
0.355100610 0.569001590 0.798506720
0.319994700 0.900666200 0.423175870
0.473229440 0.677847940 0.331761900
0.614373440 0.664806870 0.534172860
0.291082340 0.854933880 0.476072590
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)
0.47173581 0.21718600 0.49416217
0.56693077 0.45255000 0.40024945
0.32390854 0.34974848 0.67806076
0.37402715 0.57894383 0.54223188
0.33384984 0.21545988 0.58300030
0.60535372 0.29887070 0.44453565
0.29900373 0.51228497 0.67289562
0.50933966 0.59796756 0.45186857
0.33610190 0.09665079 0.67190876
0.21852041 0.21308699 0.48897145
0.65955860 0.22915884 0.32526216
0.70424309 0.30276651 0.55626398
0.15373237 0.54058688 0.65795707
0.35510061 0.56900159 0.79850672
0.31999470 0.90066620 0.42317587
0.47322944 0.67784794 0.33176190
0.61437344 0.66480687 0.53417286
0.29108234 0.85493388 0.47607259
position of ions in cartesian coordinates (Angst):
4.71735810 2.17186000 4.94162170
5.66930770 4.52550000 4.00249450
3.23908540 3.49748480 6.78060760
3.74027150 5.78943830 5.42231880
3.33849840 2.15459880 5.83000300
6.05353720 2.98870700 4.44535650
2.99003730 5.12284970 6.72895620
5.09339660 5.97967560 4.51868570
3.36101900 0.96650790 6.71908760
2.18520410 2.13086990 4.88971450
6.59558600 2.29158840 3.25262160
7.04243090 3.02766510 5.56263980
1.53732370 5.40586880 6.57957070
3.55100610 5.69001590 7.98506720
3.19994700 9.00666200 4.23175870
4.73229440 6.77847940 3.31761900
6.14373440 6.64806870 5.34172860
2.91082340 8.54933880 4.76072590
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4055 (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) : 0.3740867E+03 (-0.1427964E+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 = 1069.64017110
-Hartree energ DENC = -2861.37193415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04748009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01911962
eigenvalues EBANDS = -266.97294362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.08671103 eV
energy without entropy = 374.06759141 energy(sigma->0) = 374.08033782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708049E+03 (-0.3580115E+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 = 1069.64017110
-Hartree energ DENC = -2861.37193415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04748009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145494
eigenvalues EBANDS = -637.76022480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28176516 eV
energy without entropy = 3.28031022 energy(sigma->0) = 3.28128018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9989047E+02 (-0.9955878E+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 = 1069.64017110
-Hartree energ DENC = -2861.37193415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04748009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446656
eigenvalues EBANDS = -737.66370313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.60870155 eV
energy without entropy = -96.62316811 energy(sigma->0) = -96.61352373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4625018E+01 (-0.4614165E+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 = 1069.64017110
-Hartree energ DENC = -2861.37193415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04748009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01815081
eigenvalues EBANDS = -742.29240504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23371921 eV
energy without entropy = -101.25187002 energy(sigma->0) = -101.23976948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9156672E-01 (-0.9152571E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6999946 magnetization
Broyden mixing:
rms(total) = 0.22672E+01 rms(broyden)= 0.22664E+01
rms(prec ) = 0.27705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -2861.37193415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04748009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01779736
eigenvalues EBANDS = -742.38361831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32528593 eV
energy without entropy = -101.34308329 energy(sigma->0) = -101.33121838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8657117E+01 (-0.3094267E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1313751 magnetization
Broyden mixing:
rms(total) = 0.11889E+01 rms(broyden)= 0.11885E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -2963.33047865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88043802
PAW double counting = 3154.06105500 -3092.45146806
entropy T*S EENTRO = 0.01760817
eigenvalues EBANDS = -637.12064537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66816859 eV
energy without entropy = -92.68577676 energy(sigma->0) = -92.67403798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8618844E+00 (-0.1723778E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0453510 magnetization
Broyden mixing:
rms(total) = 0.47920E+00 rms(broyden)= 0.47914E+00
rms(prec ) = 0.58290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1146 1.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -2989.66131952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05550500
PAW double counting = 4865.91067745 -4804.42524810
entropy T*S EENTRO = 0.01546874
eigenvalues EBANDS = -611.97669007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80628420 eV
energy without entropy = -91.82175294 energy(sigma->0) = -91.81144045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3748909E+00 (-0.5406223E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0642458 magnetization
Broyden mixing:
rms(total) = 0.16305E+00 rms(broyden)= 0.16304E+00
rms(prec ) = 0.22204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1958 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3005.23064388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35452616
PAW double counting = 5632.48994066 -5571.01575232
entropy T*S EENTRO = 0.01411410
eigenvalues EBANDS = -597.31890032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43139331 eV
energy without entropy = -91.44550740 energy(sigma->0) = -91.43609801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8182961E-01 (-0.1315262E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0665139 magnetization
Broyden mixing:
rms(total) = 0.42259E-01 rms(broyden)= 0.42238E-01
rms(prec ) = 0.85233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
2.4291 1.0970 1.0970 1.6707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3020.98509994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35890303
PAW double counting = 5934.79337505 -5873.37200436
entropy T*S EENTRO = 0.01406218
eigenvalues EBANDS = -582.43412195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34956370 eV
energy without entropy = -91.36362588 energy(sigma->0) = -91.35425109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8329889E-02 (-0.4407756E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0559258 magnetization
Broyden mixing:
rms(total) = 0.29961E-01 rms(broyden)= 0.29949E-01
rms(prec ) = 0.53081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
2.4724 2.4724 0.9473 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3030.73453949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74153173
PAW double counting = 5947.31273606 -5885.90660369
entropy T*S EENTRO = 0.01442315
eigenvalues EBANDS = -573.04410385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34123381 eV
energy without entropy = -91.35565695 energy(sigma->0) = -91.34604152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4256350E-02 (-0.1176770E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0627112 magnetization
Broyden mixing:
rms(total) = 0.13231E-01 rms(broyden)= 0.13224E-01
rms(prec ) = 0.29318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
2.7881 1.9132 1.9132 0.9535 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3032.07446313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65824331
PAW double counting = 5869.94150697 -5808.48995201
entropy T*S EENTRO = 0.01438481
eigenvalues EBANDS = -571.67053241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34549016 eV
energy without entropy = -91.35987497 energy(sigma->0) = -91.35028510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3128893E-02 (-0.2779188E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0631608 magnetization
Broyden mixing:
rms(total) = 0.10504E-01 rms(broyden)= 0.10503E-01
rms(prec ) = 0.18966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7682
3.5634 2.5433 1.9978 0.9914 0.9914 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3035.05644194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75504770
PAW double counting = 5884.90300292 -5823.44798711
entropy T*S EENTRO = 0.01433907
eigenvalues EBANDS = -568.79190197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34861905 eV
energy without entropy = -91.36295812 energy(sigma->0) = -91.35339874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3604364E-02 (-0.1172613E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0614624 magnetization
Broyden mixing:
rms(total) = 0.45614E-02 rms(broyden)= 0.45596E-02
rms(prec ) = 0.91210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
4.2071 2.5344 2.1504 1.3794 0.9426 1.0869 1.1742 1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3036.60517962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76540543
PAW double counting = 5882.99439012 -5821.53870850
entropy T*S EENTRO = 0.01438118
eigenvalues EBANDS = -567.25783431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35222342 eV
energy without entropy = -91.36660460 energy(sigma->0) = -91.35701714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3383520E-02 (-0.7542486E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0605659 magnetization
Broyden mixing:
rms(total) = 0.35749E-02 rms(broyden)= 0.35720E-02
rms(prec ) = 0.58382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8834
5.3379 2.6522 2.2908 1.4229 0.9191 1.0881 1.0881 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3037.29206784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77496812
PAW double counting = 5890.48007016 -5829.02663411
entropy T*S EENTRO = 0.01444150
eigenvalues EBANDS = -566.58170706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35560694 eV
energy without entropy = -91.37004844 energy(sigma->0) = -91.36042077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1262491E-02 (-0.1455972E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0602047 magnetization
Broyden mixing:
rms(total) = 0.33550E-02 rms(broyden)= 0.33546E-02
rms(prec ) = 0.48325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
6.1674 2.8074 2.3665 1.9063 1.1735 1.1735 0.9479 0.9479 1.1084 1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3037.47276996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77877097
PAW double counting = 5892.07096214 -5830.61850104
entropy T*S EENTRO = 0.01441680
eigenvalues EBANDS = -566.40507063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35686943 eV
energy without entropy = -91.37128623 energy(sigma->0) = -91.36167503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1458362E-02 (-0.3188127E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0612371 magnetization
Broyden mixing:
rms(total) = 0.15803E-02 rms(broyden)= 0.15777E-02
rms(prec ) = 0.23679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0333
6.9216 3.2622 2.5589 1.9948 1.3117 1.1576 1.1576 0.9495 0.9495 1.0512
1.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3037.35043174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76605318
PAW double counting = 5886.48328794 -5825.02845403
entropy T*S EENTRO = 0.01438795
eigenvalues EBANDS = -566.51849338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35832779 eV
energy without entropy = -91.37271574 energy(sigma->0) = -91.36312377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4361164E-03 (-0.6185017E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0614045 magnetization
Broyden mixing:
rms(total) = 0.12369E-02 rms(broyden)= 0.12365E-02
rms(prec ) = 0.16195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0247
7.0716 3.4580 2.5873 2.3146 1.6202 1.0611 1.0611 0.9163 0.9855 0.9855
1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3037.33909289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76474470
PAW double counting = 5886.46028561 -5825.00553102
entropy T*S EENTRO = 0.01440585
eigenvalues EBANDS = -566.52889845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35876390 eV
energy without entropy = -91.37316976 energy(sigma->0) = -91.36356585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2419657E-03 (-0.4086446E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0612501 magnetization
Broyden mixing:
rms(total) = 0.89255E-03 rms(broyden)= 0.89214E-03
rms(prec ) = 0.10997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0421
7.2846 4.1418 2.6840 2.4210 1.7792 1.1614 1.1614 0.9768 0.9768 1.0806
1.0806 0.9246 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3037.31232464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76356085
PAW double counting = 5886.15095060 -5824.69631416
entropy T*S EENTRO = 0.01441157
eigenvalues EBANDS = -566.55461238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35900587 eV
energy without entropy = -91.37341744 energy(sigma->0) = -91.36380973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5771504E-04 (-0.7972643E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0610767 magnetization
Broyden mixing:
rms(total) = 0.45171E-03 rms(broyden)= 0.45154E-03
rms(prec ) = 0.59479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0436
7.5649 4.3841 2.7533 2.4017 1.8848 0.9522 0.9938 0.9938 1.1360 1.1360
1.1621 1.1621 1.0426 1.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3037.32748993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76474974
PAW double counting = 5887.15587373 -5825.70162916
entropy T*S EENTRO = 0.01441026
eigenvalues EBANDS = -566.54030052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35906358 eV
energy without entropy = -91.37347385 energy(sigma->0) = -91.36386701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2964252E-04 (-0.5775823E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0610275 magnetization
Broyden mixing:
rms(total) = 0.14724E-03 rms(broyden)= 0.14681E-03
rms(prec ) = 0.22217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0676
7.8679 4.6441 2.7217 2.7217 2.0314 1.7415 1.0208 1.0208 1.1560 1.1560
1.0894 1.0894 0.9175 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3037.32834818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76505136
PAW double counting = 5887.16011044 -5825.70589732
entropy T*S EENTRO = 0.01440447
eigenvalues EBANDS = -566.53973630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35909323 eV
energy without entropy = -91.37349770 energy(sigma->0) = -91.36389472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1968067E-04 (-0.3891299E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0610484 magnetization
Broyden mixing:
rms(total) = 0.25173E-03 rms(broyden)= 0.25166E-03
rms(prec ) = 0.31562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0268
7.9472 4.8119 2.7958 2.7958 2.1377 1.8104 1.0237 1.0237 1.0971 1.0971
1.0428 1.0428 0.9140 0.9140 0.9875 0.9875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3037.32263931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76477035
PAW double counting = 5887.14850512 -5825.69426885
entropy T*S EENTRO = 0.01440308
eigenvalues EBANDS = -566.54520558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35911291 eV
energy without entropy = -91.37351598 energy(sigma->0) = -91.36391393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2435552E-05 (-0.5333787E-07)
number of electron 49.9999983 magnetization
augmentation part 2.0610484 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.64017110
-Hartree energ DENC = -3037.32387901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76482725
PAW double counting = 5887.23419888 -5825.77996895
entropy T*S EENTRO = 0.01440449
eigenvalues EBANDS = -566.54402029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35911534 eV
energy without entropy = -91.37351983 energy(sigma->0) = -91.36391684
--------------------------------------------------------------------------------------------------------
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 -79.6895 2 -79.6883 3 -79.7273 4 -79.7646 5 -93.1383
6 -93.1360 7 -93.1917 8 -93.1391 9 -39.6970 10 -39.6530
11 -39.6863 12 -39.6375 13 -39.7136 14 -39.7258 15 -40.3848
16 -39.6617 17 -39.6326 18 -40.3901
E-fermi : -5.7213 XC(G=0): -2.6009 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3195 2.00000
2 -23.8014 2.00000
3 -23.7834 2.00000
4 -23.2422 2.00000
5 -14.2909 2.00000
6 -13.1128 2.00000
7 -12.9938 2.00000
8 -11.0606 2.00000
9 -10.2796 2.00000
10 -9.6576 2.00000
11 -9.3982 2.00000
12 -9.1758 2.00000
13 -9.1346 2.00000
14 -9.0224 2.00000
15 -8.8025 2.00000
16 -8.4874 2.00000
17 -8.1208 2.00000
18 -7.6799 2.00000
19 -7.6343 2.00000
20 -7.1677 2.00000
21 -6.9546 2.00000
22 -6.8564 2.00000
23 -6.2190 2.00244
24 -6.1780 2.00577
25 -5.8841 1.98701
26 0.1856 0.00000
27 0.3868 0.00000
28 0.5141 0.00000
29 0.5773 0.00000
30 0.7432 0.00000
31 1.2936 0.00000
32 1.3962 0.00000
33 1.5072 0.00000
34 1.5612 0.00000
35 1.7723 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3200 2.00000
2 -23.8018 2.00000
3 -23.7839 2.00000
4 -23.2427 2.00000
5 -14.2911 2.00000
6 -13.1133 2.00000
7 -12.9940 2.00000
8 -11.0612 2.00000
9 -10.2779 2.00000
10 -9.6599 2.00000
11 -9.3980 2.00000
12 -9.1770 2.00000
13 -9.1354 2.00000
14 -9.0228 2.00000
15 -8.8027 2.00000
16 -8.4879 2.00000
17 -8.1215 2.00000
18 -7.6804 2.00000
19 -7.6354 2.00000
20 -7.1689 2.00000
21 -6.9553 2.00000
22 -6.8575 2.00000
23 -6.2153 2.00265
24 -6.1789 2.00567
25 -5.8914 2.00362
26 0.3112 0.00000
27 0.3349 0.00000
28 0.5743 0.00000
29 0.6781 0.00000
30 0.7174 0.00000
31 0.9581 0.00000
32 1.4054 0.00000
33 1.5168 0.00000
34 1.6777 0.00000
35 1.6980 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3199 2.00000
2 -23.8019 2.00000
3 -23.7838 2.00000
4 -23.2427 2.00000
5 -14.2905 2.00000
6 -13.1146 2.00000
7 -12.9944 2.00000
8 -11.0601 2.00000
9 -10.2544 2.00000
10 -9.6354 2.00000
11 -9.4683 2.00000
12 -9.2876 2.00000
13 -9.1537 2.00000
14 -8.9036 2.00000
15 -8.7326 2.00000
16 -8.4880 2.00000
17 -8.1555 2.00000
18 -7.6787 2.00000
19 -7.6346 2.00000
20 -7.1695 2.00000
21 -6.9528 2.00000
22 -6.8692 2.00000
23 -6.2185 2.00246
24 -6.1823 2.00530
25 -5.8805 1.97796
26 0.2713 0.00000
27 0.4421 0.00000
28 0.5010 0.00000
29 0.6481 0.00000
30 0.9330 0.00000
31 1.0695 0.00000
32 1.2831 0.00000
33 1.4607 0.00000
34 1.5927 0.00000
35 1.7026 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3200 2.00000
2 -23.8018 2.00000
3 -23.7839 2.00000
4 -23.2427 2.00000
5 -14.2911 2.00000
6 -13.1132 2.00000
7 -12.9941 2.00000
8 -11.0611 2.00000
9 -10.2796 2.00000
10 -9.6581 2.00000
11 -9.3986 2.00000
12 -9.1764 2.00000
13 -9.1353 2.00000
14 -9.0232 2.00000
15 -8.8029 2.00000
16 -8.4870 2.00000
17 -8.1218 2.00000
18 -7.6806 2.00000
19 -7.6352 2.00000
20 -7.1691 2.00000
21 -6.9539 2.00000
22 -6.8572 2.00000
23 -6.2195 2.00241
24 -6.1797 2.00558
25 -5.8860 1.99150
26 0.2810 0.00000
27 0.4234 0.00000
28 0.5031 0.00000
29 0.6701 0.00000
30 0.7363 0.00000
31 0.8707 0.00000
32 1.3026 0.00000
33 1.5674 0.00000
34 1.6708 0.00000
35 1.7545 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3200 2.00000
2 -23.8018 2.00000
3 -23.7837 2.00000
4 -23.2427 2.00000
5 -14.2905 2.00000
6 -13.1148 2.00000
7 -12.9944 2.00000
8 -11.0600 2.00000
9 -10.2524 2.00000
10 -9.6372 2.00000
11 -9.4678 2.00000
12 -9.2875 2.00000
13 -9.1544 2.00000
14 -8.9036 2.00000
15 -8.7323 2.00000
16 -8.4879 2.00000
17 -8.1556 2.00000
18 -7.6787 2.00000
19 -7.6347 2.00000
20 -7.1697 2.00000
21 -6.9529 2.00000
22 -6.8691 2.00000
23 -6.2146 2.00269
24 -6.1821 2.00531
25 -5.8871 1.99409
26 0.3322 0.00000
27 0.5228 0.00000
28 0.5424 0.00000
29 0.6638 0.00000
30 0.9130 0.00000
31 1.0715 0.00000
32 1.2378 0.00000
33 1.4503 0.00000
34 1.5098 0.00000
35 1.5370 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3199 2.00000
2 -23.8019 2.00000
3 -23.7838 2.00000
4 -23.2426 2.00000
5 -14.2905 2.00000
6 -13.1146 2.00000
7 -12.9943 2.00000
8 -11.0601 2.00000
9 -10.2542 2.00000
10 -9.6353 2.00000
11 -9.4682 2.00000
12 -9.2875 2.00000
13 -9.1543 2.00000
14 -8.9038 2.00000
15 -8.7326 2.00000
16 -8.4870 2.00000
17 -8.1560 2.00000
18 -7.6788 2.00000
19 -7.6346 2.00000
20 -7.1696 2.00000
21 -6.9515 2.00000
22 -6.8690 2.00000
23 -6.2183 2.00248
24 -6.1833 2.00519
25 -5.8816 1.98070
26 0.3626 0.00000
27 0.3872 0.00000
28 0.5674 0.00000
29 0.7063 0.00000
30 0.9180 0.00000
31 1.0274 0.00000
32 1.2493 0.00000
33 1.3693 0.00000
34 1.5306 0.00000
35 1.7453 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3199 2.00000
2 -23.8017 2.00000
3 -23.7839 2.00000
4 -23.2428 2.00000
5 -14.2911 2.00000
6 -13.1133 2.00000
7 -12.9940 2.00000
8 -11.0612 2.00000
9 -10.2776 2.00000
10 -9.6597 2.00000
11 -9.3980 2.00000
12 -9.1772 2.00000
13 -9.1354 2.00000
14 -9.0233 2.00000
15 -8.8026 2.00000
16 -8.4868 2.00000
17 -8.1219 2.00000
18 -7.6804 2.00000
19 -7.6354 2.00000
20 -7.1694 2.00000
21 -6.9542 2.00000
22 -6.8571 2.00000
23 -6.2151 2.00266
24 -6.1797 2.00557
25 -5.8925 2.00606
26 0.2946 0.00000
27 0.3940 0.00000
28 0.5308 0.00000
29 0.7121 0.00000
30 0.8619 0.00000
31 1.0715 0.00000
32 1.1946 0.00000
33 1.4030 0.00000
34 1.5992 0.00000
35 1.7614 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3195 2.00000
2 -23.8014 2.00000
3 -23.7835 2.00000
4 -23.2423 2.00000
5 -14.2904 2.00000
6 -13.1146 2.00000
7 -12.9941 2.00000
8 -11.0596 2.00000
9 -10.2520 2.00000
10 -9.6369 2.00000
11 -9.4672 2.00000
12 -9.2871 2.00000
13 -9.1546 2.00000
14 -8.9033 2.00000
15 -8.7320 2.00000
16 -8.4865 2.00000
17 -8.1558 2.00000
18 -7.6780 2.00000
19 -7.6341 2.00000
20 -7.1693 2.00000
21 -6.9514 2.00000
22 -6.8682 2.00000
23 -6.2138 2.00274
24 -6.1829 2.00523
25 -5.8874 1.99491
26 0.3560 0.00000
27 0.4729 0.00000
28 0.5570 0.00000
29 0.6869 0.00000
30 1.0173 0.00000
31 1.2025 0.00000
32 1.2385 0.00000
33 1.4114 0.00000
34 1.5331 0.00000
35 1.6368 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
13.681 -16.763 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.763 20.569 0.048 0.025 -0.003 -0.061 -0.031 0.004
-0.038 0.048 -10.245 0.013 -0.038 12.655 -0.018 0.051
-0.019 0.025 0.013 -10.253 0.065 -0.018 12.665 -0.087
0.002 -0.003 -0.038 0.065 -10.346 0.051 -0.087 12.789
0.048 -0.061 12.655 -0.018 0.051 -15.551 0.024 -0.068
0.024 -0.031 -0.018 12.665 -0.087 0.024 -15.565 0.117
-0.003 0.004 0.051 -0.087 12.789 -0.068 0.117 -15.731
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.133 0.066 -0.009 0.054 0.027 -0.004
0.577 0.140 0.123 0.062 -0.008 0.025 0.012 -0.002
0.133 0.123 2.262 -0.030 0.074 0.276 -0.019 0.052
0.066 0.062 -0.030 2.299 -0.126 -0.019 0.291 -0.088
-0.009 -0.008 0.074 -0.126 2.469 0.052 -0.089 0.414
0.054 0.025 0.276 -0.019 0.052 0.038 -0.006 0.015
0.027 0.012 -0.019 0.291 -0.089 -0.006 0.043 -0.025
-0.004 -0.002 0.052 -0.088 0.414 0.015 -0.025 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 104.78788 1220.42032 -255.57015 -45.85954 -50.08127 -738.15405
Hartree 807.37585 1674.75535 555.19176 -38.16161 -31.13032 -476.27291
E(xc) -204.54319 -203.96613 -204.69240 0.02485 -0.11360 -0.67208
Local -1491.73345 -3454.55291 -886.51054 85.36279 76.96977 1188.43313
n-local 15.11776 14.33668 14.95380 -0.38445 0.27651 0.97116
augment 7.63310 6.98265 7.91608 0.01966 0.07636 0.79994
Kinetic 750.90439 731.43921 757.87279 -1.02725 4.19077 24.68745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9245958 -3.0517734 -3.3055925 -0.0255476 0.1882124 -0.2073603
in kB -4.6857211 -4.8894822 -5.2961454 -0.0409318 0.3015497 -0.3322279
external PRESSURE = -4.9571162 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.183E+03 0.582E+02 0.361E+02 -.199E+03 -.662E+02 -.888E+00 0.155E+02 0.790E+01 0.148E-03 0.202E-03 0.196E-03
-.124E+03 -.443E+02 0.167E+03 0.128E+03 0.460E+02 -.186E+03 -.357E+01 -.167E+01 0.190E+02 0.177E-03 0.266E-03 -.495E-03
0.792E+02 0.580E+02 -.191E+03 -.761E+02 -.638E+02 0.211E+03 -.305E+01 0.578E+01 -.195E+02 -.713E-04 -.194E-05 0.633E-03
0.900E+02 -.156E+03 0.149E+02 -.103E+03 0.165E+03 -.225E+02 0.123E+02 -.924E+01 0.786E+01 0.237E-04 0.258E-03 0.350E-04
0.113E+03 0.141E+03 -.195E+02 -.116E+03 -.143E+03 0.192E+02 0.253E+01 0.230E+01 0.308E+00 -.836E-03 0.308E-03 0.866E-03
-.167E+03 0.796E+02 0.398E+02 0.170E+03 -.808E+02 -.397E+02 -.331E+01 0.118E+01 -.876E-01 0.663E-03 0.920E-03 -.429E-03
0.107E+03 -.917E+02 -.130E+03 -.109E+03 0.933E+02 0.132E+03 0.188E+01 -.151E+01 -.237E+01 0.171E-03 -.277E-03 -.150E-04
-.769E+02 -.154E+03 0.590E+02 0.785E+02 0.157E+03 -.594E+02 -.145E+01 -.303E+01 0.332E+00 -.284E-04 -.344E-03 -.547E-04
0.881E+01 0.411E+02 -.306E+02 -.876E+01 -.437E+02 0.326E+02 -.524E-01 0.258E+01 -.192E+01 -.614E-04 -.549E-04 0.728E-04
0.455E+02 0.155E+02 0.266E+02 -.480E+02 -.156E+02 -.286E+02 0.245E+01 0.560E-01 0.201E+01 -.827E-04 0.220E-07 0.283E-04
-.294E+02 0.261E+02 0.392E+02 0.306E+02 -.276E+02 -.418E+02 -.117E+01 0.151E+01 0.259E+01 0.614E-04 0.808E-05 -.786E-04
-.454E+02 0.817E+01 -.283E+02 0.475E+02 -.809E+01 0.306E+02 -.208E+01 -.720E-01 -.234E+01 0.683E-04 0.462E-04 0.303E-04
0.509E+02 -.162E+02 -.840E+01 -.540E+02 0.168E+02 0.809E+01 0.311E+01 -.607E+00 0.328E+00 -.441E-05 -.827E-05 0.446E-04
-.583E+01 -.240E+02 -.485E+02 0.702E+01 0.253E+02 0.512E+02 -.120E+01 -.121E+01 -.270E+01 0.813E-05 0.122E-04 0.329E-04
0.173E+01 -.131E+02 0.237E+02 0.860E-01 0.159E+02 -.271E+02 -.189E+01 -.299E+01 0.349E+01 0.154E-04 -.399E-04 0.467E-04
0.270E+01 -.325E+02 0.422E+02 -.346E+01 0.341E+02 -.448E+02 0.786E+00 -.173E+01 0.259E+01 0.215E-04 0.161E-04 -.227E-04
-.394E+02 -.325E+02 -.187E+02 0.416E+02 0.339E+02 0.204E+02 -.221E+01 -.141E+01 -.172E+01 -.297E-04 -.414E-05 -.491E-05
0.199E+02 0.340E+01 -.807E+01 -.217E+02 -.630E+01 0.114E+02 0.191E+01 0.302E+01 -.347E+01 0.531E-04 0.169E-04 0.517E-05
-----------------------------------------------------------------------------------------------
-.412E+01 -.850E+01 -.123E+02 0.142E-13 -.104E-12 -.195E-13 0.410E+01 0.850E+01 0.123E+02 0.297E-03 0.132E-02 0.892E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71736 2.17186 4.94162 0.065862 -0.025886 -0.020567
5.66931 4.52550 4.00249 -0.020083 0.029405 0.031758
3.23909 3.49748 6.78061 -0.000865 -0.005491 -0.000823
3.74027 5.78944 5.42232 -0.175676 -0.060099 0.178083
3.33850 2.15460 5.83000 0.000608 0.034766 0.005515
6.05354 2.98871 4.44536 -0.028144 -0.010491 -0.000568
2.99004 5.12285 6.72896 0.030950 0.031706 -0.085027
5.09340 5.97968 4.51869 0.186769 0.014663 -0.116806
3.36102 0.96651 6.71909 0.001468 0.017073 0.020594
2.18520 2.13087 4.88971 -0.029399 -0.023939 -0.006890
6.59559 2.29159 3.25262 -0.007386 0.009305 -0.002304
7.04243 3.02767 5.56264 -0.017578 0.012310 -0.018924
1.53732 5.40587 6.57957 0.009085 -0.000222 0.017642
3.55101 5.69002 7.98507 -0.006589 0.007045 -0.025016
3.19995 9.00666 4.23176 -0.076924 -0.090393 0.122400
4.73229 6.77848 3.31762 0.029230 -0.061143 0.043315
6.14373 6.64807 5.34173 -0.022404 -0.003954 -0.012110
2.91082 8.54934 4.76073 0.061076 0.125346 -0.130272
-----------------------------------------------------------------------------------
total drift: -0.015576 -0.005442 0.014573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3591153437 eV
energy without entropy= -91.3735198294 energy(sigma->0) = -91.36391684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.217
2 1.236 2.971 0.005 4.212
3 1.237 2.969 0.005 4.212
4 1.235 2.977 0.005 4.216
5 0.673 0.956 0.305 1.934
6 0.671 0.955 0.306 1.932
7 0.673 0.954 0.304 1.930
8 0.672 0.956 0.306 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.197
User time (sec): 158.337
System time (sec): 0.860
Elapsed time (sec): 159.526
Maximum memory used (kb): 893516.
Average memory used (kb): N/A
Minor page faults: 150855
Major page faults: 0
Voluntary context switches: 3886