./iterations/neb0_image09_iter56_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:05:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.212 0.494- 5 1.64 6 1.65
2 0.560 0.451 0.402- 6 1.64 8 1.64
3 0.329 0.356 0.675- 7 1.64 5 1.65
4 0.368 0.586 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.341 0.103 0.682- 5 1.49
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.477 0.677 0.329- 8 1.48
17 0.610 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472191570 0.211775970 0.494291040
0.560181290 0.451466570 0.402205910
0.329426090 0.355517780 0.674688330
0.367727830 0.585704560 0.538798550
0.336250170 0.216064770 0.586304460
0.603088120 0.299026630 0.444957890
0.296459140 0.516341260 0.669235040
0.506578890 0.599109750 0.451074070
0.340633660 0.102814410 0.682361730
0.217716810 0.208827560 0.496001420
0.658525110 0.231690490 0.324976860
0.702242570 0.307544470 0.556088800
0.149813520 0.538314330 0.655793030
0.350859950 0.576883640 0.793888650
0.323519750 0.877676660 0.413423670
0.477144230 0.677319090 0.328995030
0.610241430 0.663975940 0.536222000
0.307486030 0.852464060 0.481751510
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)
0.47219157 0.21177597 0.49429104
0.56018129 0.45146657 0.40220591
0.32942609 0.35551778 0.67468833
0.36772783 0.58570456 0.53879855
0.33625017 0.21606477 0.58630446
0.60308812 0.29902663 0.44495789
0.29645914 0.51634126 0.66923504
0.50657889 0.59910975 0.45107407
0.34063366 0.10281441 0.68236173
0.21771681 0.20882756 0.49600142
0.65852511 0.23169049 0.32497686
0.70224257 0.30754447 0.55608880
0.14981352 0.53831433 0.65579303
0.35085995 0.57688364 0.79388865
0.32351975 0.87767666 0.41342367
0.47714423 0.67731909 0.32899503
0.61024143 0.66397594 0.53622200
0.30748603 0.85246406 0.48175151
position of ions in cartesian coordinates (Angst):
4.72191570 2.11775970 4.94291040
5.60181290 4.51466570 4.02205910
3.29426090 3.55517780 6.74688330
3.67727830 5.85704560 5.38798550
3.36250170 2.16064770 5.86304460
6.03088120 2.99026630 4.44957890
2.96459140 5.16341260 6.69235040
5.06578890 5.99109750 4.51074070
3.40633660 1.02814410 6.82361730
2.17716810 2.08827560 4.96001420
6.58525110 2.31690490 3.24976860
7.02242570 3.07544470 5.56088800
1.49813520 5.38314330 6.55793030
3.50859950 5.76883640 7.93888650
3.23519750 8.77676660 4.13423670
4.77144230 6.77319090 3.28995030
6.10241430 6.63975940 5.36222000
3.07486030 8.52464060 4.81751510
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4063 (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) : 0.3745692E+03 (-0.1428057E+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 = 1077.21216706
-Hartree energ DENC = -2868.76267571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07904453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01634931
eigenvalues EBANDS = -266.70052224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.56918093 eV
energy without entropy = 374.55283162 energy(sigma->0) = 374.56373116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720515E+03 (-0.3596930E+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 = 1077.21216706
-Hartree energ DENC = -2868.76267571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07904453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00531097
eigenvalues EBANDS = -638.74095159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51771324 eV
energy without entropy = 2.51240227 energy(sigma->0) = 2.51594292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9937270E+02 (-0.9903702E+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 = 1077.21216706
-Hartree energ DENC = -2868.76267571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07904453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01450423
eigenvalues EBANDS = -738.12284759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.85498950 eV
energy without entropy = -96.86949373 energy(sigma->0) = -96.85982424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4378861E+01 (-0.4369927E+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 = 1077.21216706
-Hartree energ DENC = -2868.76267571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07904453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01860777
eigenvalues EBANDS = -742.50581187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23385023 eV
energy without entropy = -101.25245801 energy(sigma->0) = -101.24005283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8615631E-01 (-0.8611876E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6983228 magnetization
Broyden mixing:
rms(total) = 0.22677E+01 rms(broyden)= 0.22668E+01
rms(prec ) = 0.27712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -2868.76267571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07904453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01827448
eigenvalues EBANDS = -742.59163489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32000655 eV
energy without entropy = -101.33828102 energy(sigma->0) = -101.32609804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8653050E+01 (-0.3088689E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1292319 magnetization
Broyden mixing:
rms(total) = 0.11887E+01 rms(broyden)= 0.11883E+01
rms(prec ) = 0.13213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -2970.66049521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90835788
PAW double counting = 3152.82691365 -3091.21432473
entropy T*S EENTRO = 0.01701456
eigenvalues EBANDS = -637.39174079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66695637 eV
energy without entropy = -92.68397093 energy(sigma->0) = -92.67262789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8683261E+00 (-0.1713450E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0437215 magnetization
Broyden mixing:
rms(total) = 0.47963E+00 rms(broyden)= 0.47957E+00
rms(prec ) = 0.58383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1126 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -2997.00347803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08270901
PAW double counting = 4861.96441190 -4800.47465723
entropy T*S EENTRO = 0.01521819
eigenvalues EBANDS = -612.23015237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79863028 eV
energy without entropy = -91.81384847 energy(sigma->0) = -91.80370301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3780374E+00 (-0.5466567E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0626633 magnetization
Broyden mixing:
rms(total) = 0.16232E+00 rms(broyden)= 0.16230E+00
rms(prec ) = 0.22174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1940 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3012.72089139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38941181
PAW double counting = 5631.40933067 -5569.93067124
entropy T*S EENTRO = 0.01411342
eigenvalues EBANDS = -597.42920437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42059284 eV
energy without entropy = -91.43470626 energy(sigma->0) = -91.42529731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8219885E-01 (-0.1302225E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0647843 magnetization
Broyden mixing:
rms(total) = 0.42413E-01 rms(broyden)= 0.42391E-01
rms(prec ) = 0.85970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
2.4536 1.0964 1.0964 1.7133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3028.50355469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39061736
PAW double counting = 5930.53666717 -5869.11054268
entropy T*S EENTRO = 0.01410082
eigenvalues EBANDS = -582.51300022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33839399 eV
energy without entropy = -91.35249481 energy(sigma->0) = -91.34309426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8943326E-02 (-0.4665580E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0540267 magnetization
Broyden mixing:
rms(total) = 0.30539E-01 rms(broyden)= 0.30527E-01
rms(prec ) = 0.53459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
2.4918 2.4918 0.9529 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3038.64912336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78652288
PAW double counting = 5943.08304382 -5881.67188238
entropy T*S EENTRO = 0.01441684
eigenvalues EBANDS = -572.73974672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32945066 eV
energy without entropy = -91.34386750 energy(sigma->0) = -91.33425627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4633247E-02 (-0.1382356E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0617373 magnetization
Broyden mixing:
rms(total) = 0.15026E-01 rms(broyden)= 0.15018E-01
rms(prec ) = 0.30310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
2.8156 1.9683 1.9683 0.9471 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3039.70852097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68040867
PAW double counting = 5858.60664203 -5797.14667209
entropy T*S EENTRO = 0.01435277
eigenvalues EBANDS = -571.62761257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33408391 eV
energy without entropy = -91.34843668 energy(sigma->0) = -91.33886817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2912526E-02 (-0.3067225E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0622037 magnetization
Broyden mixing:
rms(total) = 0.12096E-01 rms(broyden)= 0.12096E-01
rms(prec ) = 0.20063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7929
3.6583 2.5591 2.0351 0.9685 1.0230 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3042.76426422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78198169
PAW double counting = 5877.50383320 -5816.04118058
entropy T*S EENTRO = 0.01431405
eigenvalues EBANDS = -568.67899883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33699643 eV
energy without entropy = -91.35131049 energy(sigma->0) = -91.34176778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3874547E-02 (-0.2037206E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0588062 magnetization
Broyden mixing:
rms(total) = 0.45577E-02 rms(broyden)= 0.45524E-02
rms(prec ) = 0.88319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
4.4070 2.5370 2.1872 1.4271 0.9643 1.0226 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3044.50328290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80622002
PAW double counting = 5882.35992328 -5820.90045941
entropy T*S EENTRO = 0.01436215
eigenvalues EBANDS = -566.96495237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34087098 eV
energy without entropy = -91.35523314 energy(sigma->0) = -91.34565837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3208553E-02 (-0.5166181E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0590687 magnetization
Broyden mixing:
rms(total) = 0.30626E-02 rms(broyden)= 0.30611E-02
rms(prec ) = 0.52300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
5.5880 2.6711 2.4131 1.6313 0.9183 1.0743 1.0743 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3044.99075944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80718220
PAW double counting = 5886.00501875 -5824.54506119
entropy T*S EENTRO = 0.01438868
eigenvalues EBANDS = -566.48216678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34407953 eV
energy without entropy = -91.35846822 energy(sigma->0) = -91.34887576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1696013E-02 (-0.1559359E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0585345 magnetization
Broyden mixing:
rms(total) = 0.33254E-02 rms(broyden)= 0.33250E-02
rms(prec ) = 0.45833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9608
6.0937 2.7280 2.1790 1.9477 1.2335 1.2335 0.9434 0.9434 1.1531 1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3045.23844313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81295069
PAW double counting = 5887.92063312 -5826.46298710
entropy T*S EENTRO = 0.01437566
eigenvalues EBANDS = -566.23962304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34577555 eV
energy without entropy = -91.36015121 energy(sigma->0) = -91.35056743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1131270E-02 (-0.2816234E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0596614 magnetization
Broyden mixing:
rms(total) = 0.17274E-02 rms(broyden)= 0.17251E-02
rms(prec ) = 0.24862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
6.8406 3.1627 2.5111 2.0077 0.9578 0.9578 1.0993 1.1469 1.1469 1.0676
1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3045.04257474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79732631
PAW double counting = 5879.74452928 -5818.28374034
entropy T*S EENTRO = 0.01434532
eigenvalues EBANDS = -566.42411091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34690682 eV
energy without entropy = -91.36125214 energy(sigma->0) = -91.35168859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3057852E-03 (-0.3677277E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0596649 magnetization
Broyden mixing:
rms(total) = 0.13388E-02 rms(broyden)= 0.13387E-02
rms(prec ) = 0.17529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9786
7.0398 3.3171 2.5534 2.0576 1.1916 1.1916 1.4246 1.1471 1.1471 0.9440
0.9440 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3045.06668060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79824056
PAW double counting = 5881.34052986 -5819.88043228
entropy T*S EENTRO = 0.01436218
eigenvalues EBANDS = -566.40055059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34721260 eV
energy without entropy = -91.36157479 energy(sigma->0) = -91.35200000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2381591E-03 (-0.5055507E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0595315 magnetization
Broyden mixing:
rms(total) = 0.10631E-02 rms(broyden)= 0.10624E-02
rms(prec ) = 0.13608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0301
7.3387 4.0738 2.4889 2.4889 1.8473 1.1326 1.1326 1.0430 1.0430 0.9337
0.9337 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3045.04659644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79761441
PAW double counting = 5881.70113033 -5820.24104776
entropy T*S EENTRO = 0.01437199
eigenvalues EBANDS = -566.42024155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34745076 eV
energy without entropy = -91.36182275 energy(sigma->0) = -91.35224143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1062560E-03 (-0.1055061E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0594210 magnetization
Broyden mixing:
rms(total) = 0.44700E-03 rms(broyden)= 0.44688E-03
rms(prec ) = 0.57940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0326
7.6492 4.3094 2.6836 2.4382 1.9255 1.0345 1.0345 1.1669 1.1669 1.1315
1.1315 0.9382 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3045.03490847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79737820
PAW double counting = 5881.77053942 -5820.31057398
entropy T*S EENTRO = 0.01436325
eigenvalues EBANDS = -566.43167369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34755702 eV
energy without entropy = -91.36192027 energy(sigma->0) = -91.35234477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3889429E-04 (-0.1242990E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0593278 magnetization
Broyden mixing:
rms(total) = 0.25717E-03 rms(broyden)= 0.25655E-03
rms(prec ) = 0.34478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0340
7.7475 4.5812 2.7116 2.5115 1.8637 1.8637 0.9988 0.9988 1.1554 1.1554
1.0979 1.0979 0.9025 0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3045.04663682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79822757
PAW double counting = 5882.24698319 -5820.78712571
entropy T*S EENTRO = 0.01435981
eigenvalues EBANDS = -566.42072221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34759591 eV
energy without entropy = -91.36195573 energy(sigma->0) = -91.35238252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1980328E-04 (-0.2699816E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0593238 magnetization
Broyden mixing:
rms(total) = 0.22321E-03 rms(broyden)= 0.22318E-03
rms(prec ) = 0.28179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0469
7.9270 4.9157 2.9506 2.5960 2.0865 2.0269 1.0163 1.0163 1.1754 1.1754
1.1137 1.1137 0.9409 0.9409 0.8776 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3045.04597615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79818190
PAW double counting = 5882.40831286 -5820.94848523
entropy T*S EENTRO = 0.01436162
eigenvalues EBANDS = -566.42132898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34761572 eV
energy without entropy = -91.36197733 energy(sigma->0) = -91.35240292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4702765E-05 (-0.1002113E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0593238 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21216706
-Hartree energ DENC = -3045.04451690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79810971
PAW double counting = 5882.39064355 -5820.93080567
entropy T*S EENTRO = 0.01436351
eigenvalues EBANDS = -566.42273287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34762042 eV
energy without entropy = -91.36198393 energy(sigma->0) = -91.35240825
--------------------------------------------------------------------------------------------------------
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 -79.6854 2 -79.7209 3 -79.7203 4 -79.7234 5 -93.1563
6 -93.1407 7 -93.1396 8 -93.1525 9 -39.6886 10 -39.6653
11 -39.6974 12 -39.6431 13 -39.6821 14 -39.6703 15 -40.4189
16 -39.7164 17 -39.6702 18 -40.4286
E-fermi : -5.7240 XC(G=0): -2.5955 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7938 2.00000
3 -23.7842 2.00000
4 -23.2418 2.00000
5 -14.2685 2.00000
6 -13.0447 2.00000
7 -13.0300 2.00000
8 -11.0434 2.00000
9 -10.2957 2.00000
10 -9.6759 2.00000
11 -9.4217 2.00000
12 -9.1963 2.00000
13 -9.1439 2.00000
14 -8.9807 2.00000
15 -8.7902 2.00000
16 -8.4855 2.00000
17 -8.1221 2.00000
18 -7.7044 2.00000
19 -7.5985 2.00000
20 -7.1501 2.00000
21 -6.9696 2.00000
22 -6.8413 2.00000
23 -6.2379 2.00169
24 -6.1751 2.00644
25 -5.8866 1.98658
26 0.1862 0.00000
27 0.4055 0.00000
28 0.4955 0.00000
29 0.6022 0.00000
30 0.7640 0.00000
31 1.2965 0.00000
32 1.4163 0.00000
33 1.4999 0.00000
34 1.5353 0.00000
35 1.7728 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7942 2.00000
3 -23.7847 2.00000
4 -23.2423 2.00000
5 -14.2688 2.00000
6 -13.0450 2.00000
7 -13.0305 2.00000
8 -11.0440 2.00000
9 -10.2941 2.00000
10 -9.6779 2.00000
11 -9.4215 2.00000
12 -9.1974 2.00000
13 -9.1448 2.00000
14 -8.9811 2.00000
15 -8.7901 2.00000
16 -8.4860 2.00000
17 -8.1226 2.00000
18 -7.7051 2.00000
19 -7.5996 2.00000
20 -7.1514 2.00000
21 -6.9706 2.00000
22 -6.8423 2.00000
23 -6.2349 2.00181
24 -6.1747 2.00648
25 -5.8941 2.00377
26 0.3182 0.00000
27 0.3422 0.00000
28 0.6069 0.00000
29 0.6712 0.00000
30 0.7299 0.00000
31 0.9307 0.00000
32 1.4343 0.00000
33 1.4606 0.00000
34 1.6716 0.00000
35 1.7276 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7943 2.00000
3 -23.7846 2.00000
4 -23.2423 2.00000
5 -14.2682 2.00000
6 -13.0462 2.00000
7 -13.0311 2.00000
8 -11.0423 2.00000
9 -10.2725 2.00000
10 -9.6507 2.00000
11 -9.5050 2.00000
12 -9.2766 2.00000
13 -9.1387 2.00000
14 -8.9130 2.00000
15 -8.7176 2.00000
16 -8.4860 2.00000
17 -8.1502 2.00000
18 -7.7027 2.00000
19 -7.5990 2.00000
20 -7.1518 2.00000
21 -6.9699 2.00000
22 -6.8555 2.00000
23 -6.2376 2.00170
24 -6.1783 2.00604
25 -5.8830 1.97760
26 0.2668 0.00000
27 0.4809 0.00000
28 0.5169 0.00000
29 0.6625 0.00000
30 0.9372 0.00000
31 1.1124 0.00000
32 1.2707 0.00000
33 1.3488 0.00000
34 1.5743 0.00000
35 1.6852 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7942 2.00000
3 -23.7847 2.00000
4 -23.2422 2.00000
5 -14.2688 2.00000
6 -13.0450 2.00000
7 -13.0303 2.00000
8 -11.0439 2.00000
9 -10.2958 2.00000
10 -9.6763 2.00000
11 -9.4221 2.00000
12 -9.1968 2.00000
13 -9.1448 2.00000
14 -8.9814 2.00000
15 -8.7905 2.00000
16 -8.4851 2.00000
17 -8.1232 2.00000
18 -7.7050 2.00000
19 -7.5994 2.00000
20 -7.1514 2.00000
21 -6.9691 2.00000
22 -6.8422 2.00000
23 -6.2384 2.00167
24 -6.1768 2.00623
25 -5.8885 1.99122
26 0.3157 0.00000
27 0.4304 0.00000
28 0.4861 0.00000
29 0.6607 0.00000
30 0.7508 0.00000
31 0.8594 0.00000
32 1.2999 0.00000
33 1.6500 0.00000
34 1.6655 0.00000
35 1.7477 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3155 2.00000
2 -23.7942 2.00000
3 -23.7847 2.00000
4 -23.2422 2.00000
5 -14.2681 2.00000
6 -13.0462 2.00000
7 -13.0312 2.00000
8 -11.0423 2.00000
9 -10.2706 2.00000
10 -9.6523 2.00000
11 -9.5044 2.00000
12 -9.2767 2.00000
13 -9.1393 2.00000
14 -8.9130 2.00000
15 -8.7172 2.00000
16 -8.4861 2.00000
17 -8.1502 2.00000
18 -7.7027 2.00000
19 -7.5990 2.00000
20 -7.1518 2.00000
21 -6.9701 2.00000
22 -6.8556 2.00000
23 -6.2344 2.00183
24 -6.1767 2.00623
25 -5.8899 1.99444
26 0.3406 0.00000
27 0.5373 0.00000
28 0.6013 0.00000
29 0.6687 0.00000
30 0.9161 0.00000
31 1.0531 0.00000
32 1.2226 0.00000
33 1.3680 0.00000
34 1.4755 0.00000
35 1.5054 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3155 2.00000
2 -23.7942 2.00000
3 -23.7847 2.00000
4 -23.2423 2.00000
5 -14.2681 2.00000
6 -13.0462 2.00000
7 -13.0311 2.00000
8 -11.0424 2.00000
9 -10.2723 2.00000
10 -9.6507 2.00000
11 -9.5049 2.00000
12 -9.2766 2.00000
13 -9.1393 2.00000
14 -8.9132 2.00000
15 -8.7175 2.00000
16 -8.4851 2.00000
17 -8.1507 2.00000
18 -7.7028 2.00000
19 -7.5989 2.00000
20 -7.1518 2.00000
21 -6.9687 2.00000
22 -6.8552 2.00000
23 -6.2374 2.00171
24 -6.1790 2.00596
25 -5.8841 1.98045
26 0.3808 0.00000
27 0.4317 0.00000
28 0.5702 0.00000
29 0.7057 0.00000
30 0.9120 0.00000
31 1.0285 0.00000
32 1.2121 0.00000
33 1.3391 0.00000
34 1.5035 0.00000
35 1.7004 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3155 2.00000
2 -23.7942 2.00000
3 -23.7846 2.00000
4 -23.2423 2.00000
5 -14.2688 2.00000
6 -13.0450 2.00000
7 -13.0305 2.00000
8 -11.0440 2.00000
9 -10.2938 2.00000
10 -9.6778 2.00000
11 -9.4215 2.00000
12 -9.1973 2.00000
13 -9.1453 2.00000
14 -8.9814 2.00000
15 -8.7901 2.00000
16 -8.4850 2.00000
17 -8.1231 2.00000
18 -7.7052 2.00000
19 -7.5995 2.00000
20 -7.1517 2.00000
21 -6.9695 2.00000
22 -6.8420 2.00000
23 -6.2346 2.00182
24 -6.1755 2.00639
25 -5.8954 2.00643
26 0.3231 0.00000
27 0.3887 0.00000
28 0.5547 0.00000
29 0.6934 0.00000
30 0.8595 0.00000
31 1.0392 0.00000
32 1.2011 0.00000
33 1.4310 0.00000
34 1.5815 0.00000
35 1.7915 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3151 2.00000
2 -23.7939 2.00000
3 -23.7843 2.00000
4 -23.2419 2.00000
5 -14.2680 2.00000
6 -13.0460 2.00000
7 -13.0310 2.00000
8 -11.0419 2.00000
9 -10.2701 2.00000
10 -9.6520 2.00000
11 -9.5039 2.00000
12 -9.2763 2.00000
13 -9.1395 2.00000
14 -8.9128 2.00000
15 -8.7169 2.00000
16 -8.4848 2.00000
17 -8.1505 2.00000
18 -7.7022 2.00000
19 -7.5985 2.00000
20 -7.1515 2.00000
21 -6.9688 2.00000
22 -6.8545 2.00000
23 -6.2335 2.00187
24 -6.1772 2.00617
25 -5.8903 1.99548
26 0.3826 0.00000
27 0.5268 0.00000
28 0.5611 0.00000
29 0.6825 0.00000
30 0.9992 0.00000
31 1.1591 0.00000
32 1.2106 0.00000
33 1.3505 0.00000
34 1.5201 0.00000
35 1.6182 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.043 -0.021 0.003 0.054 0.027 -0.004
-16.761 20.566 0.055 0.027 -0.004 -0.069 -0.034 0.005
-0.043 0.055 -10.249 0.012 -0.036 12.660 -0.017 0.048
-0.021 0.027 0.012 -10.255 0.065 -0.017 12.668 -0.087
0.003 -0.004 -0.036 0.065 -10.341 0.048 -0.087 12.784
0.054 -0.069 12.660 -0.017 0.048 -15.558 0.022 -0.065
0.027 -0.034 -0.017 12.668 -0.087 0.022 -15.569 0.117
-0.004 0.005 0.048 -0.087 12.784 -0.065 0.117 -15.724
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.150 0.072 -0.013 0.061 0.029 -0.005
0.572 0.140 0.140 0.068 -0.011 0.028 0.013 -0.002
0.150 0.140 2.262 -0.027 0.070 0.279 -0.018 0.049
0.072 0.068 -0.027 2.298 -0.125 -0.018 0.292 -0.088
-0.013 -0.011 0.070 -0.125 2.451 0.049 -0.089 0.407
0.061 0.028 0.279 -0.018 0.049 0.039 -0.005 0.014
0.029 0.013 -0.018 0.292 -0.089 -0.005 0.043 -0.025
-0.005 -0.002 0.049 -0.088 0.407 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 76.51142 1261.12235 -260.42371 -80.76395 -61.51254 -724.89287
Hartree 786.60311 1708.17871 550.25577 -58.72451 -40.58067 -469.34268
E(xc) -204.60535 -204.01056 -204.68961 -0.05310 -0.08669 -0.63218
Local -1443.96049 -3529.33586 -874.81245 138.30045 98.38716 1169.63126
n-local 15.16380 14.39180 14.92155 -0.05935 0.16556 0.69371
augment 7.61709 6.95929 7.88327 0.05733 0.06429 0.79118
Kinetic 751.96821 732.49572 756.34703 1.05935 3.13190 23.59894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1691590 -2.6654934 -2.9850905 -0.1837760 -0.4309812 -0.1526281
in kB -5.0775547 -4.2705931 -4.7826444 -0.2944418 -0.6905084 -0.2445373
external PRESSURE = -4.7102640 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.189E+03 0.592E+02 0.371E+02 -.207E+03 -.679E+02 -.125E+01 0.177E+02 0.864E+01 0.866E-04 0.837E-04 0.139E-03
-.118E+03 -.411E+02 0.166E+03 0.120E+03 0.423E+02 -.184E+03 -.205E+01 -.115E+01 0.183E+02 0.164E-03 0.170E-03 -.419E-03
0.704E+02 0.542E+02 -.189E+03 -.652E+02 -.591E+02 0.207E+03 -.520E+01 0.470E+01 -.183E+02 0.401E-05 -.124E-03 0.624E-03
0.958E+02 -.157E+03 0.217E+02 -.109E+03 0.168E+03 -.305E+02 0.131E+02 -.110E+02 0.865E+01 0.194E-03 0.585E-04 0.802E-04
0.114E+03 0.139E+03 -.269E+02 -.116E+03 -.142E+03 0.269E+02 0.237E+01 0.246E+01 0.826E-01 -.384E-04 0.395E-03 0.392E-03
-.168E+03 0.776E+02 0.405E+02 0.171E+03 -.784E+02 -.404E+02 -.350E+01 0.734E+00 0.330E-01 -.847E-04 0.365E-03 -.115E-03
0.112E+03 -.879E+02 -.131E+03 -.114E+03 0.896E+02 0.133E+03 0.157E+01 -.161E+01 -.197E+01 0.122E-03 -.522E-03 0.194E-03
-.803E+02 -.151E+03 0.587E+02 0.822E+02 0.154E+03 -.593E+02 -.188E+01 -.313E+01 0.669E+00 0.166E-03 -.299E-03 -.155E-03
0.815E+01 0.399E+02 -.330E+02 -.805E+01 -.424E+02 0.350E+02 -.101E+00 0.244E+01 -.208E+01 -.298E-04 -.650E-05 0.401E-04
0.459E+02 0.168E+02 0.246E+02 -.484E+02 -.169E+02 -.265E+02 0.250E+01 0.162E+00 0.191E+01 -.224E-04 0.106E-04 0.346E-04
-.299E+02 0.253E+02 0.395E+02 0.311E+02 -.268E+02 -.421E+02 -.120E+01 0.146E+01 0.262E+01 0.193E-04 0.710E-05 -.483E-04
-.459E+02 0.693E+01 -.282E+02 0.480E+02 -.680E+01 0.305E+02 -.209E+01 -.183E+00 -.233E+01 0.236E-04 0.297E-04 0.269E-04
0.514E+02 -.142E+02 -.866E+01 -.546E+02 0.147E+02 0.837E+01 0.313E+01 -.474E+00 0.292E+00 -.231E-04 -.318E-04 0.546E-04
-.497E+01 -.248E+02 -.485E+02 0.611E+01 0.260E+02 0.511E+02 -.116E+01 -.129E+01 -.266E+01 0.859E-05 -.812E-05 0.453E-04
0.537E+01 -.126E+02 0.290E+02 -.425E+01 0.144E+02 -.339E+02 -.109E+01 -.172E+01 0.470E+01 0.329E-04 0.347E-05 0.313E-04
0.479E+00 -.319E+02 0.432E+02 -.115E+01 0.337E+02 -.459E+02 0.649E+00 -.172E+01 0.269E+01 0.305E-04 0.119E-04 -.334E-04
-.399E+02 -.320E+02 -.194E+02 0.421E+02 0.333E+02 0.212E+02 -.219E+01 -.138E+01 -.180E+01 -.449E-05 -.426E-05 -.412E-05
0.160E+02 -.421E+01 -.130E+02 -.172E+02 0.242E+01 0.178E+02 0.112E+01 0.176E+01 -.469E+01 0.410E-04 0.276E-04 -.119E-05
-----------------------------------------------------------------------------------------------
-.277E+01 -.784E+01 -.148E+02 -.924E-13 0.346E-13 -.249E-13 0.275E+01 0.781E+01 0.148E+02 0.689E-03 0.167E-03 0.885E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72192 2.11776 4.94291 0.119128 0.099204 -0.033098
5.60181 4.51467 4.02206 -0.064158 0.104736 -0.012874
3.29426 3.55518 6.74688 0.003328 -0.181635 -0.055795
3.67728 5.85705 5.38799 0.130189 0.026600 -0.162867
3.36250 2.16065 5.86304 -0.057187 0.084332 0.088080
6.03088 2.99027 4.44958 -0.054084 -0.125494 0.053469
2.96459 5.16341 6.69235 -0.068231 0.033114 0.088419
5.06579 5.99110 4.51074 -0.024244 -0.065249 0.059146
3.40634 1.02814 6.82362 -0.005671 0.009736 -0.013240
2.17717 2.08828 4.96001 0.035856 -0.009097 0.024476
6.58525 2.31690 3.24977 0.007393 -0.004836 0.002827
7.02243 3.07544 5.56089 -0.010791 -0.045725 -0.001336
1.49814 5.38314 6.55793 0.025914 -0.015765 0.009096
3.50860 5.76884 7.93889 -0.017349 -0.021924 -0.005637
3.23520 8.77677 4.13424 0.027390 0.117698 -0.162079
4.77144 6.77319 3.28995 -0.017504 0.025428 -0.033033
6.10241 6.63976 5.36222 0.029465 -0.002076 -0.006894
3.07486 8.52464 4.81752 -0.059443 -0.029048 0.161339
-----------------------------------------------------------------------------------
total drift: -0.015954 -0.022740 -0.017762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3476204178 eV
energy without entropy= -91.3619839278 energy(sigma->0) = -91.35240825
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.213
2 1.236 2.975 0.005 4.216
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.672 0.953 0.302 1.927
6 0.672 0.955 0.305 1.932
7 0.673 0.959 0.308 1.940
8 0.673 0.955 0.304 1.931
9 0.152 0.001 0.000 0.153
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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 159.152
User time (sec): 158.304
System time (sec): 0.848
Elapsed time (sec): 159.371
Maximum memory used (kb): 887268.
Average memory used (kb): N/A
Minor page faults: 173480
Major page faults: 0
Voluntary context switches: 3359