./iterations/neb0_image09_iter168_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 04:19:36
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 0.452 0.401- 6 1.64 8 1.65
3 0.323 0.350 0.678- 7 1.64 5 1.65
4 0.374 0.579 0.543- 7 1.64 8 1.65
5 0.334 0.216 0.583- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.606 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.336 0.097 0.672- 5 1.49
10 0.218 0.213 0.489- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.302 0.556- 6 1.49
13 0.154 0.540 0.659- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.319 0.902 0.425- 18 0.74
16 0.474 0.677 0.332- 8 1.48
17 0.615 0.665 0.534- 8 1.49
18 0.290 0.856 0.475- 15 0.74
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)
0.471807030 0.216949960 0.493955040
0.567195360 0.452211020 0.400547410
0.323340200 0.349693770 0.678247630
0.373978780 0.578579780 0.542573200
0.334003840 0.215501670 0.582611160
0.605662230 0.298708720 0.444509170
0.299190810 0.512124410 0.672749080
0.510068180 0.597861150 0.451750900
0.335920820 0.096813910 0.671925570
0.218377350 0.212987400 0.488617260
0.659432420 0.229143300 0.325066050
0.704449190 0.302478360 0.556225640
0.153789800 0.540425630 0.658728150
0.355088120 0.568519750 0.798683580
0.319272780 0.902180170 0.424651600
0.473871770 0.677258620 0.331693430
0.614595520 0.665089060 0.533875910
0.290041920 0.855991240 0.474646960
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)
0.47180703 0.21694996 0.49395504
0.56719536 0.45221102 0.40054741
0.32334020 0.34969377 0.67824763
0.37397878 0.57857978 0.54257320
0.33400384 0.21550167 0.58261116
0.60566223 0.29870872 0.44450917
0.29919081 0.51212441 0.67274908
0.51006818 0.59786115 0.45175090
0.33592082 0.09681391 0.67192557
0.21837735 0.21298740 0.48861726
0.65943242 0.22914330 0.32506605
0.70444919 0.30247836 0.55622564
0.15378980 0.54042563 0.65872815
0.35508812 0.56851975 0.79868358
0.31927278 0.90218017 0.42465160
0.47387177 0.67725862 0.33169343
0.61459552 0.66508906 0.53387591
0.29004192 0.85599124 0.47464696
position of ions in cartesian coordinates (Angst):
4.71807030 2.16949960 4.93955040
5.67195360 4.52211020 4.00547410
3.23340200 3.49693770 6.78247630
3.73978780 5.78579780 5.42573200
3.34003840 2.15501670 5.82611160
6.05662230 2.98708720 4.44509170
2.99190810 5.12124410 6.72749080
5.10068180 5.97861150 4.51750900
3.35920820 0.96813910 6.71925570
2.18377350 2.12987400 4.88617260
6.59432420 2.29143300 3.25066050
7.04449190 3.02478360 5.56225640
1.53789800 5.40425630 6.58728150
3.55088120 5.68519750 7.98683580
3.19272780 9.02180170 4.24651600
4.73871770 6.77258620 3.31693430
6.14595520 6.65089060 5.33875910
2.90041920 8.55991240 4.74646960
--------------------------------------------------------------------------------------------------------
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 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741387E+03 (-0.1428184E+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 = 1068.83365895
-Hartree energ DENC = -2860.27407125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05498323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01931242
eigenvalues EBANDS = -267.22003642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.13866491 eV
energy without entropy = 374.11935249 energy(sigma->0) = 374.13222744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708865E+03 (-0.3581247E+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 = 1068.83365895
-Hartree energ DENC = -2860.27407125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05498323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145506
eigenvalues EBANDS = -638.08865677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25218720 eV
energy without entropy = 3.25073214 energy(sigma->0) = 3.25170218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1000679E+03 (-0.9974050E+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 = 1068.83365895
-Hartree energ DENC = -2860.27407125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05498323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01467188
eigenvalues EBANDS = -738.16979049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81572969 eV
energy without entropy = -96.83040157 energy(sigma->0) = -96.82062032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4455733E+01 (-0.4445379E+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 = 1068.83365895
-Hartree energ DENC = -2860.27407125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05498323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01854598
eigenvalues EBANDS = -742.62939722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27146232 eV
energy without entropy = -101.29000830 energy(sigma->0) = -101.27764432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8662358E-01 (-0.8658397E-01)
number of electron 49.9999990 magnetization
augmentation part 2.7010891 magnetization
Broyden mixing:
rms(total) = 0.22702E+01 rms(broyden)= 0.22693E+01
rms(prec ) = 0.27741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -2860.27407125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05498323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01815956
eigenvalues EBANDS = -742.71563438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35808590 eV
energy without entropy = -101.37624547 energy(sigma->0) = -101.36413909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8677758E+01 (-0.3098864E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1316901 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -2962.28028473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90081099
PAW double counting = 3154.37450927 -3092.76584345
entropy T*S EENTRO = 0.01809909
eigenvalues EBANDS = -637.39642922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68032792 eV
energy without entropy = -92.69842701 energy(sigma->0) = -92.68636095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8730861E+00 (-0.1721956E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0462514 magnetization
Broyden mixing:
rms(total) = 0.47945E+00 rms(broyden)= 0.47938E+00
rms(prec ) = 0.58331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.1105 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -2988.57924408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08241626
PAW double counting = 4867.20056245 -4805.71545262
entropy T*S EENTRO = 0.01587066
eigenvalues EBANDS = -612.28020462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80724180 eV
energy without entropy = -91.82311247 energy(sigma->0) = -91.81253202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766206E+00 (-0.5421275E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0646588 magnetization
Broyden mixing:
rms(total) = 0.16319E+00 rms(broyden)= 0.16318E+00
rms(prec ) = 0.22202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1957 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3004.24634883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39154028
PAW double counting = 5634.70531282 -5573.23299746
entropy T*S EENTRO = 0.01446701
eigenvalues EBANDS = -597.53140513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43062118 eV
energy without entropy = -91.44508818 energy(sigma->0) = -91.43544351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8149599E-01 (-0.1322218E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0670625 magnetization
Broyden mixing:
rms(total) = 0.42451E-01 rms(broyden)= 0.42430E-01
rms(prec ) = 0.85228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
2.4362 1.0965 1.0965 1.6991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3019.97190392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39578554
PAW double counting = 5936.07259896 -5874.65267557
entropy T*S EENTRO = 0.01445077
eigenvalues EBANDS = -582.67619111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34912519 eV
energy without entropy = -91.36357596 energy(sigma->0) = -91.35394211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8217318E-02 (-0.4494611E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0563947 magnetization
Broyden mixing:
rms(total) = 0.30103E-01 rms(broyden)= 0.30091E-01
rms(prec ) = 0.52906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
2.4790 2.4790 0.9502 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3029.85267275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78286090
PAW double counting = 5947.38473875 -5885.98013653
entropy T*S EENTRO = 0.01485347
eigenvalues EBANDS = -573.15936185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34090787 eV
energy without entropy = -91.35576134 energy(sigma->0) = -91.34585903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4425746E-02 (-0.1248386E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0634754 magnetization
Broyden mixing:
rms(total) = 0.13640E-01 rms(broyden)= 0.13633E-01
rms(prec ) = 0.29388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
2.7934 1.9329 1.9329 0.9502 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3031.02884735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69106735
PAW double counting = 5868.92893531 -5807.47791491
entropy T*S EENTRO = 0.01478211
eigenvalues EBANDS = -571.94216625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34533362 eV
energy without entropy = -91.36011572 energy(sigma->0) = -91.35026098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3078467E-02 (-0.2847051E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0640821 magnetization
Broyden mixing:
rms(total) = 0.11230E-01 rms(broyden)= 0.11229E-01
rms(prec ) = 0.19409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7820
3.6092 2.5423 2.0335 0.9731 1.0093 1.1533 1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3034.00007486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78778277
PAW double counting = 5884.41037495 -5822.95582244
entropy T*S EENTRO = 0.01474015
eigenvalues EBANDS = -569.07422280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34841208 eV
energy without entropy = -91.36315224 energy(sigma->0) = -91.35332547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3660760E-02 (-0.1610013E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0614453 magnetization
Broyden mixing:
rms(total) = 0.42617E-02 rms(broyden)= 0.42580E-02
rms(prec ) = 0.86941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8492
4.3316 2.5473 2.1440 1.4428 0.9498 1.0449 1.1666 1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3035.68908741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80729692
PAW double counting = 5886.48611714 -5825.03310469
entropy T*S EENTRO = 0.01478873
eigenvalues EBANDS = -567.40689368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35207284 eV
energy without entropy = -91.36686157 energy(sigma->0) = -91.35700242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3270337E-02 (-0.5819970E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0613787 magnetization
Broyden mixing:
rms(total) = 0.31572E-02 rms(broyden)= 0.31552E-02
rms(prec ) = 0.53455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9137
5.4425 2.6425 2.3619 1.5469 0.9173 1.0723 1.0723 1.0839 1.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3036.21686181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80915850
PAW double counting = 5890.95832839 -5829.50554179
entropy T*S EENTRO = 0.01482067
eigenvalues EBANDS = -566.88405729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35534318 eV
energy without entropy = -91.37016385 energy(sigma->0) = -91.36028340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1425659E-02 (-0.1457943E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0608378 magnetization
Broyden mixing:
rms(total) = 0.32576E-02 rms(broyden)= 0.32572E-02
rms(prec ) = 0.46113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9722
6.0697 2.7541 2.2038 2.0158 1.2404 1.2404 0.9562 0.9562 1.1425 1.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3036.45371461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81559981
PAW double counting = 5893.32140196 -5831.87068373
entropy T*S EENTRO = 0.01480550
eigenvalues EBANDS = -566.65298791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35676884 eV
energy without entropy = -91.37157434 energy(sigma->0) = -91.36170400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1333181E-02 (-0.3365492E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0619069 magnetization
Broyden mixing:
rms(total) = 0.19979E-02 rms(broyden)= 0.19954E-02
rms(prec ) = 0.27858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
6.8349 3.1765 2.5231 1.9983 1.1593 1.1593 1.1634 0.9557 0.9557 1.0213
1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3036.28834285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80065759
PAW double counting = 5885.65976325 -5824.20608376
entropy T*S EENTRO = 0.01476984
eigenvalues EBANDS = -566.80767624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35810202 eV
energy without entropy = -91.37287186 energy(sigma->0) = -91.36302530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2809485E-03 (-0.5076936E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0619244 magnetization
Broyden mixing:
rms(total) = 0.13166E-02 rms(broyden)= 0.13163E-02
rms(prec ) = 0.17380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9541
7.0073 3.2529 2.5061 2.1482 1.4548 1.0414 1.0414 1.1397 1.1397 0.9515
0.9515 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3036.30925926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80159319
PAW double counting = 5887.35297945 -5825.89995571
entropy T*S EENTRO = 0.01478659
eigenvalues EBANDS = -566.78733736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35838297 eV
energy without entropy = -91.37316956 energy(sigma->0) = -91.36331183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2173533E-03 (-0.4531505E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0618683 magnetization
Broyden mixing:
rms(total) = 0.10731E-02 rms(broyden)= 0.10724E-02
rms(prec ) = 0.13641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
7.2730 3.9997 2.4796 2.4796 1.8003 1.1531 1.1531 1.0721 1.0721 0.9207
0.9207 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3036.27591352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80001069
PAW double counting = 5886.98418450 -5825.53102435
entropy T*S EENTRO = 0.01479432
eigenvalues EBANDS = -566.81946211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35860032 eV
energy without entropy = -91.37339464 energy(sigma->0) = -91.36353176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1239926E-03 (-0.1165961E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0617103 magnetization
Broyden mixing:
rms(total) = 0.52165E-03 rms(broyden)= 0.52152E-03
rms(prec ) = 0.68298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0203
7.5853 4.3258 2.7247 2.3848 1.9344 0.9895 0.9895 1.1681 1.1681 1.0918
1.0918 0.9379 0.9379 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3036.28187635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80081205
PAW double counting = 5887.79670834 -5826.34388595
entropy T*S EENTRO = 0.01479357
eigenvalues EBANDS = -566.81408612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35872431 eV
energy without entropy = -91.37351789 energy(sigma->0) = -91.36365550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3976539E-04 (-0.1055666E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0615600 magnetization
Broyden mixing:
rms(total) = 0.21967E-03 rms(broyden)= 0.21906E-03
rms(prec ) = 0.30590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0293
7.7460 4.5886 2.6770 2.6770 1.7690 1.7690 0.9783 0.9783 1.1670 1.1670
1.1061 1.1061 0.9197 0.9197 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3036.29582364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80187314
PAW double counting = 5888.15279197 -5826.70014636
entropy T*S EENTRO = 0.01478928
eigenvalues EBANDS = -566.80105862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35876408 eV
energy without entropy = -91.37355336 energy(sigma->0) = -91.36369384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.2163784E-04 (-0.4144491E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0615898 magnetization
Broyden mixing:
rms(total) = 0.23862E-03 rms(broyden)= 0.23853E-03
rms(prec ) = 0.30127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0259
7.9051 4.8440 2.7487 2.7487 2.1238 1.8148 0.9898 0.9898 1.1846 1.1846
1.0907 1.0907 0.9247 0.9247 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3036.28404974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80119361
PAW double counting = 5887.90419444 -5826.45140755
entropy T*S EENTRO = 0.01478798
eigenvalues EBANDS = -566.81231460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35878572 eV
energy without entropy = -91.37357370 energy(sigma->0) = -91.36371504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3996852E-05 (-0.8116328E-07)
number of electron 49.9999991 magnetization
augmentation part 2.0615898 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.83365895
-Hartree energ DENC = -3036.28565947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80131348
PAW double counting = 5887.96769761 -5826.51492187
entropy T*S EENTRO = 0.01478900
eigenvalues EBANDS = -566.81081860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35878971 eV
energy without entropy = -91.37357871 energy(sigma->0) = -91.36371938
--------------------------------------------------------------------------------------------------------
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 -79.7022 2 -79.7213 3 -79.7047 4 -79.7554 5 -93.1370
6 -93.1503 7 -93.1476 8 -93.1763 9 -39.6778 10 -39.6414
11 -39.7013 12 -39.6575 13 -39.6703 14 -39.6781 15 -40.4892
16 -39.7061 17 -39.6865 18 -40.4939
E-fermi : -5.7270 XC(G=0): -2.5999 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3195 2.00000
2 -23.7997 2.00000
3 -23.7903 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.765 -0.038 -0.020 0.003 0.048 0.025 -0.003
-16.765 20.572 0.048 0.025 -0.003 -0.061 -0.032 0.004
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-0.020 0.025 0.013 -10.255 0.065 -0.017 12.669 -0.087
0.003 -0.003 -0.038 0.065 -10.348 0.050 -0.087 12.793
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total augmentation occupancy for first ion, spin component: 1
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0.133 0.124 2.262 -0.030 0.074 0.276 -0.019 0.051
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------------------------ 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 106.08538 1220.17590 -257.42974 -43.80809 -49.73191 -737.91197
Hartree 809.04996 1673.27129 553.96189 -36.92783 -30.30989 -476.31410
E(xc) -204.57760 -204.00902 -204.74641 0.03120 -0.10956 -0.67379
Local -1494.74255 -3452.45102 -883.60514 82.28642 75.56218 1188.18556
n-local 14.88997 14.27360 14.94690 -0.41413 0.26362 1.00183
augment 7.64155 6.97963 7.91398 0.01706 0.07841 0.79999
Kinetic 751.03430 731.54245 758.32979 -1.19130 4.12248 24.74117
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0859460 -2.6841204 -3.0956670 -0.0066902 -0.1246673 -0.1713083
in kB -4.9442327 -4.3004369 -4.9598075 -0.0107189 -0.1997391 -0.2744663
external PRESSURE = -4.7348257 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.183E+03 0.583E+02 0.363E+02 -.199E+03 -.663E+02 -.967E+00 0.156E+02 0.800E+01 0.392E-04 0.218E-03 0.288E-03
-.124E+03 -.446E+02 0.167E+03 0.127E+03 0.463E+02 -.186E+03 -.342E+01 -.159E+01 0.189E+02 0.160E-03 0.212E-03 -.447E-03
0.798E+02 0.589E+02 -.191E+03 -.771E+02 -.650E+02 0.210E+03 -.269E+01 0.594E+01 -.197E+02 -.679E-04 -.366E-04 0.625E-03
0.887E+02 -.156E+03 0.160E+02 -.101E+03 0.165E+03 -.242E+02 0.121E+02 -.929E+01 0.809E+01 -.996E-04 0.250E-03 0.272E-04
0.113E+03 0.140E+03 -.193E+02 -.116E+03 -.142E+03 0.190E+02 0.244E+01 0.240E+01 0.354E+00 -.742E-03 0.396E-03 0.884E-03
-.167E+03 0.801E+02 0.395E+02 0.170E+03 -.813E+02 -.394E+02 -.336E+01 0.105E+01 -.128E-01 0.558E-03 0.867E-03 -.373E-03
0.107E+03 -.920E+02 -.130E+03 -.109E+03 0.935E+02 0.133E+03 0.175E+01 -.146E+01 -.221E+01 0.193E-03 -.382E-03 -.214E-04
-.758E+02 -.154E+03 0.580E+02 0.776E+02 0.157E+03 -.586E+02 -.183E+01 -.314E+01 0.636E+00 -.594E-04 -.354E-03 -.426E-04
0.885E+01 0.411E+02 -.307E+02 -.880E+01 -.436E+02 0.326E+02 -.427E-01 0.257E+01 -.193E+01 -.555E-04 -.406E-04 0.747E-04
0.455E+02 0.155E+02 0.265E+02 -.479E+02 -.156E+02 -.285E+02 0.244E+01 0.594E-01 0.199E+01 -.726E-04 0.762E-05 0.334E-04
-.294E+02 0.261E+02 0.393E+02 0.305E+02 -.276E+02 -.419E+02 -.116E+01 0.151E+01 0.260E+01 0.539E-04 0.864E-05 -.796E-04
-.454E+02 0.822E+01 -.283E+02 0.475E+02 -.814E+01 0.307E+02 -.208E+01 -.702E-01 -.235E+01 0.638E-04 0.479E-04 0.414E-04
0.509E+02 -.162E+02 -.860E+01 -.540E+02 0.169E+02 0.829E+01 0.311E+01 -.603E+00 0.302E+00 -.907E-05 -.149E-04 0.459E-04
-.583E+01 -.240E+02 -.485E+02 0.702E+01 0.252E+02 0.512E+02 -.119E+01 -.119E+01 -.270E+01 0.902E-05 0.566E-05 0.377E-04
0.137E+01 -.133E+02 0.234E+02 0.812E+00 0.167E+02 -.271E+02 -.204E+01 -.322E+01 0.352E+01 0.165E-04 -.345E-04 0.408E-04
0.274E+01 -.325E+02 0.423E+02 -.352E+01 0.341E+02 -.449E+02 0.794E+00 -.173E+01 0.261E+01 0.161E-04 0.155E-04 -.296E-04
-.393E+02 -.326E+02 -.186E+02 0.415E+02 0.341E+02 0.203E+02 -.222E+01 -.143E+01 -.173E+01 -.220E-04 -.301E-05 0.234E-05
0.202E+02 0.432E+01 -.770E+01 -.225E+02 -.780E+01 0.114E+02 0.206E+01 0.326E+01 -.350E+01 0.486E-04 0.133E-04 0.128E-04
-----------------------------------------------------------------------------------------------
-.370E+01 -.866E+01 -.129E+02 0.355E-14 0.134E-12 0.497E-13 0.368E+01 0.865E+01 0.129E+02 0.305E-04 0.118E-02 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71807 2.16950 4.93955 0.126557 0.006354 -0.041300
5.67195 4.52211 4.00547 -0.019698 0.100551 0.013901
3.23340 3.49694 6.78248 0.043351 -0.142977 -0.076668
3.73979 5.78580 5.42573 0.099395 0.038577 -0.081276
3.34004 2.15502 5.82611 -0.097234 0.059404 0.096538
6.05662 2.98709 4.44509 -0.064369 -0.091675 0.022102
2.99191 5.12124 6.72749 -0.063891 0.048636 0.070068
5.10068 5.97861 4.51751 -0.050652 -0.054696 0.031554
3.35921 0.96814 6.71926 0.007562 0.028984 -0.002171
2.18377 2.12987 4.88617 0.004658 -0.019498 0.006600
6.59432 2.29143 3.25066 0.005748 0.001229 -0.009568
7.04449 3.02478 5.56226 -0.009884 0.007210 -0.012371
1.53790 5.40426 6.58728 0.011615 0.009009 -0.000448
3.55088 5.68520 7.98684 0.001513 0.009624 -0.034128
3.19273 9.02180 4.24652 0.138456 0.245342 -0.253287
4.73872 6.77259 3.31693 0.011305 -0.034685 0.011409
6.14596 6.65089 5.33876 0.006960 0.004255 0.014520
2.90042 8.55991 4.74647 -0.151393 -0.215642 0.244526
-----------------------------------------------------------------------------------
total drift: -0.018807 -0.002478 0.018227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3587897133 eV
energy without entropy= -91.3735787090 energy(sigma->0) = -91.36371938
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
3 1.238 2.969 0.005 4.211
4 1.235 2.975 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.671 0.956 0.306 1.933
7 0.673 0.957 0.307 1.937
8 0.672 0.953 0.303 1.928
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 155.795
User time (sec): 154.915
System time (sec): 0.880
Elapsed time (sec): 155.971
Maximum memory used (kb): 889688.
Average memory used (kb): N/A
Minor page faults: 181207
Major page faults: 0
Voluntary context switches: 4580