./iterations/neb0_image02_iter18_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:18:07
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 0.469 0.238 0.474- 5 1.65 6 1.66
2 0.552 0.476 0.372- 6 1.65 8 1.66
3 0.332 0.376 0.660- 5 1.63 7 1.65
4 0.284 0.639 0.609- 18 1.00 7 1.66
5 0.329 0.246 0.562- 9 1.50 10 1.50 3 1.63 1 1.65
6 0.600 0.330 0.432- 11 1.50 12 1.51 2 1.65 1 1.66
7 0.270 0.517 0.720- 13 1.49 14 1.50 3 1.65 4 1.66
8 0.523 0.639 0.378- 16 1.47 17 1.49 15 1.50 2 1.66
9 0.321 0.122 0.645- 5 1.50
10 0.214 0.255 0.466- 5 1.50
11 0.672 0.247 0.329- 6 1.50
12 0.688 0.344 0.554- 6 1.51
13 0.124 0.495 0.736- 7 1.49
14 0.343 0.539 0.850- 7 1.50
15 0.387 0.697 0.352- 8 1.50
16 0.603 0.702 0.272- 8 1.47
17 0.565 0.685 0.513- 8 1.49
18 0.335 0.725 0.604- 4 1.00
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)
0.468714590 0.238121650 0.474402990
0.552228030 0.476058000 0.371932520
0.332392740 0.376090400 0.660078220
0.283725150 0.639068320 0.609435900
0.329021480 0.246334430 0.561818780
0.600138910 0.329713560 0.432049380
0.270378250 0.516713250 0.720285270
0.522963630 0.639182650 0.378178960
0.320627170 0.122234760 0.645288500
0.213668680 0.255155510 0.466232270
0.672273080 0.246747360 0.329277680
0.687582730 0.344203320 0.554253580
0.124068700 0.495384040 0.736310560
0.342559750 0.538785520 0.850080300
0.387009440 0.696845530 0.352091390
0.603020850 0.701691780 0.272133080
0.564979490 0.685152340 0.513139590
0.334733460 0.725035560 0.604069020
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)
0.46871459 0.23812165 0.47440299
0.55222803 0.47605800 0.37193252
0.33239274 0.37609040 0.66007822
0.28372515 0.63906832 0.60943590
0.32902148 0.24633443 0.56181878
0.60013891 0.32971356 0.43204938
0.27037825 0.51671325 0.72028527
0.52296363 0.63918265 0.37817896
0.32062717 0.12223476 0.64528850
0.21366868 0.25515551 0.46623227
0.67227308 0.24674736 0.32927768
0.68758273 0.34420332 0.55425358
0.12406870 0.49538404 0.73631056
0.34255975 0.53878552 0.85008030
0.38700944 0.69684553 0.35209139
0.60302085 0.70169178 0.27213308
0.56497949 0.68515234 0.51313959
0.33473346 0.72503556 0.60406902
position of ions in cartesian coordinates (Angst):
4.68714590 2.38121650 4.74402990
5.52228030 4.76058000 3.71932520
3.32392740 3.76090400 6.60078220
2.83725150 6.39068320 6.09435900
3.29021480 2.46334430 5.61818780
6.00138910 3.29713560 4.32049380
2.70378250 5.16713250 7.20285270
5.22963630 6.39182650 3.78178960
3.20627170 1.22234760 6.45288500
2.13668680 2.55155510 4.66232270
6.72273080 2.46747360 3.29277680
6.87582730 3.44203320 5.54253580
1.24068700 4.95384040 7.36310560
3.42559750 5.38785520 8.50080300
3.87009440 6.96845530 3.52091390
6.03020850 7.01691780 2.72133080
5.64979490 6.85152340 5.13139590
3.34733460 7.25035560 6.04069020
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
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) : 0.3649344E+03 (-0.1427482E+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 = 878.94239288
-Hartree energ DENC = -2677.62333560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68013998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00402208
eigenvalues EBANDS = -268.79359533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.93444200 eV
energy without entropy = 364.93041992 energy(sigma->0) = 364.93310131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3617124E+03 (-0.3485678E+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 = 878.94239288
-Hartree energ DENC = -2677.62333560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68013998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00326101
eigenvalues EBANDS = -630.50526234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22201391 eV
energy without entropy = 3.21875290 energy(sigma->0) = 3.22092691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9847093E+02 (-0.9813292E+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 = 878.94239288
-Hartree energ DENC = -2677.62333560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68013998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01862182
eigenvalues EBANDS = -728.99154939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.24891233 eV
energy without entropy = -95.26753414 energy(sigma->0) = -95.25511960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4568117E+01 (-0.4555853E+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 = 878.94239288
-Hartree energ DENC = -2677.62333560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68013998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02607523
eigenvalues EBANDS = -733.56711982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81702935 eV
energy without entropy = -99.84310458 energy(sigma->0) = -99.82572109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9064491E-01 (-0.9059635E-01)
number of electron 49.9999992 magnetization
augmentation part 2.6747530 magnetization
Broyden mixing:
rms(total) = 0.21995E+01 rms(broyden)= 0.21984E+01
rms(prec ) = 0.27121E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2677.62333560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68013998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02559315
eigenvalues EBANDS = -733.65728265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90767426 eV
energy without entropy = -99.93326740 energy(sigma->0) = -99.91620531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8562629E+01 (-0.3092859E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1101176 magnetization
Broyden mixing:
rms(total) = 0.11506E+01 rms(broyden)= 0.11502E+01
rms(prec ) = 0.12844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2779.90576455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.38364520
PAW double counting = 3071.53689639 -3009.93900830
entropy T*S EENTRO = 0.01880049
eigenvalues EBANDS = -628.01715836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34504505 eV
energy without entropy = -91.36384554 energy(sigma->0) = -91.35131188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7984820E+00 (-0.1798424E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0240749 magnetization
Broyden mixing:
rms(total) = 0.48130E+00 rms(broyden)= 0.48124E+00
rms(prec ) = 0.58923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
1.1440 1.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2804.79973015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.38432924
PAW double counting = 4626.48191787 -4564.99205668
entropy T*S EENTRO = 0.01798569
eigenvalues EBANDS = -604.21655308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54656305 eV
energy without entropy = -90.56454874 energy(sigma->0) = -90.55255828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3833490E+00 (-0.5873564E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0480059 magnetization
Broyden mixing:
rms(total) = 0.16697E+00 rms(broyden)= 0.16696E+00
rms(prec ) = 0.22912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.1841 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2819.52028564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.60604827
PAW double counting = 5312.06327927 -5250.57222036
entropy T*S EENTRO = 0.01708037
eigenvalues EBANDS = -590.33466003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16321404 eV
energy without entropy = -90.18029441 energy(sigma->0) = -90.16890750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8739545E-01 (-0.1362870E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0501265 magnetization
Broyden mixing:
rms(total) = 0.43924E-01 rms(broyden)= 0.43902E-01
rms(prec ) = 0.87126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
2.3544 1.1005 1.1005 1.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2835.61122895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63337405
PAW double counting = 5595.78901648 -5534.35791471
entropy T*S EENTRO = 0.01696193
eigenvalues EBANDS = -575.12357145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07581859 eV
energy without entropy = -90.09278052 energy(sigma->0) = -90.08147257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7065675E-02 (-0.3914186E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0406715 magnetization
Broyden mixing:
rms(total) = 0.30364E-01 rms(broyden)= 0.30352E-01
rms(prec ) = 0.54407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
2.2610 2.2610 0.9058 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2843.79646668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98218876
PAW double counting = 5631.64426689 -5570.22637007
entropy T*S EENTRO = 0.01685403
eigenvalues EBANDS = -567.26676993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06875292 eV
energy without entropy = -90.08560695 energy(sigma->0) = -90.07437093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3854384E-02 (-0.6032387E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0422918 magnetization
Broyden mixing:
rms(total) = 0.14792E-01 rms(broyden)= 0.14790E-01
rms(prec ) = 0.33719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.6443 1.9739 1.0781 1.0781 1.2106 1.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2845.56297629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96800816
PAW double counting = 5583.12273940 -5521.67557825
entropy T*S EENTRO = 0.01679050
eigenvalues EBANDS = -565.51913489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07260730 eV
energy without entropy = -90.08939781 energy(sigma->0) = -90.07820414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3344486E-02 (-0.5977627E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0457383 magnetization
Broyden mixing:
rms(total) = 0.12009E-01 rms(broyden)= 0.12000E-01
rms(prec ) = 0.22760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
2.6297 2.6297 0.9492 1.1318 1.1318 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2847.97051171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03479695
PAW double counting = 5578.88855864 -5517.42879897
entropy T*S EENTRO = 0.01680125
eigenvalues EBANDS = -563.19434202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07595179 eV
energy without entropy = -90.09275304 energy(sigma->0) = -90.08155221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2772774E-02 (-0.1141650E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0453258 magnetization
Broyden mixing:
rms(total) = 0.75193E-02 rms(broyden)= 0.75187E-02
rms(prec ) = 0.14863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
3.4547 2.3523 2.2425 0.9399 1.0861 1.0861 1.0938 1.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2848.85371666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02060320
PAW double counting = 5559.93861878 -5498.47434038
entropy T*S EENTRO = 0.01675678
eigenvalues EBANDS = -562.30419036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07872456 eV
energy without entropy = -90.09548134 energy(sigma->0) = -90.08431016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3065041E-02 (-0.1374760E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0437762 magnetization
Broyden mixing:
rms(total) = 0.50139E-02 rms(broyden)= 0.50102E-02
rms(prec ) = 0.86691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
4.2667 2.5558 2.2728 1.0218 1.0218 1.1087 1.1087 1.0106 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2850.39531368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06031405
PAW double counting = 5572.30611479 -5510.84269324
entropy T*S EENTRO = 0.01670387
eigenvalues EBANDS = -560.80445947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08178960 eV
energy without entropy = -90.09849348 energy(sigma->0) = -90.08735756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2106703E-02 (-0.2423460E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0433989 magnetization
Broyden mixing:
rms(total) = 0.30476E-02 rms(broyden)= 0.30469E-02
rms(prec ) = 0.52374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8005
5.3380 2.6914 2.2655 1.5459 1.0860 1.0860 1.0832 1.0832 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2850.71951859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06162304
PAW double counting = 5573.01484807 -5511.55240820
entropy T*S EENTRO = 0.01668760
eigenvalues EBANDS = -560.48267229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08389631 eV
energy without entropy = -90.10058390 energy(sigma->0) = -90.08945884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1538386E-02 (-0.4688910E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0445010 magnetization
Broyden mixing:
rms(total) = 0.31424E-02 rms(broyden)= 0.31395E-02
rms(prec ) = 0.44272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8636
5.8500 2.7831 2.5989 1.8710 1.0561 1.0561 1.1410 1.1410 1.0602 1.0077
0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2850.80023627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05501870
PAW double counting = 5570.29748179 -5508.83272968
entropy T*S EENTRO = 0.01667299
eigenvalues EBANDS = -560.39918629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08543469 eV
energy without entropy = -90.10210768 energy(sigma->0) = -90.09099235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.7994678E-03 (-0.2067527E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0441590 magnetization
Broyden mixing:
rms(total) = 0.11500E-02 rms(broyden)= 0.11485E-02
rms(prec ) = 0.16644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
6.6571 3.2648 2.5472 2.0830 1.0489 1.0489 1.2544 1.1317 1.1317 0.9294
0.9294 0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2850.89229143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05611228
PAW double counting = 5572.76358569 -5511.29931409
entropy T*S EENTRO = 0.01665763
eigenvalues EBANDS = -560.30852831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08623416 eV
energy without entropy = -90.10289179 energy(sigma->0) = -90.09178670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2049403E-03 (-0.4683038E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0442497 magnetization
Broyden mixing:
rms(total) = 0.10009E-02 rms(broyden)= 0.10005E-02
rms(prec ) = 0.13555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
6.9919 3.8316 2.5897 2.3534 1.6964 0.9987 0.9987 1.1078 1.1078 1.0389
1.0389 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2850.84005537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05283532
PAW double counting = 5572.03277433 -5510.56795448
entropy T*S EENTRO = 0.01665536
eigenvalues EBANDS = -560.35823833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08643910 eV
energy without entropy = -90.10309445 energy(sigma->0) = -90.09199088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1619000E-03 (-0.2217104E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0441492 magnetization
Broyden mixing:
rms(total) = 0.44428E-03 rms(broyden)= 0.44415E-03
rms(prec ) = 0.61340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
7.4175 4.0089 2.6337 2.3260 1.6936 1.0272 1.0272 1.1501 1.1501 1.0248
1.0248 1.0858 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2850.83299095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05293799
PAW double counting = 5572.43981051 -5510.97516971
entropy T*S EENTRO = 0.01665076
eigenvalues EBANDS = -560.36538366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08660100 eV
energy without entropy = -90.10325176 energy(sigma->0) = -90.09215125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4027810E-04 (-0.7470774E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0441217 magnetization
Broyden mixing:
rms(total) = 0.24513E-03 rms(broyden)= 0.24488E-03
rms(prec ) = 0.34611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
7.5705 4.2988 2.6688 2.2609 1.9836 1.4804 1.0281 1.0281 1.1691 1.1691
1.0905 1.0905 0.9486 0.9486 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2850.82662545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05291666
PAW double counting = 5572.48206038 -5511.01754556
entropy T*S EENTRO = 0.01665046
eigenvalues EBANDS = -560.37164183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08664128 eV
energy without entropy = -90.10329174 energy(sigma->0) = -90.09219143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.3683653E-04 (-0.5396966E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0441393 magnetization
Broyden mixing:
rms(total) = 0.22163E-03 rms(broyden)= 0.22155E-03
rms(prec ) = 0.28852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9938
7.8000 4.7002 2.7903 2.5299 1.9398 1.9398 1.0331 1.0331 1.1535 1.1535
1.0826 1.0826 0.9002 0.9002 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2850.82110613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05267371
PAW double counting = 5572.19604620 -5510.73155701
entropy T*S EENTRO = 0.01665229
eigenvalues EBANDS = -560.37693124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08667811 eV
energy without entropy = -90.10333040 energy(sigma->0) = -90.09222888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8579033E-05 (-0.1633274E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0441393 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.94239288
-Hartree energ DENC = -2850.81572234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05233702
PAW double counting = 5572.07285262 -5510.60829282
entropy T*S EENTRO = 0.01665117
eigenvalues EBANDS = -560.38205643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08668669 eV
energy without entropy = -90.10333786 energy(sigma->0) = -90.09223708
--------------------------------------------------------------------------------------------------------
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 -79.5190 2 -79.7307 3 -79.6746 4 -79.6713 5 -93.0800
6 -93.1735 7 -93.1248 8 -92.7900 9 -39.6065 10 -39.5546
11 -39.5508 12 -39.5209 13 -39.5381 14 -39.6824 15 -39.7251
16 -39.6131 17 -39.7559 18 -43.7586
E-fermi : -5.6848 XC(G=0): -2.6553 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1011 2.00000
2 -23.8389 2.00000
3 -23.5880 2.00000
4 -23.2320 2.00000
5 -14.0698 2.00000
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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
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-16.726 20.521 0.059 0.028 -0.007 -0.074 -0.035 0.009
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-0.022 0.028 0.011 -10.218 0.059 -0.015 12.617 -0.079
0.005 -0.007 -0.036 0.059 -10.310 0.048 -0.079 12.741
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0.027 -0.035 -0.015 12.617 -0.079 0.020 -15.498 0.106
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total augmentation occupancy for first ion, spin component: 1
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-0.007 -0.003 0.049 -0.082 0.407 0.014 -0.023 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 -56.93682 1063.07838 -127.20125 -73.53228 -42.19765 -590.15943
Hartree 714.66546 1451.65780 684.50620 -61.24183 -23.00434 -431.39484
E(xc) -203.88994 -202.85209 -204.01293 0.07484 -0.05659 -0.32270
Local -1245.46320 -3057.18728 -1152.47897 141.57182 63.25868 1010.45601
n-local 15.82123 15.86309 15.61685 -0.94325 -0.68946 0.33782
augment 7.83595 6.02265 8.32870 -0.38402 0.20519 0.36121
Kinetic 756.40829 708.50712 763.96146 -4.57991 3.96077 9.89059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0259640 -7.3772855 -3.7468879 0.9653693 1.4766065 -0.8313455
in kB -6.4503082 -11.8197196 -6.0031788 1.5466928 2.3657855 -1.3319629
external PRESSURE = -8.0910689 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.183E+03 0.639E+02 0.355E+02 -.202E+03 -.728E+02 -.222E+01 0.191E+02 0.890E+01 0.444E-03 -.447E-03 0.145E-03
-.644E+02 -.424E+02 0.132E+03 0.619E+02 0.389E+02 -.146E+03 0.230E+01 0.327E+01 0.131E+02 0.182E-03 0.293E-03 0.766E-03
0.202E+02 0.496E+02 -.132E+03 -.776E+01 -.504E+02 0.141E+03 -.124E+02 0.129E+01 -.862E+01 -.656E-04 -.236E-03 0.236E-03
0.899E+02 -.142E+03 0.220E+02 -.109E+03 0.133E+03 -.428E+02 0.195E+02 0.104E+02 0.208E+02 -.151E-03 0.374E-03 0.155E-04
0.117E+03 0.134E+03 -.100E+01 -.119E+03 -.136E+03 0.729E+00 0.257E+01 0.137E+01 -.783E-01 -.373E-03 -.322E-03 0.251E-03
-.162E+03 0.586E+02 0.231E+02 0.166E+03 -.612E+02 -.218E+02 -.353E+01 0.227E+01 -.117E+01 0.692E-03 -.823E-03 0.388E-03
0.770E+02 -.378E+02 -.150E+03 -.796E+02 0.379E+02 0.153E+03 0.260E+01 0.374E-01 -.371E+01 -.983E-04 0.477E-03 -.164E-03
-.140E+02 -.134E+03 0.472E+02 0.157E+02 0.140E+03 -.473E+02 -.139E+01 -.591E+01 0.182E+00 -.132E-03 0.125E-02 0.112E-03
0.118E+02 0.421E+02 -.255E+02 -.120E+02 -.445E+02 0.271E+02 0.169E+00 0.256E+01 -.174E+01 -.487E-04 -.783E-04 0.122E-04
0.441E+02 0.128E+02 0.283E+02 -.463E+02 -.126E+02 -.302E+02 0.237E+01 -.177E+00 0.198E+01 -.590E-04 -.572E-04 0.499E-04
-.329E+02 0.273E+02 0.319E+02 0.342E+02 -.286E+02 -.340E+02 -.148E+01 0.176E+01 0.208E+01 0.557E-04 -.984E-04 0.227E-04
-.417E+02 0.341E+01 -.308E+02 0.432E+02 -.297E+01 0.330E+02 -.176E+01 -.230E+00 -.247E+01 0.618E-04 -.520E-04 0.203E-04
0.490E+02 0.126E+01 -.193E+02 -.521E+02 -.165E+01 0.197E+02 0.313E+01 0.451E+00 -.314E+00 -.331E-04 0.314E-05 0.128E-04
-.114E+02 -.110E+02 -.466E+02 0.127E+02 0.116E+02 0.490E+02 -.149E+01 -.396E+00 -.269E+01 0.307E-05 0.320E-04 0.277E-04
0.267E+02 -.263E+02 0.229E+02 -.295E+02 0.270E+02 -.234E+02 0.274E+01 -.128E+01 0.553E+00 0.747E-04 0.952E-04 0.443E-04
-.230E+02 -.267E+02 0.315E+02 0.251E+02 0.282E+02 -.340E+02 -.172E+01 -.139E+01 0.235E+01 -.239E-04 0.125E-03 0.202E-04
-.242E+02 -.285E+02 -.250E+02 0.252E+02 0.296E+02 0.280E+02 -.914E+00 -.925E+00 -.280E+01 -.537E-04 0.106E-03 -.280E-04
-.333E+02 -.890E+02 -.515E+00 0.364E+02 0.939E+02 0.341E+00 -.366E+01 -.644E+01 0.626E+00 -.165E-03 -.236E-03 0.295E-04
-----------------------------------------------------------------------------------------------
-.483E+01 -.258E+02 -.270E+02 0.107E-12 0.711E-13 -.738E-13 0.482E+01 0.257E+02 0.270E+02 0.309E-03 0.403E-03 0.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68715 2.38122 4.74403 0.006487 0.224722 0.023479
5.52228 4.76058 3.71933 -0.217457 -0.174869 0.020168
3.32393 3.76090 6.60078 0.006176 0.426702 0.214853
2.83725 6.39068 6.09436 0.513907 0.973562 -0.010057
3.29021 2.46334 5.61819 0.077001 -0.338191 -0.351009
6.00139 3.29714 4.32049 -0.152433 -0.263602 0.133911
2.70378 5.16713 7.20285 0.070910 0.109420 -0.195080
5.22964 6.39183 3.78179 0.268123 -0.044740 0.068405
3.20627 1.22235 6.45288 0.010804 0.129708 -0.086277
2.13669 2.55156 4.66232 0.116448 0.000467 0.129803
6.72273 2.46747 3.29278 -0.171649 0.408174 0.053447
6.87583 3.44203 5.54254 -0.197297 0.211815 -0.270376
1.24069 4.95384 7.36311 0.015242 0.056124 0.101694
3.42560 5.38786 8.50080 -0.107705 0.164751 -0.234606
3.87009 6.96846 3.52091 -0.117419 -0.597875 0.064108
6.03021 7.01692 2.72133 0.430167 0.123792 -0.219783
5.64979 6.85152 5.13140 0.070924 0.151743 0.104671
3.34733 7.25036 6.04069 -0.622227 -1.561705 0.452651
-----------------------------------------------------------------------------------
total drift: -0.012803 -0.011111 0.002889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0866866934 eV
energy without entropy= -90.1033378643 energy(sigma->0) = -90.09223708
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.963 0.005 4.206
2 1.230 2.969 0.004 4.203
3 1.234 2.982 0.004 4.220
4 1.234 2.945 0.008 4.187
5 0.670 0.954 0.309 1.933
6 0.666 0.933 0.292 1.891
7 0.668 0.942 0.296 1.906
8 0.684 0.976 0.203 1.863
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.150 0.001 0.000 0.150
12 0.150 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.150 0.001 0.000 0.151
15 0.149 0.001 0.000 0.150
16 0.154 0.001 0.000 0.155
17 0.152 0.001 0.000 0.153
18 0.142 0.005 0.000 0.147
--------------------------------------------------
tot 9.13 15.67 1.12 25.92
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.657
User time (sec): 159.805
System time (sec): 0.852
Elapsed time (sec): 160.869
Maximum memory used (kb): 895700.
Average memory used (kb): N/A
Minor page faults: 142730
Major page faults: 0
Voluntary context switches: 4089