iterations/neb0_image08_iter225_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:59:52
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 0.226 0.493- 5 1.64 6 1.64
2 0.592 0.457 0.417- 6 1.64 8 1.64
3 0.313 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.570 0.535- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.613 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.669- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.097 0.661- 5 1.48
10 0.219 0.217 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.710 0.286 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.568 0.792- 7 1.49
15 0.312 0.907 0.473- 18 0.76
16 0.472 0.655 0.318- 8 1.48
17 0.601 0.686 0.528- 8 1.49
18 0.271 0.845 0.462- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471842430 0.225504050 0.493160840
0.592104170 0.456759080 0.416973890
0.313398630 0.349032590 0.676628260
0.374842320 0.570145930 0.534518970
0.330717150 0.219065960 0.576588410
0.613349230 0.297471070 0.451056100
0.300400620 0.513198120 0.669487560
0.511888770 0.596768860 0.448586750
0.331718440 0.097152370 0.661268440
0.219132760 0.216667600 0.478090390
0.663226490 0.230232480 0.328371420
0.709910660 0.285758170 0.564255780
0.157312180 0.552456430 0.659671110
0.365374900 0.568477900 0.791591500
0.311909380 0.907319800 0.473304180
0.471788510 0.655009570 0.318141860
0.600509390 0.686368200 0.527617360
0.270660230 0.845129700 0.461744920
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)
0.47184243 0.22550405 0.49316084
0.59210417 0.45675908 0.41697389
0.31339863 0.34903259 0.67662826
0.37484232 0.57014593 0.53451897
0.33071715 0.21906596 0.57658841
0.61334923 0.29747107 0.45105610
0.30040062 0.51319812 0.66948756
0.51188877 0.59676886 0.44858675
0.33171844 0.09715237 0.66126844
0.21913276 0.21666760 0.47809039
0.66322649 0.23023248 0.32837142
0.70991066 0.28575817 0.56425578
0.15731218 0.55245643 0.65967111
0.36537490 0.56847790 0.79159150
0.31190938 0.90731980 0.47330418
0.47178851 0.65500957 0.31814186
0.60050939 0.68636820 0.52761736
0.27066023 0.84512970 0.46174492
position of ions in cartesian coordinates (Angst):
4.71842430 2.25504050 4.93160840
5.92104170 4.56759080 4.16973890
3.13398630 3.49032590 6.76628260
3.74842320 5.70145930 5.34518970
3.30717150 2.19065960 5.76588410
6.13349230 2.97471070 4.51056100
3.00400620 5.13198120 6.69487560
5.11888770 5.96768860 4.48586750
3.31718440 0.97152370 6.61268440
2.19132760 2.16667600 4.78090390
6.63226490 2.30232480 3.28371420
7.09910660 2.85758170 5.64255780
1.57312180 5.52456430 6.59671110
3.65374900 5.68477900 7.91591500
3.11909380 9.07319800 4.73304180
4.71788510 6.55009570 3.18141860
6.00509390 6.86368200 5.27617360
2.70660230 8.45129700 4.61744920
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4058 (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) : 0.3737628E+03 (-0.1428062E+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 = 1068.79836785
-Hartree energ DENC = -2860.28081069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00715197
eigenvalues EBANDS = -267.54058702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.76277441 eV
energy without entropy = 373.75562244 energy(sigma->0) = 373.76039042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3711059E+03 (-0.3593998E+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 = 1068.79836785
-Hartree energ DENC = -2860.28081069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00680334
eigenvalues EBANDS = -638.64616706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.65684573 eV
energy without entropy = 2.65004239 energy(sigma->0) = 2.65457795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9932163E+02 (-0.9901841E+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 = 1068.79836785
-Hartree energ DENC = -2860.28081069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01429772
eigenvalues EBANDS = -737.97528672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66477955 eV
energy without entropy = -96.67907727 energy(sigma->0) = -96.66954546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4576023E+01 (-0.4564030E+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 = 1068.79836785
-Hartree energ DENC = -2860.28081069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01748190
eigenvalues EBANDS = -742.55449412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24080278 eV
energy without entropy = -101.25828467 energy(sigma->0) = -101.24663007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9061220E-01 (-0.9056228E-01)
number of electron 49.9999903 magnetization
augmentation part 2.7022770 magnetization
Broyden mixing:
rms(total) = 0.22697E+01 rms(broyden)= 0.22688E+01
rms(prec ) = 0.27729E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -2860.28081069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05383430
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01717550
eigenvalues EBANDS = -742.64479992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33141497 eV
energy without entropy = -101.34859047 energy(sigma->0) = -101.33714014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8676960E+01 (-0.3097265E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1334139 magnetization
Broyden mixing:
rms(total) = 0.11873E+01 rms(broyden)= 0.11870E+01
rms(prec ) = 0.13195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -2962.23430106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89689770
PAW double counting = 3156.36674970 -3094.76080718
entropy T*S EENTRO = 0.01929164
eigenvalues EBANDS = -637.37580475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65445490 eV
energy without entropy = -92.67374654 energy(sigma->0) = -92.66088544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8635935E+00 (-0.1722437E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0477240 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1158 1.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -2988.60025135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07944082
PAW double counting = 4868.86543727 -4807.38598857
entropy T*S EENTRO = 0.01647202
eigenvalues EBANDS = -612.19949062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79086138 eV
energy without entropy = -91.80733340 energy(sigma->0) = -91.79635206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3746381E+00 (-0.5453992E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0664054 magnetization
Broyden mixing:
rms(total) = 0.16112E+00 rms(broyden)= 0.16111E+00
rms(prec ) = 0.21949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1907 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3004.16472635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38645338
PAW double counting = 5643.12076545 -5581.65350022
entropy T*S EENTRO = 0.01448746
eigenvalues EBANDS = -597.55322206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41622329 eV
energy without entropy = -91.43071075 energy(sigma->0) = -91.42105245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7952077E-01 (-0.1306124E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0686731 magnetization
Broyden mixing:
rms(total) = 0.41847E-01 rms(broyden)= 0.41826E-01
rms(prec ) = 0.84035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
2.4407 1.0981 1.0981 1.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3019.73298393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38292263
PAW double counting = 5939.31465864 -5877.90025068
entropy T*S EENTRO = 0.01435678
eigenvalues EBANDS = -582.84892500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33670252 eV
energy without entropy = -91.35105930 energy(sigma->0) = -91.34148812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7903154E-02 (-0.4431440E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0581411 magnetization
Broyden mixing:
rms(total) = 0.30005E-01 rms(broyden)= 0.29994E-01
rms(prec ) = 0.52283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
2.4965 2.4965 0.9525 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3029.56467424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77349810
PAW double counting = 5953.72357879 -5892.32417463
entropy T*S EENTRO = 0.01472425
eigenvalues EBANDS = -573.38527068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32879937 eV
energy without entropy = -91.34352362 energy(sigma->0) = -91.33370745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4854093E-02 (-0.1319875E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0655933 magnetization
Broyden mixing:
rms(total) = 0.14481E-01 rms(broyden)= 0.14473E-01
rms(prec ) = 0.29274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
2.8466 1.9856 1.9856 0.9412 1.1503 1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3030.68758822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67476969
PAW double counting = 5871.37665816 -5809.92955058
entropy T*S EENTRO = 0.01470626
eigenvalues EBANDS = -572.21616781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33365346 eV
energy without entropy = -91.34835973 energy(sigma->0) = -91.33855555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2960621E-02 (-0.2704063E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0658975 magnetization
Broyden mixing:
rms(total) = 0.11171E-01 rms(broyden)= 0.11170E-01
rms(prec ) = 0.18995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
3.7026 2.4996 2.1623 1.1649 1.1649 0.9377 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3033.65099719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77613096
PAW double counting = 5891.29052066 -5829.84138280
entropy T*S EENTRO = 0.01470818
eigenvalues EBANDS = -569.35911294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33661408 eV
energy without entropy = -91.35132226 energy(sigma->0) = -91.34151681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3719144E-02 (-0.2442077E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0621694 magnetization
Broyden mixing:
rms(total) = 0.52505E-02 rms(broyden)= 0.52447E-02
rms(prec ) = 0.91385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
4.3478 2.5139 2.2164 1.5033 0.9670 1.0234 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3035.52097561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80743410
PAW double counting = 5897.43091266 -5835.98616301
entropy T*S EENTRO = 0.01478133
eigenvalues EBANDS = -567.51984174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34033323 eV
energy without entropy = -91.35511456 energy(sigma->0) = -91.34526034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3150888E-02 (-0.7479807E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0636401 magnetization
Broyden mixing:
rms(total) = 0.25041E-02 rms(broyden)= 0.25018E-02
rms(prec ) = 0.46709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
5.7545 2.7289 2.3169 1.7400 1.0958 1.0958 0.9307 1.0315 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3035.72180253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79196731
PAW double counting = 5894.88766414 -5833.43984834
entropy T*S EENTRO = 0.01480518
eigenvalues EBANDS = -567.30978892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34348412 eV
energy without entropy = -91.35828930 energy(sigma->0) = -91.34841918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1284339E-02 (-0.1408994E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0632196 magnetization
Broyden mixing:
rms(total) = 0.20128E-02 rms(broyden)= 0.20125E-02
rms(prec ) = 0.33269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
5.9749 2.7402 2.1065 2.0310 0.9443 0.9443 1.1391 1.1391 1.1158 1.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3035.93667481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79735506
PAW double counting = 5897.25703005 -5835.81155279
entropy T*S EENTRO = 0.01480777
eigenvalues EBANDS = -567.09925279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34476846 eV
energy without entropy = -91.35957623 energy(sigma->0) = -91.34970438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1082853E-02 (-0.1654278E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0635342 magnetization
Broyden mixing:
rms(total) = 0.12245E-02 rms(broyden)= 0.12230E-02
rms(prec ) = 0.20046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0151
6.8137 3.2360 2.5606 2.0241 1.2693 1.1651 1.1651 0.9259 0.9259 1.0402
1.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3035.85626876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78960490
PAW double counting = 5893.42072610 -5831.97358319
entropy T*S EENTRO = 0.01478460
eigenvalues EBANDS = -567.17463401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34585131 eV
energy without entropy = -91.36063591 energy(sigma->0) = -91.35077951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4034197E-03 (-0.3321073E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0635506 magnetization
Broyden mixing:
rms(total) = 0.11848E-02 rms(broyden)= 0.11847E-02
rms(prec ) = 0.15880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
7.1637 3.6179 2.5968 2.1524 1.8430 1.0708 1.0708 1.1445 1.1445 0.9510
0.9510 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3035.87463423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79000028
PAW double counting = 5894.32147993 -5832.87461855
entropy T*S EENTRO = 0.01478918
eigenvalues EBANDS = -567.15679038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34625473 eV
energy without entropy = -91.36104391 energy(sigma->0) = -91.35118445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2066475E-03 (-0.3770591E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0634654 magnetization
Broyden mixing:
rms(total) = 0.53944E-03 rms(broyden)= 0.53868E-03
rms(prec ) = 0.71237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1010
7.4288 4.3018 2.5916 2.5916 1.7993 1.0732 1.0732 1.1577 1.1577 1.2756
0.9463 0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3035.84925124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78920669
PAW double counting = 5893.65077933 -5832.20378822
entropy T*S EENTRO = 0.01480098
eigenvalues EBANDS = -567.18172797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34646138 eV
energy without entropy = -91.36126236 energy(sigma->0) = -91.35139504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8139102E-04 (-0.8139644E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0634070 magnetization
Broyden mixing:
rms(total) = 0.25815E-03 rms(broyden)= 0.25805E-03
rms(prec ) = 0.34995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1001
7.7687 4.5089 2.6816 2.5126 1.8399 1.8399 1.0680 1.0680 1.1507 1.1507
0.9599 0.9599 0.9467 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3035.84099090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78894768
PAW double counting = 5893.83556371 -5832.38869522
entropy T*S EENTRO = 0.01479811
eigenvalues EBANDS = -567.18968519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34654277 eV
energy without entropy = -91.36134088 energy(sigma->0) = -91.35147547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2417999E-04 (-0.4133549E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0633280 magnetization
Broyden mixing:
rms(total) = 0.17944E-03 rms(broyden)= 0.17929E-03
rms(prec ) = 0.23380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0698
7.8416 4.7010 2.7463 2.4976 1.8520 1.8520 1.0699 1.0699 1.1636 1.1636
1.1413 1.1413 0.9457 0.9457 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3035.85766370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78997085
PAW double counting = 5894.44750036 -5833.00085656
entropy T*S EENTRO = 0.01479678
eigenvalues EBANDS = -567.17383372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34656695 eV
energy without entropy = -91.36136373 energy(sigma->0) = -91.35149921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.9741224E-05 (-0.1250424E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0633280 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.79836785
-Hartree energ DENC = -3035.85376155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78979976
PAW double counting = 5894.23192531 -5832.78523435
entropy T*S EENTRO = 0.01479597
eigenvalues EBANDS = -567.17762087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34657669 eV
energy without entropy = -91.36137266 energy(sigma->0) = -91.35150868
--------------------------------------------------------------------------------------------------------
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 -79.7267 2 -79.7073 3 -79.7117 4 -79.7768 5 -93.1517
6 -93.1562 7 -93.1858 8 -93.1523 9 -39.6951 10 -39.6547
11 -39.6743 12 -39.6270 13 -39.7124 14 -39.7179 15 -40.4253
16 -39.6705 17 -39.6843 18 -40.4234
E-fermi : -5.7031 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3306 2.00000
2 -23.8136 2.00000
3 -23.7900 2.00000
4 -23.2584 2.00000
5 -14.3164 2.00000
6 -13.1662 2.00000
7 -13.0129 2.00000
8 -11.1096 2.00000
9 -10.2609 2.00000
10 -9.6070 2.00000
11 -9.3513 2.00000
12 -9.1954 2.00000
13 -9.1395 2.00000
14 -9.0782 2.00000
15 -8.7806 2.00000
16 -8.6062 2.00000
17 -8.1564 2.00000
18 -7.6391 2.00000
19 -7.5732 2.00000
20 -7.2468 2.00000
21 -7.0408 2.00000
22 -6.8918 2.00000
23 -6.1875 2.00326
24 -6.1557 2.00625
25 -5.8660 1.98735
26 0.1635 0.00000
27 0.4019 0.00000
28 0.5265 0.00000
29 0.5554 0.00000
30 0.7280 0.00000
31 1.3028 0.00000
32 1.3829 0.00000
33 1.5053 0.00000
34 1.6042 0.00000
35 1.6823 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3310 2.00000
2 -23.8141 2.00000
3 -23.7904 2.00000
4 -23.2589 2.00000
5 -14.3166 2.00000
6 -13.1666 2.00000
7 -13.0131 2.00000
8 -11.1102 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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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
13.688 -16.772 -0.032 -0.020 0.000 0.040 0.026 -0.000
-16.772 20.581 0.040 0.026 -0.000 -0.051 -0.033 0.000
-0.032 0.040 -10.248 0.011 -0.037 12.660 -0.014 0.050
-0.020 0.026 0.011 -10.255 0.061 -0.014 12.668 -0.082
0.000 -0.000 -0.037 0.061 -10.363 0.050 -0.082 12.813
0.040 -0.051 12.660 -0.014 0.050 -15.558 0.019 -0.067
0.026 -0.033 -0.014 12.668 -0.082 0.019 -15.569 0.110
-0.000 0.000 0.050 -0.082 12.813 -0.067 0.110 -15.763
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.110 0.070 -0.001 0.045 0.028 -0.000
0.579 0.140 0.103 0.066 -0.000 0.020 0.013 -0.000
0.110 0.103 2.253 -0.027 0.074 0.270 -0.016 0.051
0.070 0.066 -0.027 2.288 -0.118 -0.016 0.283 -0.083
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-0.000 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 251.84793 1175.66432 -358.71593 -26.26827 -46.06204 -720.64462
Hartree 920.11114 1637.22943 478.50410 -27.02420 -34.27342 -467.92792
E(xc) -204.45362 -203.95994 -204.86953 0.09814 -0.00940 -0.60511
Local -1747.44772 -3371.11832 -711.81263 56.91122 79.81531 1165.14879
n-local 14.54978 13.97356 15.52692 -0.69714 0.20136 0.86247
augment 7.56124 7.03237 8.00656 -0.00085 0.00796 0.76951
Kinetic 747.28204 730.68647 762.63635 -2.98497 0.11882 22.18128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0161481 -2.9590570 -3.1911033 0.0339280 -0.2013981 -0.2155939
in kB -4.8324041 -4.7409340 -5.1127133 0.0543587 -0.3226755 -0.3454196
external PRESSURE = -4.8953505 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.176E+03 0.635E+02 0.298E+02 -.189E+03 -.719E+02 0.143E-02 0.130E+02 0.836E+01 0.199E-04 -.193E-03 -.289E-04
-.163E+03 -.528E+02 0.130E+03 0.174E+03 0.566E+02 -.143E+03 -.114E+02 -.381E+01 0.132E+02 0.164E-03 0.178E-03 -.403E-03
0.959E+02 0.617E+02 -.192E+03 -.966E+02 -.684E+02 0.213E+03 0.628E+00 0.679E+01 -.207E+02 -.704E-04 -.287E-04 0.423E-03
0.935E+02 -.146E+03 0.308E+02 -.106E+03 0.153E+03 -.405E+02 0.126E+02 -.621E+01 0.971E+01 -.154E-03 0.332E-03 -.787E-04
0.112E+03 0.140E+03 -.976E+01 -.114E+03 -.143E+03 0.943E+01 0.258E+01 0.253E+01 0.369E+00 -.308E-04 0.554E-04 0.229E-03
-.162E+03 0.893E+02 0.369E+02 0.165E+03 -.909E+02 -.370E+02 -.320E+01 0.157E+01 0.593E-01 -.753E-04 0.457E-03 -.152E-03
0.100E+03 -.978E+02 -.132E+03 -.102E+03 0.997E+02 0.135E+03 0.147E+01 -.191E+01 -.214E+01 0.196E-03 0.449E-04 -.138E-03
-.650E+02 -.157E+03 0.685E+02 0.659E+02 0.160E+03 -.694E+02 -.840E+00 -.321E+01 0.782E+00 -.138E-03 -.351E-03 0.555E-04
0.918E+01 0.418E+02 -.290E+02 -.916E+01 -.444E+02 0.309E+02 -.211E-01 0.264E+01 -.184E+01 -.160E-04 -.744E-04 0.456E-04
0.440E+02 0.154E+02 0.290E+02 -.464E+02 -.155E+02 -.311E+02 0.237E+01 0.617E-01 0.210E+01 -.254E-04 -.112E-04 0.553E-05
-.279E+02 0.263E+02 0.401E+02 0.290E+02 -.277E+02 -.428E+02 -.107E+01 0.145E+01 0.266E+01 0.952E-05 -.148E-04 -.732E-04
-.434E+02 0.127E+02 -.293E+02 0.454E+02 -.130E+02 0.317E+02 -.204E+01 0.245E+00 -.238E+01 0.221E-04 0.317E-04 0.419E-04
0.495E+02 -.193E+02 -.995E+01 -.525E+02 0.201E+02 0.975E+01 0.307E+01 -.848E+00 0.217E+00 -.404E-05 0.138E-04 0.508E-04
-.866E+01 -.242E+02 -.483E+02 0.100E+02 0.253E+02 0.509E+02 -.138E+01 -.117E+01 -.261E+01 0.193E-04 0.453E-04 0.469E-04
-.155E+01 -.153E+02 0.326E+01 0.419E+01 0.193E+02 -.253E+01 -.272E+01 -.409E+01 -.761E+00 0.406E-04 -.358E-04 0.270E-04
0.519E+01 -.286E+02 0.462E+02 -.605E+01 0.299E+02 -.491E+02 0.876E+00 -.125E+01 0.284E+01 0.130E-04 0.180E-04 -.357E-04
-.342E+02 -.376E+02 -.169E+02 0.362E+02 0.395E+02 0.185E+02 -.189E+01 -.191E+01 -.169E+01 -.540E-04 0.110E-04 0.698E-05
0.237E+02 0.746E+01 0.101E+02 -.264E+02 -.115E+02 -.109E+02 0.273E+01 0.412E+01 0.765E+00 0.827E-04 0.153E-04 0.368E-04
-----------------------------------------------------------------------------------------------
-.181E+01 -.797E+01 -.895E+01 0.462E-13 -.693E-13 0.338E-13 0.180E+01 0.797E+01 0.895E+01 -.470E-06 0.493E-03 0.604E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71842 2.25504 4.93161 0.033902 0.030002 -0.003967
5.92104 4.56759 4.16974 -0.071653 0.002200 0.068200
3.13399 3.49033 6.76628 0.020490 0.023915 -0.053987
3.74842 5.70146 5.34519 -0.098338 -0.047383 0.056375
3.30717 2.19066 5.76588 -0.010271 0.013933 0.039078
6.13349 2.97471 4.51056 0.004681 -0.022044 0.030180
3.00401 5.13198 6.69488 -0.000524 -0.021647 0.008282
5.11889 5.96769 4.48587 0.095937 -0.035200 -0.101095
3.31718 0.97152 6.61268 0.003312 0.010636 0.030854
2.19133 2.16668 4.78090 -0.005278 0.002309 -0.013757
6.63226 2.30232 3.28371 0.001469 0.014677 0.009420
7.09911 2.85758 5.64256 -0.031268 -0.011451 -0.029613
1.57312 5.52456 6.59671 0.003387 -0.024810 0.018100
3.65375 5.68478 7.91592 -0.010956 -0.014125 -0.027306
3.11909 9.07320 4.73304 -0.075454 -0.110841 -0.025944
4.71789 6.55010 3.18142 0.016664 0.056501 0.004945
6.00509 6.86368 5.27617 0.051791 0.022711 -0.022530
2.70660 8.45130 4.61745 0.072109 0.110616 0.012764
-----------------------------------------------------------------------------------
total drift: -0.005664 0.001844 0.000052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3465766880 eV
energy without entropy= -91.3613726575 energy(sigma->0) = -91.35150868
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.218
2 1.235 2.975 0.005 4.215
3 1.238 2.966 0.005 4.210
4 1.235 2.978 0.005 4.218
5 0.672 0.955 0.305 1.933
6 0.671 0.953 0.307 1.931
7 0.673 0.955 0.304 1.932
8 0.673 0.956 0.308 1.937
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.633
User time (sec): 152.369
System time (sec): 1.264
Elapsed time (sec): 153.905
Maximum memory used (kb): 887060.
Average memory used (kb): N/A
Minor page faults: 167842
Major page faults: 0
Voluntary context switches: 4376