./iterations/neb0_image08_iter212_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 06:23:15
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- 6 1.64 5 1.64
2 0.592 0.457 0.416- 8 1.64 6 1.65
3 0.313 0.349 0.677- 5 1.65 7 1.65
4 0.375 0.569 0.536- 7 1.64 8 1.65
5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.331 0.096 0.661- 5 1.49
10 0.219 0.218 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.710 0.287 0.564- 6 1.49
13 0.157 0.553 0.660- 7 1.49
14 0.366 0.568 0.792- 7 1.49
15 0.312 0.906 0.473- 18 0.75
16 0.471 0.656 0.318- 8 1.49
17 0.602 0.687 0.528- 8 1.49
18 0.271 0.845 0.460- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471842320 0.225826140 0.493074810
0.592384250 0.457148010 0.416054610
0.313334470 0.348615860 0.677079000
0.375132260 0.569472600 0.535574320
0.330305360 0.218897780 0.576599930
0.613213040 0.297517020 0.450970760
0.300284310 0.513051420 0.670327060
0.512309770 0.596770430 0.448921270
0.331392120 0.096498870 0.660753120
0.218797630 0.217774600 0.477653760
0.663520180 0.230628830 0.327875980
0.709649950 0.286670180 0.564425380
0.157186850 0.552535690 0.659808430
0.365543780 0.568454430 0.792326120
0.311628240 0.905872030 0.473051650
0.471326490 0.655558340 0.318210770
0.601579090 0.686538260 0.528262980
0.270656140 0.844687380 0.460087790
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)
0.47184232 0.22582614 0.49307481
0.59238425 0.45714801 0.41605461
0.31333447 0.34861586 0.67707900
0.37513226 0.56947260 0.53557432
0.33030536 0.21889778 0.57659993
0.61321304 0.29751702 0.45097076
0.30028431 0.51305142 0.67032706
0.51230977 0.59677043 0.44892127
0.33139212 0.09649887 0.66075312
0.21879763 0.21777460 0.47765376
0.66352018 0.23062883 0.32787598
0.70964995 0.28667018 0.56442538
0.15718685 0.55253569 0.65980843
0.36554378 0.56845443 0.79232612
0.31162824 0.90587203 0.47305165
0.47132649 0.65555834 0.31821077
0.60157909 0.68653826 0.52826298
0.27065614 0.84468738 0.46008779
position of ions in cartesian coordinates (Angst):
4.71842320 2.25826140 4.93074810
5.92384250 4.57148010 4.16054610
3.13334470 3.48615860 6.77079000
3.75132260 5.69472600 5.35574320
3.30305360 2.18897780 5.76599930
6.13213040 2.97517020 4.50970760
3.00284310 5.13051420 6.70327060
5.12309770 5.96770430 4.48921270
3.31392120 0.96498870 6.60753120
2.18797630 2.17774600 4.77653760
6.63520180 2.30628830 3.27875980
7.09649950 2.86670180 5.64425380
1.57186850 5.52535690 6.59808430
3.65543780 5.68454430 7.92326120
3.11628240 9.05872030 4.73051650
4.71326490 6.55558340 3.18210770
6.01579090 6.86538260 5.28262980
2.70656140 8.44687380 4.60087790
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4056 (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) : 0.3732592E+03 (-0.1427741E+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 = 1064.68693258
-Hartree energ DENC = -2856.88578118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01391248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00731408
eigenvalues EBANDS = -267.28795536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.25924059 eV
energy without entropy = 373.25192652 energy(sigma->0) = 373.25680257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3697558E+03 (-0.3573179E+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 = 1064.68693258
-Hartree energ DENC = -2856.88578118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01391248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00267146
eigenvalues EBANDS = -637.03911347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.50343986 eV
energy without entropy = 3.50076840 energy(sigma->0) = 3.50254937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1002253E+03 (-0.9991298E+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 = 1064.68693258
-Hartree energ DENC = -2856.88578118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01391248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01462941
eigenvalues EBANDS = -737.27637052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72185925 eV
energy without entropy = -96.73648865 energy(sigma->0) = -96.72673571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4506212E+01 (-0.4493311E+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 = 1064.68693258
-Hartree energ DENC = -2856.88578118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01391248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01701236
eigenvalues EBANDS = -741.78496503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22807079 eV
energy without entropy = -101.24508316 energy(sigma->0) = -101.23374158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8806778E-01 (-0.8801433E-01)
number of electron 49.9999901 magnetization
augmentation part 2.7023936 magnetization
Broyden mixing:
rms(total) = 0.22646E+01 rms(broyden)= 0.22637E+01
rms(prec ) = 0.27687E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -2856.88578118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01391248
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01670526
eigenvalues EBANDS = -741.87272570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31613857 eV
energy without entropy = -101.33284383 energy(sigma->0) = -101.32170699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8670406E+01 (-0.3108756E+01)
number of electron 49.9999919 magnetization
augmentation part 2.1324377 magnetization
Broyden mixing:
rms(total) = 0.11844E+01 rms(broyden)= 0.11840E+01
rms(prec ) = 0.13166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
1.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -2958.82092763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85372517
PAW double counting = 3147.06650498 -3085.45528462
entropy T*S EENTRO = 0.01890730
eigenvalues EBANDS = -636.63074183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64573286 eV
energy without entropy = -92.66464015 energy(sigma->0) = -92.65203529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8573709E+00 (-0.1735676E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0469594 magnetization
Broyden mixing:
rms(total) = 0.47874E+00 rms(broyden)= 0.47868E+00
rms(prec ) = 0.58218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1167 1.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -2985.01049299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02278601
PAW double counting = 4842.30037059 -4780.81055815
entropy T*S EENTRO = 0.01626468
eigenvalues EBANDS = -611.62881590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78836199 eV
energy without entropy = -91.80462667 energy(sigma->0) = -91.79378355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3740342E+00 (-0.5399507E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0654817 magnetization
Broyden mixing:
rms(total) = 0.16192E+00 rms(broyden)= 0.16190E+00
rms(prec ) = 0.22039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1946 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3000.50745752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32408223
PAW double counting = 5603.87110576 -5542.39208667
entropy T*S EENTRO = 0.01436189
eigenvalues EBANDS = -597.04641723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41432775 eV
energy without entropy = -91.42868965 energy(sigma->0) = -91.41911505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8020548E-01 (-0.1320849E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0679050 magnetization
Broyden mixing:
rms(total) = 0.41876E-01 rms(broyden)= 0.41855E-01
rms(prec ) = 0.84012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
2.4484 1.0979 1.0979 1.7047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3016.12585717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32525722
PAW double counting = 5900.95854832 -5839.53153634
entropy T*S EENTRO = 0.01420404
eigenvalues EBANDS = -582.29682212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33412227 eV
energy without entropy = -91.34832631 energy(sigma->0) = -91.33885695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7782267E-02 (-0.4558932E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0571208 magnetization
Broyden mixing:
rms(total) = 0.30304E-01 rms(broyden)= 0.30292E-01
rms(prec ) = 0.52359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
2.5063 2.5063 0.9564 1.1693 1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3026.06004514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71858794
PAW double counting = 5913.03832455 -5851.62693652
entropy T*S EENTRO = 0.01454556
eigenvalues EBANDS = -572.73290017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32634000 eV
energy without entropy = -91.34088557 energy(sigma->0) = -91.33118852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4954153E-02 (-0.1451703E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0650086 magnetization
Broyden mixing:
rms(total) = 0.15292E-01 rms(broyden)= 0.15284E-01
rms(prec ) = 0.29687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
2.8251 1.9748 1.9748 0.9452 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3027.04466250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61211793
PAW double counting = 5829.08753278 -5767.62720932
entropy T*S EENTRO = 0.01452250
eigenvalues EBANDS = -571.69567932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33129416 eV
energy without entropy = -91.34581665 energy(sigma->0) = -91.33613499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2785914E-02 (-0.2779356E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0651313 magnetization
Broyden mixing:
rms(total) = 0.11269E-01 rms(broyden)= 0.11268E-01
rms(prec ) = 0.19211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7973
3.6595 2.4992 2.1325 1.1625 1.1625 0.9448 1.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3029.95449130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71564241
PAW double counting = 5851.01648868 -5789.55532225
entropy T*S EENTRO = 0.01451120
eigenvalues EBANDS = -568.89299259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33408007 eV
energy without entropy = -91.34859127 energy(sigma->0) = -91.33891714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3587157E-02 (-0.2365624E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0615447 magnetization
Broyden mixing:
rms(total) = 0.49712E-02 rms(broyden)= 0.49652E-02
rms(prec ) = 0.90468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
4.1396 2.4396 2.2860 1.3808 0.9594 1.0840 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3031.80187887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74570744
PAW double counting = 5856.24458452 -5794.78708191
entropy T*S EENTRO = 0.01456858
eigenvalues EBANDS = -567.07565077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33766723 eV
energy without entropy = -91.35223580 energy(sigma->0) = -91.34252342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3167623E-02 (-0.7649359E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0629221 magnetization
Broyden mixing:
rms(total) = 0.28296E-02 rms(broyden)= 0.28272E-02
rms(prec ) = 0.50638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9461
5.6180 2.7047 2.3371 1.6884 0.9246 1.0423 1.0423 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3032.04712237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73319670
PAW double counting = 5855.24990343 -5793.78966905
entropy T*S EENTRO = 0.01460788
eigenvalues EBANDS = -566.82383522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34083485 eV
energy without entropy = -91.35544273 energy(sigma->0) = -91.34570414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1298467E-02 (-0.1817910E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0622482 magnetization
Broyden mixing:
rms(total) = 0.24944E-02 rms(broyden)= 0.24938E-02
rms(prec ) = 0.38314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
5.8636 2.7255 2.1713 1.9278 1.1329 1.1329 0.9440 0.9440 1.0444 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3032.31221126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74025800
PAW double counting = 5858.44792085 -5796.99058611
entropy T*S EENTRO = 0.01460899
eigenvalues EBANDS = -566.56420757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34213332 eV
energy without entropy = -91.35674230 energy(sigma->0) = -91.34700298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9464956E-03 (-0.1588578E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0626579 magnetization
Broyden mixing:
rms(total) = 0.10950E-02 rms(broyden)= 0.10931E-02
rms(prec ) = 0.20626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
6.7831 3.1950 2.5443 2.0127 1.2430 1.1668 1.1668 0.9322 0.9322 1.0265
1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3032.21969732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73139506
PAW double counting = 5854.02236907 -5792.56306537
entropy T*S EENTRO = 0.01458038
eigenvalues EBANDS = -566.65074540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34307981 eV
energy without entropy = -91.35766019 energy(sigma->0) = -91.34793994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6055250E-03 (-0.5447314E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0626936 magnetization
Broyden mixing:
rms(total) = 0.13047E-02 rms(broyden)= 0.13046E-02
rms(prec ) = 0.17302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
7.0387 3.4515 2.5660 2.0744 1.7911 1.0195 1.0195 1.1456 1.1456 0.9429
0.9429 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3032.22786368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73092423
PAW double counting = 5854.37287519 -5792.91376781
entropy T*S EENTRO = 0.01458286
eigenvalues EBANDS = -566.64251990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34368534 eV
energy without entropy = -91.35826819 energy(sigma->0) = -91.34854629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2041942E-03 (-0.2658567E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0626560 magnetization
Broyden mixing:
rms(total) = 0.61012E-03 rms(broyden)= 0.60972E-03
rms(prec ) = 0.80873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1121
7.4673 4.3202 2.6199 2.6199 1.8035 1.0621 1.0621 1.1656 1.1656 1.3117
0.9589 0.9500 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3032.20327237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73002328
PAW double counting = 5853.64689049 -5792.18759621
entropy T*S EENTRO = 0.01459570
eigenvalues EBANDS = -566.66661420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34388953 eV
energy without entropy = -91.35848523 energy(sigma->0) = -91.34875476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1161138E-03 (-0.1960161E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0625388 magnetization
Broyden mixing:
rms(total) = 0.45727E-03 rms(broyden)= 0.45699E-03
rms(prec ) = 0.57743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0692
7.7108 4.4628 2.6758 2.4663 1.7174 1.7174 1.0669 1.0669 1.1602 1.1602
0.9742 0.9742 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3032.19504701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72995097
PAW double counting = 5853.86929442 -5792.41020833
entropy T*S EENTRO = 0.01459920
eigenvalues EBANDS = -566.67467867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34400564 eV
energy without entropy = -91.35860484 energy(sigma->0) = -91.34887204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1413314E-04 (-0.2547399E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0625004 magnetization
Broyden mixing:
rms(total) = 0.30123E-03 rms(broyden)= 0.30119E-03
rms(prec ) = 0.38722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0267
7.7317 4.6147 2.6035 2.6035 1.8579 1.1481 1.1481 1.3884 1.1253 1.1253
1.1156 1.1156 0.9268 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3032.20586285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73058755
PAW double counting = 5854.30716717 -5792.84819234
entropy T*S EENTRO = 0.01459530
eigenvalues EBANDS = -566.66439839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34401978 eV
energy without entropy = -91.35861508 energy(sigma->0) = -91.34888488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1273904E-04 (-0.3582314E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0624784 magnetization
Broyden mixing:
rms(total) = 0.15882E-03 rms(broyden)= 0.15854E-03
rms(prec ) = 0.21069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0504
7.9055 4.8835 2.7667 2.6883 1.9788 1.1250 1.1250 1.4708 1.4708 1.3707
1.1941 1.1941 0.9353 0.9353 0.9029 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3032.20564732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73060831
PAW double counting = 5854.12177821 -5792.66281565
entropy T*S EENTRO = 0.01459070
eigenvalues EBANDS = -566.66463054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34403252 eV
energy without entropy = -91.35862321 energy(sigma->0) = -91.34889608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.5929744E-05 (-0.1330777E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0624784 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.68693258
-Hartree energ DENC = -3032.20599798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73062290
PAW double counting = 5854.03885727 -5792.57989187
entropy T*S EENTRO = 0.01459134
eigenvalues EBANDS = -566.66430388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34403845 eV
energy without entropy = -91.35862979 energy(sigma->0) = -91.34890223
--------------------------------------------------------------------------------------------------------
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 -79.7284 2 -79.6935 3 -79.6997 4 -79.7549 5 -93.1727
6 -93.1608 7 -93.1845 8 -93.1672 9 -39.7199 10 -39.6588
11 -39.6606 12 -39.6282 13 -39.7130 14 -39.7184 15 -40.4742
16 -39.6391 17 -39.6663 18 -40.4724
E-fermi : -5.6984 XC(G=0): -2.6059 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3097 2.00000
2 -23.7950 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 -16.773 -0.031 -0.020 -0.001 0.040 0.025 0.001
-16.773 20.582 0.040 0.025 0.001 -0.051 -0.032 -0.001
-0.031 0.040 -10.249 0.011 -0.038 12.660 -0.015 0.050
-0.020 0.025 0.011 -10.255 0.061 -0.015 12.668 -0.081
-0.001 0.001 -0.038 0.061 -10.363 0.050 -0.081 12.813
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0.025 -0.032 -0.015 12.668 -0.081 0.020 -15.569 0.109
0.001 -0.001 0.050 -0.081 12.813 -0.068 0.109 -15.764
total augmentation occupancy for first ion, spin component: 1
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0.003 0.002 0.075 -0.117 2.489 0.051 -0.083 0.428
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0.001 0.000 0.052 -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 249.36439 1169.16623 -353.84575 -23.32677 -44.11090 -720.88131
Hartree 918.18705 1632.20107 481.81171 -25.51382 -33.47515 -468.35183
E(xc) -204.37411 -203.88784 -204.78319 0.10188 -0.00588 -0.60530
Local -1742.95563 -3359.63261 -719.77384 52.68229 77.30126 1165.89966
n-local 14.35728 13.79814 15.33363 -0.71361 0.21182 0.88553
augment 7.56699 7.03874 8.01309 -0.00835 -0.00055 0.77207
Kinetic 746.88993 730.58920 762.09843 -3.15915 -0.09235 22.13504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4310382 -3.1940173 -3.6128633 0.0624737 -0.1717481 -0.1461188
in kB -5.4971316 -5.1173821 -5.7884477 0.1000939 -0.2751710 -0.2341083
external PRESSURE = -5.4676538 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
-----------------------------------------------------------------------------------------------
-.292E+02 0.175E+03 0.633E+02 0.289E+02 -.188E+03 -.714E+02 0.201E+00 0.129E+02 0.823E+01 0.879E-04 -.724E-04 0.461E-04
-.162E+03 -.524E+02 0.131E+03 0.174E+03 0.560E+02 -.145E+03 -.116E+02 -.363E+01 0.136E+02 0.272E-03 0.163E-03 -.429E-03
0.957E+02 0.621E+02 -.192E+03 -.962E+02 -.687E+02 0.213E+03 0.514E+00 0.672E+01 -.206E+02 -.156E-03 -.599E-04 0.292E-03
0.917E+02 -.146E+03 0.304E+02 -.104E+03 0.152E+03 -.402E+02 0.124E+02 -.600E+01 0.974E+01 -.167E-03 0.242E-03 -.506E-04
0.111E+03 0.141E+03 -.894E+01 -.114E+03 -.143E+03 0.864E+01 0.271E+01 0.246E+01 0.275E+00 -.559E-03 -.171E-04 0.443E-03
-.162E+03 0.888E+02 0.369E+02 0.165E+03 -.904E+02 -.369E+02 -.313E+01 0.169E+01 -.694E-01 0.453E-03 0.104E-02 -.377E-03
0.101E+03 -.975E+02 -.133E+03 -.102E+03 0.994E+02 0.135E+03 0.137E+01 -.206E+01 -.197E+01 0.187E-03 0.153E-03 -.229E-03
-.639E+02 -.157E+03 0.671E+02 0.649E+02 0.160E+03 -.681E+02 -.108E+01 -.295E+01 0.913E+00 0.115E-04 -.647E-03 -.144E-04
0.917E+01 0.418E+02 -.288E+02 -.915E+01 -.444E+02 0.306E+02 -.241E-01 0.264E+01 -.182E+01 -.305E-04 -.476E-04 0.472E-04
0.440E+02 0.152E+02 0.291E+02 -.463E+02 -.152E+02 -.312E+02 0.236E+01 0.290E-01 0.210E+01 -.443E-04 -.210E-05 0.161E-04
-.279E+02 0.262E+02 0.401E+02 0.290E+02 -.276E+02 -.426E+02 -.107E+01 0.143E+01 0.265E+01 0.221E-04 0.272E-04 -.555E-04
-.433E+02 0.125E+02 -.294E+02 0.453E+02 -.128E+02 0.317E+02 -.203E+01 0.224E+00 -.238E+01 0.368E-04 0.519E-04 0.159E-04
0.494E+02 -.193E+02 -.980E+01 -.524E+02 0.201E+02 0.960E+01 0.306E+01 -.852E+00 0.236E+00 0.127E-04 0.518E-05 0.265E-04
-.871E+01 -.242E+02 -.482E+02 0.101E+02 0.253E+02 0.508E+02 -.139E+01 -.118E+01 -.260E+01 0.968E-05 0.265E-04 0.242E-04
-.166E+01 -.155E+02 0.283E+01 0.451E+01 0.198E+02 -.194E+01 -.279E+01 -.415E+01 -.880E+00 0.208E-04 -.266E-04 0.181E-04
0.538E+01 -.286E+02 0.459E+02 -.622E+01 0.298E+02 -.486E+02 0.879E+00 -.124E+01 0.280E+01 0.194E-04 -.149E-04 -.178E-04
-.341E+02 -.374E+02 -.169E+02 0.360E+02 0.392E+02 0.185E+02 -.187E+01 -.188E+01 -.167E+01 -.333E-04 -.158E-04 -.691E-05
0.238E+02 0.751E+01 0.107E+02 -.267E+02 -.118E+02 -.116E+02 0.280E+01 0.418E+01 0.885E+00 0.507E-04 0.447E-05 0.244E-04
-----------------------------------------------------------------------------------------------
-.131E+01 -.830E+01 -.944E+01 0.178E-13 -.568E-13 0.231E-13 0.130E+01 0.830E+01 0.945E+01 0.193E-03 0.812E-03 -.227E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71842 2.25826 4.93075 -0.086728 -0.005433 0.051826
5.92384 4.57148 4.16055 -0.061804 -0.113810 0.099609
3.13334 3.48616 6.77079 0.001639 0.055939 -0.036219
3.75132 5.69473 5.35574 0.067997 0.018898 -0.073084
3.30305 2.18898 5.76600 0.056998 0.071659 -0.024200
6.13213 2.97517 4.50971 0.059597 0.084490 -0.044084
3.00284 5.13051 6.70327 0.012488 -0.087343 0.007554
5.12310 5.96770 4.48921 -0.025731 0.052203 -0.069104
3.31392 0.96499 6.60753 -0.001272 0.025755 0.011870
2.18798 2.17775 4.77654 0.024587 -0.017150 0.016770
6.63520 2.30629 3.27876 -0.018420 0.022715 0.066624
7.09650 2.86670 5.64425 -0.034503 -0.022961 -0.040330
1.57187 5.52536 6.59808 0.021215 -0.035481 0.035207
3.65544 5.68454 7.92326 -0.033635 -0.030077 -0.028386
3.11628 9.05872 4.73052 0.063115 0.097769 0.015016
4.71326 6.55558 3.18211 0.045008 0.021539 0.117464
6.01579 6.86538 5.28263 -0.024280 -0.041372 -0.078391
2.70656 8.44687 4.60088 -0.066270 -0.097339 -0.028142
-----------------------------------------------------------------------------------
total drift: -0.008958 0.005064 0.010434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3440384457 eV
energy without entropy= -91.3586297896 energy(sigma->0) = -91.34890223
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.217
2 1.236 2.973 0.005 4.214
3 1.238 2.965 0.005 4.208
4 1.235 2.977 0.005 4.216
5 0.672 0.952 0.303 1.926
6 0.670 0.951 0.306 1.927
7 0.673 0.954 0.303 1.930
8 0.671 0.951 0.305 1.927
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.24 26.10
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): 156.804
User time (sec): 155.940
System time (sec): 0.864
Elapsed time (sec): 156.962
Maximum memory used (kb): 888196.
Average memory used (kb): N/A
Minor page faults: 168212
Major page faults: 0
Voluntary context switches: 2617