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 2024.09.01 23:06:26
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.872 0.542 0.061- 3 2.34 19 2.35 14 2.40
2 0.876 0.259 0.411- 13 2.33 4 2.35 20 2.35
3 0.118 0.501 0.167- 8 2.31 17 2.34 1 2.34
4 0.127 0.220 0.307- 2 2.35 18 2.36 7 2.40
5 0.874 0.334 0.075- 10 2.33 7 2.37 23 2.37 14 2.40
6 0.872 0.435 0.466- 24 2.38 8 2.38 13 2.39 9 2.42
7 0.123 0.328 0.204- 5 2.37 21 2.38 4 2.40 8 2.41
8 0.119 0.427 0.333- 3 2.31 22 2.38 6 2.38 7 2.41
9 0.877 0.548 0.553- 27 2.37 11 2.37 6 2.42
10 0.872 0.255 0.914- 5 2.33 28 2.35 12 2.35
11 0.125 0.506 0.658- 16 2.35 9 2.37 25 2.38
12 0.123 0.215 0.812- 26 2.35 10 2.35 15 2.39
13 0.875 0.331 0.581- 2 2.33 31 2.37 15 2.37 6 2.39
14 0.876 0.436 0.953- 32 2.38 16 2.38 1 2.40 5 2.40
15 0.125 0.323 0.709- 13 2.37 29 2.38 16 2.38 12 2.39
16 0.124 0.427 0.821- 11 2.35 30 2.37 14 2.38 15 2.38
17 0.372 0.536 0.065- 19 2.34 3 2.34 30 2.38
18 0.376 0.259 0.413- 29 2.32 20 2.35 4 2.36
19 0.626 0.501 0.167- 24 2.31 17 2.34 1 2.35
20 0.626 0.220 0.307- 2 2.35 18 2.35 23 2.39
21 0.373 0.334 0.076- 26 2.32 23 2.38 7 2.38 30 2.40
22 0.372 0.435 0.459- 8 2.38 24 2.38 29 2.41 25 2.45
23 0.624 0.328 0.204- 5 2.37 21 2.38 20 2.39 24 2.41
24 0.625 0.427 0.333- 19 2.31 22 2.38 6 2.38 23 2.41
25 0.377 0.548 0.556- 11 2.38 27 2.39 22 2.45
26 0.372 0.255 0.916- 21 2.32 12 2.35 28 2.35
27 0.630 0.505 0.658- 32 2.35 9 2.37 25 2.39
28 0.621 0.215 0.812- 10 2.35 26 2.35 31 2.39
29 0.375 0.332 0.581- 18 2.32 15 2.38 31 2.38 22 2.41
30 0.375 0.434 0.948- 16 2.37 32 2.37 17 2.38 21 2.40
31 0.625 0.323 0.709- 13 2.37 29 2.38 32 2.38 28 2.39
32 0.628 0.427 0.822- 27 2.35 30 2.37 14 2.38 31 2.38
33 0.363 0.745 0.527- 35 0.87 34 1.14
34 0.382 0.700 0.461- 33 1.14
35 0.371 0.789 0.513- 33 0.87
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.872399320 0.541886200 0.060912590
0.876323720 0.259286200 0.410516630
0.118019840 0.501351010 0.166897340
0.126651630 0.219854990 0.307001780
0.873694890 0.333699480 0.074736370
0.872231430 0.435066150 0.465675680
0.122619310 0.327616070 0.203975660
0.119142330 0.427346760 0.332697450
0.877195200 0.548396680 0.552811740
0.871813970 0.255095570 0.914267600
0.124814650 0.505505260 0.657882610
0.122678690 0.215140080 0.811973850
0.874933510 0.331293600 0.581015590
0.875682530 0.435557450 0.952951450
0.124683280 0.322860930 0.709134300
0.123655440 0.427155580 0.821251250
0.372311060 0.536312760 0.064930240
0.376184330 0.258505700 0.412851420
0.626290840 0.501299170 0.166727790
0.625692780 0.220073940 0.306910590
0.373440020 0.334037910 0.075532970
0.372273090 0.435042850 0.459131570
0.624372530 0.327706330 0.203742450
0.625421680 0.427451660 0.332611330
0.376983690 0.547794590 0.555901360
0.371755450 0.254926290 0.916304280
0.630206170 0.505057280 0.657714160
0.621211050 0.214951710 0.812254980
0.374968180 0.332208240 0.580567380
0.375313730 0.434102850 0.948000420
0.625440980 0.322676390 0.709290840
0.627547420 0.426965440 0.821534860
0.362952280 0.745198970 0.526623670
0.381586540 0.700254020 0.461078860
0.371157390 0.788550340 0.513206900
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
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*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= -0.134E-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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.87239932 0.54188620 0.06091259
0.87632372 0.25928620 0.41051663
0.11801984 0.50135101 0.16689734
0.12665163 0.21985499 0.30700178
0.87369489 0.33369948 0.07473637
0.87223143 0.43506615 0.46567568
0.12261931 0.32761607 0.20397566
0.11914233 0.42734676 0.33269745
0.87719520 0.54839668 0.55281174
0.87181397 0.25509557 0.91426760
0.12481465 0.50550526 0.65788261
0.12267869 0.21514008 0.81197385
0.87493351 0.33129360 0.58101559
0.87568253 0.43555745 0.95295145
0.12468328 0.32286093 0.70913430
0.12365544 0.42715558 0.82125125
0.37231106 0.53631276 0.06493024
0.37618433 0.25850570 0.41285142
0.62629084 0.50129917 0.16672779
0.62569278 0.22007394 0.30691059
0.37344002 0.33403791 0.07553297
0.37227309 0.43504285 0.45913157
0.62437253 0.32770633 0.20374245
0.62542168 0.42745166 0.33261133
0.37698369 0.54779459 0.55590136
0.37175545 0.25492629 0.91630428
0.63020617 0.50505728 0.65771416
0.62121105 0.21495171 0.81225498
0.37496818 0.33220824 0.58056738
0.37531373 0.43410285 0.94800042
0.62544098 0.32267639 0.70929084
0.62754742 0.42696544 0.82153486
0.36295228 0.74519897 0.52662367
0.38158654 0.70025402 0.46107886
0.37115739 0.78855034 0.51320690
position of ions in cartesian coordinates (Angst):
6.68528323 10.65516254 0.66012558
6.71535630 5.09837048 4.44887545
0.90439784 9.85811504 1.80870987
0.97054411 4.32303065 3.32705811
6.69521131 6.56156625 0.80993747
6.68399667 8.55474921 5.04664842
0.93964403 6.44194755 2.21053726
0.91299959 8.40296208 3.60552877
6.72203454 10.78317876 5.99096456
6.68079763 5.01596970 9.90815569
0.95646714 9.93980048 7.12964489
0.94009907 4.23032091 8.79957173
6.70470298 6.51425919 6.29661701
6.71044280 8.56440970 10.32738263
0.95546044 6.34844675 7.68507278
0.94758400 8.39920289 8.90011332
2.85305688 10.54557143 0.70366589
2.88273814 5.08302343 4.47417818
4.79932934 9.85709571 1.80687241
4.79474634 4.32733589 3.32606986
2.86170822 6.56822083 0.81857043
2.85276592 8.55429106 4.97572820
4.78462913 6.44372234 2.20800990
4.79266888 8.40502474 3.60459546
2.88886371 10.77133980 6.02444757
2.84879919 5.01264113 9.93022772
4.82933290 9.93099180 7.12781936
4.76040240 4.22661697 8.80261840
2.87341866 6.53224384 6.29175964
2.87606664 8.53580775 10.27372703
4.79281677 6.34481812 7.68676925
4.80895863 8.39546414 8.90318688
2.78133962 14.65292187 5.70715763
2.92413581 13.76916482 4.99683149
2.84421620 15.50534419 5.56175661
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186680. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3175. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1370
Maximum index for augmentation-charges 1023 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6061509E+03 (-0.3887302E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10082.89464211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.25043036
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01145072
eigenvalues EBANDS = -146.68716628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.15087006 eV
energy without entropy = 606.16232078 energy(sigma->0) = 606.15468697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7070940E+03 (-0.6859479E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10082.89464211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.25043036
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00506602
eigenvalues EBANDS = -853.79771205
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94315896 eV
energy without entropy = -100.94822499 energy(sigma->0) = -100.94484764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.7291589E+02 (-0.7165727E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10082.89464211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.25043036
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.05248572
eigenvalues EBANDS = -926.76101766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.85904488 eV
energy without entropy = -173.91153060 energy(sigma->0) = -173.87654012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3018978E+01 (-0.3003687E+01)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10082.89464211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.25043036
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.07323764
eigenvalues EBANDS = -929.80074760
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.87802290 eV
energy without entropy = -176.95126054 energy(sigma->0) = -176.90243545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1193310E+00 (-0.1192705E+00)
number of electron 136.0000038 magnetization 0.0911357
augmentation part -6.9369708 magnetization 0.0903909
Broyden mixing:
rms(total) = 0.19866E+01 rms(broyden)= 0.19857E+01
rms(prec ) = 0.21148E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10082.89464211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.25043036
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.07397272
eigenvalues EBANDS = -929.92081365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.99735387 eV
energy without entropy = -177.07132659 energy(sigma->0) = -177.02201145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.5530771E+01 (-0.1486822E+01)
number of electron 136.0000029 magnetization 0.0708161
augmentation part -6.9910010 magnetization 0.0695206
Broyden mixing:
rms(total) = 0.10983E+01 rms(broyden)= 0.10981E+01
rms(prec ) = 0.11470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
1.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10160.06432521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.59157468
PAW double counting = 5955.20181234 -5395.81196693
entropy T*S EENTRO = 0.02525851
eigenvalues EBANDS = -850.05174363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.46658265 eV
energy without entropy = -171.49184116 energy(sigma->0) = -171.47500216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1064029E+01 (-0.2670667E+00)
number of electron 136.0000029 magnetization 0.0509873
augmentation part -6.9267022 magnetization 0.0497404
Broyden mixing:
rms(total) = 0.42726E+00 rms(broyden)= 0.42724E+00
rms(prec ) = 0.44478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
1.0083 2.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10205.75547758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.16054572
PAW double counting = 9415.18173430 -8856.76912824
entropy T*S EENTRO = 0.03773389
eigenvalues EBANDS = -805.76282725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.40255368 eV
energy without entropy = -170.44028757 energy(sigma->0) = -170.41513164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1016318E+00 (-0.4343216E-01)
number of electron 136.0000029 magnetization 0.0412258
augmentation part -6.9133710 magnetization 0.0398458
Broyden mixing:
rms(total) = 0.86647E-01 rms(broyden)= 0.86643E-01
rms(prec ) = 0.96558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
2.3633 0.9809 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10230.29874068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.10394706
PAW double counting = 11813.92609986 -11255.88817413
entropy T*S EENTRO = 0.04379376
eigenvalues EBANDS = -782.80591056
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.30092187 eV
energy without entropy = -170.34471564 energy(sigma->0) = -170.31551980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1051622E-01 (-0.6257865E-02)
number of electron 136.0000029 magnetization 0.0348171
augmentation part -6.9192113 magnetization 0.0334060
Broyden mixing:
rms(total) = 0.48517E-01 rms(broyden)= 0.48515E-01
rms(prec ) = 0.56074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.3484 1.4721 0.9888 0.7168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10235.27679677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.88660315
PAW double counting = 11949.63416063 -11391.51949366
entropy T*S EENTRO = 0.04320762
eigenvalues EBANDS = -778.13186970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.31143810 eV
energy without entropy = -170.35464572 energy(sigma->0) = -170.32584064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5347508E-02 (-0.6874292E-03)
number of electron 136.0000029 magnetization 0.0267364
augmentation part -6.9196991 magnetization 0.0255138
Broyden mixing:
rms(total) = 0.33559E-01 rms(broyden)= 0.33558E-01
rms(prec ) = 0.39726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
2.2071 1.5600 1.5600 1.0536 0.6757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10238.10610795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.80409640
PAW double counting = 11929.68657456 -11371.53371283
entropy T*S EENTRO = 0.04315879
eigenvalues EBANDS = -775.42855870
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.31678560 eV
energy without entropy = -170.35994440 energy(sigma->0) = -170.33117187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3980806E-02 (-0.2428771E-03)
number of electron 136.0000029 magnetization 0.0183210
augmentation part -6.9194707 magnetization 0.0172134
Broyden mixing:
rms(total) = 0.14842E-01 rms(broyden)= 0.14842E-01
rms(prec ) = 0.21091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
2.5087 2.5087 1.3978 1.0501 0.9286 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10241.47603644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.72650559
PAW double counting = 11858.11215669 -11299.92604723
entropy T*S EENTRO = 0.04315640
eigenvalues EBANDS = -772.17344718
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32076641 eV
energy without entropy = -170.36392281 energy(sigma->0) = -170.33515188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2191325E-02 (-0.2122566E-03)
number of electron 136.0000029 magnetization 0.0142853
augmentation part -6.9186616 magnetization 0.0135210
Broyden mixing:
rms(total) = 0.65022E-02 rms(broyden)= 0.65016E-02
rms(prec ) = 0.11280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
2.5604 2.5604 1.2362 1.2362 0.9795 0.8216 0.6369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10245.15521026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.62730279
PAW double counting = 11834.36850177 -11276.16296047
entropy T*S EENTRO = 0.04325916
eigenvalues EBANDS = -768.61520208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32295774 eV
energy without entropy = -170.36621689 energy(sigma->0) = -170.33737746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1191452E-02 (-0.5504621E-04)
number of electron 136.0000029 magnetization 0.0077049
augmentation part -6.9181372 magnetization 0.0071134
Broyden mixing:
rms(total) = 0.49082E-02 rms(broyden)= 0.49079E-02
rms(prec ) = 0.84489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
2.7629 2.4761 1.7192 1.7192 1.0170 1.0170 0.7122 0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10246.73403490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.59283302
PAW double counting = 11841.18587156 -11282.97914083
entropy T*S EENTRO = 0.04338779
eigenvalues EBANDS = -767.07335672
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32414919 eV
energy without entropy = -170.36753698 energy(sigma->0) = -170.33861178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1843098E-02 (-0.7104619E-04)
number of electron 136.0000029 magnetization 0.0035203
augmentation part -6.9175073 magnetization 0.0031812
Broyden mixing:
rms(total) = 0.22945E-02 rms(broyden)= 0.22942E-02
rms(prec ) = 0.44673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
3.7501 2.5389 2.3052 1.4470 1.0348 1.0348 0.9575 0.6926 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10248.92869773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.56230679
PAW double counting = 11834.24226423 -11276.03233304
entropy T*S EENTRO = 0.04359260
eigenvalues EBANDS = -764.91446849
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32599229 eV
energy without entropy = -170.36958489 energy(sigma->0) = -170.34052315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1218897E-02 (-0.3057406E-04)
number of electron 136.0000029 magnetization 0.0019639
augmentation part -6.9173181 magnetization 0.0018142
Broyden mixing:
rms(total) = 0.21035E-02 rms(broyden)= 0.21032E-02
rms(prec ) = 0.30947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5904
4.0843 2.5096 2.2701 1.4173 1.4173 1.0668 1.0668 0.7706 0.6250 0.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10250.21522964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.55115152
PAW double counting = 11826.09198390 -11267.87962334
entropy T*S EENTRO = 0.04369965
eigenvalues EBANDS = -763.64284716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32721118 eV
energy without entropy = -170.37091084 energy(sigma->0) = -170.34177773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.7607343E-03 (-0.7820284E-05)
number of electron 136.0000029 magnetization 0.0002775
augmentation part -6.9174075 magnetization 0.0001786
Broyden mixing:
rms(total) = 0.11035E-02 rms(broyden)= 0.11034E-02
rms(prec ) = 0.19262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7111
4.5942 2.6639 2.6639 2.2868 1.5328 1.1190 0.9612 0.9612 0.7517 0.6241
0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10250.57938576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.55207754
PAW double counting = 11827.53079891 -11269.31779580
entropy T*S EENTRO = 0.04371118
eigenvalues EBANDS = -763.27917985
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32797192 eV
energy without entropy = -170.37168310 energy(sigma->0) = -170.34254231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.7080616E-03 (-0.1026123E-04)
number of electron 136.0000029 magnetization -0.0001052
augmentation part -6.9175108 magnetization -0.0001353
Broyden mixing:
rms(total) = 0.97836E-03 rms(broyden)= 0.97831E-03
rms(prec ) = 0.12654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
5.4775 2.9777 2.4749 2.1543 1.3636 1.2336 1.2336 1.0278 0.8501 0.7305
0.6232 0.6580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10250.93401537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.55557509
PAW double counting = 11830.65391900 -11272.44087457
entropy T*S EENTRO = 0.04371153
eigenvalues EBANDS = -762.92180242
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32867998 eV
energy without entropy = -170.37239151 energy(sigma->0) = -170.34325049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1558472E-03 (-0.1478153E-05)
number of electron 136.0000029 magnetization -0.0003647
augmentation part -6.9174764 magnetization -0.0003677
Broyden mixing:
rms(total) = 0.49929E-03 rms(broyden)= 0.49925E-03
rms(prec ) = 0.75816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7668
5.9914 3.0737 2.3427 1.9931 1.9931 1.6266 1.2161 0.9603 0.8867 0.8867
0.7174 0.6231 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10251.04647329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.55627840
PAW double counting = 11830.80342946 -11272.59068334
entropy T*S EENTRO = 0.04370788
eigenvalues EBANDS = -762.80849506
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32883583 eV
energy without entropy = -170.37254370 energy(sigma->0) = -170.34340512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1924786E-03 (-0.1595622E-05)
number of electron 136.0000029 magnetization -0.0003740
augmentation part -6.9174737 magnetization -0.0003632
Broyden mixing:
rms(total) = 0.27852E-03 rms(broyden)= 0.27850E-03
rms(prec ) = 0.40690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8606
6.8869 3.6477 2.4926 2.4926 1.9678 1.4354 1.4354 1.0156 1.0156 0.9454
0.7422 0.7005 0.6231 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10251.16456316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.55629794
PAW double counting = 11830.63213965 -11272.41966387
entropy T*S EENTRO = 0.04369901
eigenvalues EBANDS = -762.69029892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32902831 eV
energy without entropy = -170.37272731 energy(sigma->0) = -170.34359464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.7071537E-04 (-0.4180509E-06)
number of electron 136.0000029 magnetization -0.0002839
augmentation part -6.9174829 magnetization -0.0002735
Broyden mixing:
rms(total) = 0.17614E-03 rms(broyden)= 0.17613E-03
rms(prec ) = 0.25550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
7.1393 3.8740 2.4677 2.4677 1.7183 1.6299 1.6299 1.1824 0.9782 0.9782
0.8920 0.7499 0.6861 0.6229 0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10251.19121772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.55648542
PAW double counting = 11830.49061965 -11272.27822119
entropy T*S EENTRO = 0.04369971
eigenvalues EBANDS = -762.66345098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32909902 eV
energy without entropy = -170.37279873 energy(sigma->0) = -170.34366559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4507655E-04 (-0.2651037E-06)
number of electron 136.0000029 magnetization -0.0001764
augmentation part -6.9174900 magnetization -0.0001663
Broyden mixing:
rms(total) = 0.10596E-03 rms(broyden)= 0.10595E-03
rms(prec ) = 0.15817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
7.5956 4.3460 2.5285 2.5285 2.2804 1.8782 1.5305 1.5305 0.9993 0.9993
0.9202 0.8269 0.7360 0.6734 0.6223 0.6331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10251.19717619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.55648098
PAW double counting = 11830.25100724 -11272.03861581
entropy T*S EENTRO = 0.04370513
eigenvalues EBANDS = -762.65754042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32914410 eV
energy without entropy = -170.37284922 energy(sigma->0) = -170.34371247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3655195E-04 (-0.3475904E-06)
number of electron 136.0000029 magnetization -0.0001381
augmentation part -6.9174871 magnetization -0.0001312
Broyden mixing:
rms(total) = 0.54215E-04 rms(broyden)= 0.54203E-04
rms(prec ) = 0.77952E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
7.9346 4.8146 3.0060 2.4781 2.3039 1.6737 1.5918 1.5918 1.0401 1.0401
0.9259 0.9259 0.7886 0.7238 0.6591 0.6227 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6767.73816924
-Hartree energ DENC = -10251.21134898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.55626826
PAW double counting = 11830.08716311 -11271.87474351
entropy T*S EENTRO = 0.04370636
eigenvalues EBANDS = -762.64364629
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.32918065 eV
energy without entropy = -170.37288700 energy(sigma->0) = -170.34374943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------