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 0.873 0.541 0.060- 3 2.34 19 2.35 14 2.39
2 0.877 0.258 0.410- 13 2.33 4 2.35 20 2.35
3 0.118 0.500 0.166- 8 2.31 17 2.34 1 2.34
4 0.127 0.218 0.308- 2 2.35 18 2.36 7 2.40
5 0.874 0.333 0.075- 10 2.33 23 2.38 7 2.38 14 2.41
6 0.872 0.434 0.465- 24 2.38 8 2.38 13 2.39 9 2.42
7 0.123 0.326 0.205- 21 2.38 5 2.38 4 2.40 8 2.41
8 0.119 0.426 0.333- 3 2.31 6 2.38 22 2.39 7 2.41
9 0.878 0.548 0.550- 27 2.36 11 2.36 6 2.42
10 0.871 0.255 0.914- 5 2.33 28 2.35 12 2.36
11 0.126 0.507 0.655- 9 2.36 16 2.37 25 2.41
12 0.122 0.214 0.811- 26 2.35 10 2.36 15 2.39
13 0.875 0.330 0.581- 2 2.33 31 2.37 15 2.37 6 2.39
14 0.876 0.435 0.951- 32 2.39 16 2.39 1 2.39 5 2.41
15 0.125 0.322 0.709- 13 2.37 29 2.38 16 2.38 12 2.39
16 0.125 0.427 0.819- 30 2.37 11 2.37 15 2.38 14 2.39
17 0.373 0.535 0.065- 19 2.34 3 2.34 30 2.37
18 0.376 0.258 0.412- 29 2.34 20 2.36 4 2.36
19 0.627 0.500 0.166- 24 2.31 17 2.34 1 2.35
20 0.626 0.219 0.307- 2 2.35 18 2.36 23 2.40
21 0.373 0.333 0.076- 26 2.32 23 2.38 7 2.38 30 2.41
22 0.372 0.438 0.460- 8 2.39 24 2.39 29 2.44 25 2.62
23 0.624 0.326 0.204- 21 2.38 5 2.38 20 2.40 24 2.41
24 0.625 0.427 0.333- 19 2.31 6 2.38 22 2.39 23 2.41
25 0.376 0.559 0.559- 11 2.41 27 2.44 22 2.62
26 0.371 0.254 0.916- 21 2.32 12 2.35 28 2.36
27 0.629 0.506 0.655- 9 2.36 32 2.38 25 2.44
28 0.621 0.214 0.812- 10 2.35 26 2.36 31 2.39
29 0.375 0.333 0.580- 18 2.34 15 2.38 31 2.38 22 2.44
30 0.375 0.433 0.948- 17 2.37 16 2.37 32 2.37 21 2.41
31 0.625 0.322 0.709- 13 2.37 29 2.38 32 2.38 28 2.39
32 0.626 0.427 0.820- 30 2.37 27 2.38 31 2.38 14 2.39
33 0.358 0.692 0.551- 34 1.03
34 0.380 0.686 0.457- 33 1.03
35 0.375 0.864 0.506-
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)
0.872598620 0.540906960 0.060475740
0.876586470 0.257931760 0.410479720
0.117696400 0.500174220 0.166493000
0.126809370 0.218340170 0.307516750
0.873718250 0.332939820 0.074731310
0.872151590 0.433892040 0.465164020
0.123227260 0.326347760 0.204804170
0.119307850 0.426468690 0.332713860
0.877501760 0.547860390 0.550029170
0.871314730 0.254545730 0.913925950
0.126489140 0.507047580 0.655215440
0.122239460 0.214454110 0.811197070
0.875194440 0.330244180 0.580781700
0.875961430 0.435121410 0.951234970
0.125300880 0.322177160 0.708697410
0.125213920 0.426832080 0.819008160
0.372670880 0.534634390 0.065412510
0.376405920 0.258139550 0.412156530
0.627163280 0.500091100 0.166395870
0.626035670 0.218597400 0.307352320
0.373413490 0.332693350 0.075783000
0.372271270 0.437821680 0.459999670
0.623883390 0.326466050 0.204496270
0.625396960 0.426575470 0.332808230
0.375707910 0.559427400 0.559018730
0.371312590 0.254017790 0.916034060
0.629288640 0.506455470 0.654733310
0.620998540 0.214184770 0.811567460
0.375200120 0.332810400 0.579999960
0.375393300 0.432970590 0.947553870
0.625364930 0.321910770 0.708823450
0.626379750 0.426533680 0.819607900
0.358012290 0.692213290 0.550730630
0.380469860 0.685529390 0.457343200
0.374968610 0.863871860 0.506332570
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)
0.87259862 0.54090696 0.06047574
0.87658647 0.25793176 0.41047972
0.11769640 0.50017422 0.16649300
0.12680937 0.21834017 0.30751675
0.87371825 0.33293982 0.07473131
0.87215159 0.43389204 0.46516402
0.12322726 0.32634776 0.20480417
0.11930785 0.42646869 0.33271386
0.87750176 0.54786039 0.55002917
0.87131473 0.25454573 0.91392595
0.12648914 0.50704758 0.65521544
0.12223946 0.21445411 0.81119707
0.87519444 0.33024418 0.58078170
0.87596143 0.43512141 0.95123497
0.12530088 0.32217716 0.70869741
0.12521392 0.42683208 0.81900816
0.37267088 0.53463439 0.06541251
0.37640592 0.25813955 0.41215653
0.62716328 0.50009110 0.16639587
0.62603567 0.21859740 0.30735232
0.37341349 0.33269335 0.07578300
0.37227127 0.43782168 0.45999967
0.62388339 0.32646605 0.20449627
0.62539696 0.42657547 0.33280823
0.37570791 0.55942740 0.55901873
0.37131259 0.25401779 0.91603406
0.62928864 0.50645547 0.65473331
0.62099854 0.21418477 0.81156746
0.37520012 0.33281040 0.57999996
0.37539330 0.43297059 0.94755387
0.62536493 0.32191077 0.70882345
0.62637975 0.42653368 0.81960790
0.35801229 0.69221329 0.55073063
0.38046986 0.68552939 0.45734320
0.37496861 0.86387186 0.50633257
position of ions in cartesian coordinates (Angst):
6.68681048 10.63590765 0.65539132
6.71736978 5.07173799 4.44847545
0.90191928 9.83497571 1.80432793
0.97175288 4.29324460 3.33263897
6.69539032 6.54662897 0.80988264
6.68338485 8.53166257 5.04110343
0.94430282 6.41700864 2.21951604
0.91426799 8.38569650 3.60570661
6.72438374 10.77263363 5.96080912
6.67697191 5.00515814 9.90445314
0.96929893 9.97012727 7.10074008
0.93673321 4.21683261 8.79115356
6.70670251 6.49362434 6.29408229
6.71258003 8.55583580 10.30878069
0.96019317 6.33500171 7.68033809
0.95952679 8.39284187 8.87580437
2.85581422 10.51256947 0.70889238
2.88443621 5.07582379 4.46664748
4.80601493 9.83334131 1.80327531
4.79737394 4.29830254 3.33085700
2.86150492 6.54178261 0.82128007
2.85275197 8.60893148 4.98513602
4.78088081 6.41933459 2.21617925
4.79247944 8.38779612 3.60672932
2.87908729 11.00007691 6.05823132
2.84540551 4.99477721 9.92729928
4.82230178 9.95848455 7.09551511
4.75877391 4.21153655 8.79516757
2.87519604 6.54408418 6.28561037
2.87667640 8.51354401 10.26888765
4.79223400 6.32976366 7.68170402
4.80001066 8.38697440 8.88230391
2.74348398 13.61105914 5.96841103
2.91557858 13.47963295 4.95634717
2.87342196 16.98639877 5.48725771
--------------------------------------------------------------------------------------------------------
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 186678. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. 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 1363
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 : 1408
total energy-change (2. order) : 0.5969739E+03 (-0.3870729E+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 = 6898.09352887
-Hartree energ DENC = -10233.05836544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.56392633
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00168550
eigenvalues EBANDS = -134.75203287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.97390903 eV
energy without entropy = 596.97559453 energy(sigma->0) = 596.97447086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6919329E+03 (-0.6706728E+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 = 6898.09352887
-Hartree energ DENC = -10233.05836544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.56392633
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.03860844
eigenvalues EBANDS = -826.72527603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.95904019 eV
energy without entropy = -94.99764863 energy(sigma->0) = -94.97190967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7456965E+02 (-0.7228350E+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 = 6898.09352887
-Hartree energ DENC = -10233.05836544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.56392633
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.03117097
eigenvalues EBANDS = -901.28748964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.52869127 eV
energy without entropy = -169.55986224 energy(sigma->0) = -169.53908159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3072831E+01 (-0.3042760E+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 = 6898.09352887
-Hartree energ DENC = -10233.05836544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.56392633
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02395356
eigenvalues EBANDS = -904.35310290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.60152194 eV
energy without entropy = -172.62547550 energy(sigma->0) = -172.60950646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1445802E+00 (-0.1444535E+00)
number of electron 135.9999972 magnetization 0.1799458
augmentation part -6.9492340 magnetization -0.4097384
Broyden mixing:
rms(total) = 0.20041E+01 rms(broyden)= 0.20033E+01
rms(prec ) = 0.21494E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10233.05836544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.56392633
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02381442
eigenvalues EBANDS = -904.49754401
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.74610219 eV
energy without entropy = -172.76991661 energy(sigma->0) = -172.75404033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4495238E+01 (-0.2814196E+01)
number of electron 135.9999962 magnetization 0.2260735
augmentation part -7.5956010 magnetization -0.6608362
Broyden mixing:
rms(total) = 0.20971E+01 rms(broyden)= 0.20934E+01
rms(prec ) = 0.24155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10311.78947218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.04193213
PAW double counting = 5885.53442731 -5325.97167001
entropy T*S EENTRO = -0.01228069
eigenvalues EBANDS = -825.15125286
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.25086399 eV
energy without entropy = -168.23858330 energy(sigma->0) = -168.24677043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.7553697E+00 (-0.8832529E+01)
number of electron 135.9999975 magnetization 0.4262037
augmentation part -6.8787142 magnetization -0.5528232
Broyden mixing:
rms(total) = 0.10950E+01 rms(broyden)= 0.10895E+01
rms(prec ) = 0.12177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
2.0820 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10316.38068204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.19193969
PAW double counting = 6769.04590457 -6209.45666588
entropy T*S EENTRO = 0.06693840
eigenvalues EBANDS = -820.76036623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.49549430 eV
energy without entropy = -167.56243271 energy(sigma->0) = -167.51780710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6565476E+01 (-0.4516227E+00)
number of electron 135.9999976 magnetization 0.5191136
augmentation part -6.8376357 magnetization -0.4676459
Broyden mixing:
rms(total) = 0.61356E+00 rms(broyden)= 0.61321E+00
rms(prec ) = 0.71298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0027
2.1156 0.5459 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10359.65142455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.48147600
PAW double counting = 10484.77789968 -9926.01927330
entropy T*S EENTRO = 0.05562345
eigenvalues EBANDS = -778.79268397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.93001813 eV
energy without entropy = -160.98564158 energy(sigma->0) = -160.94855928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4186389E+01 (-0.2206653E+00)
number of electron 135.9999976 magnetization 0.5943620
augmentation part -6.8921836 magnetization -0.3803511
Broyden mixing:
rms(total) = 0.31093E+00 rms(broyden)= 0.31080E+00
rms(prec ) = 0.39590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
2.3485 0.3329 0.8290 0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10370.90860428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.78495500
PAW double counting = 11433.32670574 -10874.93839133
entropy T*S EENTRO = 0.05797273
eigenvalues EBANDS = -768.05045203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.11640760 eV
energy without entropy = -165.17438033 energy(sigma->0) = -165.13573185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1104400E+01 (-0.1016432E+00)
number of electron 135.9999974 magnetization 0.6002686
augmentation part -6.9880456 magnetization -0.3489323
Broyden mixing:
rms(total) = 0.19046E+00 rms(broyden)= 0.18820E+00
rms(prec ) = 0.20502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
2.3333 0.8308 0.8308 0.3342 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10373.61238927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.65640560
PAW double counting = 11741.86967204 -11183.43043867
entropy T*S EENTRO = 0.02353177
eigenvalues EBANDS = -765.59609436
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.22080753 eV
energy without entropy = -166.24433930 energy(sigma->0) = -166.22865145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1326928E-01 (-0.1665254E-01)
number of electron 135.9999974 magnetization 0.6018726
augmentation part -7.0022322 magnetization -0.3466696
Broyden mixing:
rms(total) = 0.19123E+00 rms(broyden)= 0.19106E+00
rms(prec ) = 0.20712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8119
2.2851 0.8239 0.8239 0.3334 0.3026 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10373.29587451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.67374458
PAW double counting = 11729.45980254 -11171.00747351
entropy T*S EENTRO = 0.02435477
eigenvalues EBANDS = -765.92245808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.23407680 eV
energy without entropy = -166.25843158 energy(sigma->0) = -166.24219506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3112247E-02 (-0.7956534E-03)
number of electron 135.9999974 magnetization 0.7082401
augmentation part -7.0001212 magnetization -0.2359948
Broyden mixing:
rms(total) = 0.17686E+00 rms(broyden)= 0.17686E+00
rms(prec ) = 0.19330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
2.2639 1.4790 1.4790 0.8363 0.8363 0.3328 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10372.40781389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.74668174
PAW double counting = 11631.83324506 -11073.36168644
entropy T*S EENTRO = 0.02445471
eigenvalues EBANDS = -766.76002333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.23718905 eV
energy without entropy = -166.26164377 energy(sigma->0) = -166.24534062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.6328295E-01 (-0.3534592E-01)
number of electron 135.9999972 magnetization 0.7358365
augmentation part -7.0012723 magnetization -0.0231409
Broyden mixing:
rms(total) = 0.14260E+00 rms(broyden)= 0.14208E+00
rms(prec ) = 0.14863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.3791 1.7078 1.7078 0.8056 0.8056 0.3327 0.5446 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10366.26403773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.86558517
PAW double counting = 10901.33735169 -10342.65893388
entropy T*S EENTRO = 0.02083265
eigenvalues EBANDS = -772.92485022
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.17390610 eV
energy without entropy = -166.19473875 energy(sigma->0) = -166.18085032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4285516E+00 (-0.6355751E-02)
number of electron 135.9999972 magnetization 0.7268277
augmentation part -6.9979053 magnetization 0.1073550
Broyden mixing:
rms(total) = 0.15601E+00 rms(broyden)= 0.15570E+00
rms(prec ) = 0.16079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0396
2.3944 1.7230 1.7230 0.8229 0.8229 0.3327 0.5824 0.5824 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10365.94495396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20522943
PAW double counting = 10923.34131631 -10364.64159638
entropy T*S EENTRO = 0.03325730
eigenvalues EBANDS = -773.36656807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.60245767 eV
energy without entropy = -166.63571497 energy(sigma->0) = -166.61354344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.3815868E-03 (-0.8036239E-03)
number of electron 135.9999972 magnetization 0.7521318
augmentation part -6.9993107 magnetization 0.1816911
Broyden mixing:
rms(total) = 0.14241E+00 rms(broyden)= 0.14233E+00
rms(prec ) = 0.14669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
1.5528 2.3785 1.7435 1.7435 0.3328 0.7628 0.7628 0.7509 0.7509 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10366.41510069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.18453961
PAW double counting = 10986.80243555 -10428.11247765
entropy T*S EENTRO = 0.03525615
eigenvalues EBANDS = -772.90896640
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.60207608 eV
energy without entropy = -166.63733223 energy(sigma->0) = -166.61382813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.4664738E-01 (-0.1627876E-02)
number of electron 135.9999972 magnetization 0.8267641
augmentation part -6.9957984 magnetization 0.1112357
Broyden mixing:
rms(total) = 0.15401E+00 rms(broyden)= 0.15389E+00
rms(prec ) = 0.15899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.2618 2.3556 1.6710 1.6710 0.8943 0.8943 0.3327 0.7930 0.7930 0.5663
0.5663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10366.05651257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16746727
PAW double counting = 10925.65459679 -10366.96195499
entropy T*S EENTRO = 0.02903144
eigenvalues EBANDS = -773.23443866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.55542870 eV
energy without entropy = -166.58446014 energy(sigma->0) = -166.56510585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1306833E-01 (-0.6818269E-02)
number of electron 135.9999972 magnetization 0.8303487
augmentation part -6.9978490 magnetization -0.2199580
Broyden mixing:
rms(total) = 0.14402E+00 rms(broyden)= 0.14288E+00
rms(prec ) = 0.14791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.9121 2.3249 1.6331 1.6331 1.2036 1.2036 0.3328 0.7061 0.7061 0.7104
0.7104 0.5350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10366.07070933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.18293302
PAW double counting = 10931.41356220 -10372.72707494
entropy T*S EENTRO = 0.02551812
eigenvalues EBANDS = -773.20817662
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.56849703 eV
energy without entropy = -166.59401515 energy(sigma->0) = -166.57700307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1379980E+00 (-0.2773351E-02)
number of electron 135.9999972 magnetization 0.8736749
augmentation part -6.9969889 magnetization -0.0476672
Broyden mixing:
rms(total) = 0.10020E+00 rms(broyden)= 0.10016E+00
rms(prec ) = 0.10481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
1.8450 2.2482 1.4869 1.4869 1.6648 1.6648 0.3328 0.7919 0.7919 0.7748
0.7748 0.5892 0.5892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10367.41232294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.24898963
PAW double counting = 11140.25175938 -10581.57646205
entropy T*S EENTRO = 0.02591165
eigenvalues EBANDS = -771.92770796
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.70649499 eV
energy without entropy = -166.73240664 energy(sigma->0) = -166.71513221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1208972E+00 (-0.2685065E-02)
number of electron 135.9999972 magnetization 0.9238146
augmentation part -7.0022385 magnetization 0.0402268
Broyden mixing:
rms(total) = 0.48467E-01 rms(broyden)= 0.48420E-01
rms(prec ) = 0.51470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
1.8834 2.3693 2.3693 1.6337 1.6337 1.2066 0.8751 0.8751 0.3328 0.6844
0.6844 0.5563 0.6874 0.6874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10368.75814902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.28077359
PAW double counting = 11371.96162662 -10813.29387106
entropy T*S EENTRO = 0.02973822
eigenvalues EBANDS = -770.66727988
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.82739215 eV
energy without entropy = -166.85713038 energy(sigma->0) = -166.83730489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2027680E-01 (-0.1537568E-02)
number of electron 135.9999972 magnetization 0.9407329
augmentation part -7.0082654 magnetization -0.0532260
Broyden mixing:
rms(total) = 0.16841E-01 rms(broyden)= 0.16026E-01
rms(prec ) = 0.18265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
1.8830 2.3790 2.3790 1.6576 1.6576 1.2418 0.8825 0.8825 0.3328 0.6561
0.6561 0.7919 0.7919 0.5766 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 6898.09352887
-Hartree energ DENC = -10369.24506438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.27132887
PAW double counting = 11465.44042365 -10906.77597947
entropy T*S EENTRO = 0.03029209
eigenvalues EBANDS = -770.20732855
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.84766896 eV
energy without entropy = -166.87796105 energy(sigma->0) = -166.85776632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------