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 2025.05.09 23:48:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
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 C 08Apr2002
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 B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.206 0.548 0.707- 9 1.50 3 1.65 7 1.87 6 1.87
2 0.416 0.521 0.644- 3 1.64 5 1.87 4 1.89 8 2.00
3 0.313 0.569 0.673- 2 1.64 1 1.65
4 0.426 0.472 0.462- 12 1.10 11 1.10 10 1.10 2 1.89
5 0.492 0.664 0.683- 15 1.10 14 1.10 13 1.10 2 1.87
6 0.178 0.366 0.727- 17 1.10 16 1.10 18 1.10 1 1.87
7 0.139 0.627 0.570- 20 1.10 19 1.10 21 1.10 1 1.87
8 0.451 0.359 0.750- 23 1.20 22 1.24 2 2.00
9 0.187 0.619 0.836- 1 1.50
10 0.495 0.447 0.435- 4 1.10
11 0.405 0.557 0.399- 4 1.10
12 0.384 0.386 0.436- 4 1.10
13 0.473 0.751 0.622- 5 1.10
14 0.562 0.639 0.662- 5 1.10
15 0.487 0.693 0.789- 5 1.10
16 0.106 0.354 0.747- 6 1.10
17 0.215 0.321 0.810- 6 1.10
18 0.194 0.310 0.635- 6 1.10
19 0.147 0.573 0.475- 7 1.10
20 0.158 0.732 0.555- 7 1.10
21 0.067 0.625 0.595- 7 1.10
22 0.529 0.321 0.737- 8 1.24
23 0.402 0.294 0.817- 8 1.20
24 0.737 0.443 0.848-
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.205930330 0.548163430 0.706951480
0.415768350 0.521042890 0.643987280
0.312841490 0.568788000 0.672997750
0.426005510 0.471996860 0.461813350
0.491964620 0.664189840 0.683150890
0.178133970 0.366429870 0.726626430
0.138660740 0.626635760 0.570135590
0.450937200 0.359040740 0.749568220
0.187499650 0.619346400 0.835806020
0.495417750 0.447145300 0.435131020
0.404713410 0.557109230 0.399401970
0.383799230 0.385721140 0.435749620
0.472979080 0.751025620 0.621698570
0.561887990 0.638916830 0.661753220
0.486971990 0.693116380 0.788722410
0.106394470 0.353642430 0.746502590
0.215001230 0.321347480 0.810380010
0.194202490 0.309530030 0.635405420
0.147458460 0.573184860 0.474812810
0.158277570 0.731500300 0.554760030
0.067209450 0.624960550 0.595443910
0.529288810 0.321094910 0.737306220
0.401690270 0.293540100 0.816979840
0.736638410 0.443436000 0.847762560
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 39
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 1 16
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 -0.00050
ROPT = -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= -0.514E-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 12.01 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 49.0000 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 = 0.64E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.50 421.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.523331 0.988952 3.726300 0.273875
Thomas-Fermi vector in A = 1.542560
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 14
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.20593033 0.54816343 0.70695148
0.41576835 0.52104289 0.64398728
0.31284149 0.56878800 0.67299775
0.42600551 0.47199686 0.46181335
0.49196462 0.66418984 0.68315089
0.17813397 0.36642987 0.72662643
0.13866074 0.62663576 0.57013559
0.45093720 0.35904074 0.74956822
0.18749965 0.61934640 0.83580602
0.49541775 0.44714530 0.43513102
0.40471341 0.55710923 0.39940197
0.38379923 0.38572114 0.43574962
0.47297908 0.75102562 0.62169857
0.56188799 0.63891683 0.66175322
0.48697199 0.69311638 0.78872241
0.10639447 0.35364243 0.74650259
0.21500123 0.32134748 0.81038001
0.19420249 0.30953003 0.63540542
0.14745846 0.57318486 0.47481281
0.15827757 0.73150030 0.55476003
0.06720945 0.62496055 0.59544391
0.52928881 0.32109491 0.73730622
0.40169027 0.29354010 0.81697984
0.73663841 0.44343600 0.84776256
position of ions in cartesian coordinates (Angst):
3.08895495 5.48163430 7.06951480
6.23652525 5.21042890 6.43987280
4.69262235 5.68788000 6.72997750
6.39008265 4.71996860 4.61813350
7.37946930 6.64189840 6.83150890
2.67200955 3.66429870 7.26626430
2.07991110 6.26635760 5.70135590
6.76405800 3.59040740 7.49568220
2.81249475 6.19346400 8.35806020
7.43126625 4.47145300 4.35131020
6.07070115 5.57109230 3.99401970
5.75698845 3.85721140 4.35749620
7.09468620 7.51025620 6.21698570
8.42831985 6.38916830 6.61753220
7.30457985 6.93116380 7.88722410
1.59591705 3.53642430 7.46502590
3.22501845 3.21347480 8.10380010
2.91303735 3.09530030 6.35405420
2.21187690 5.73184860 4.74812810
2.37416355 7.31500300 5.54760030
1.00814175 6.24960550 5.95443910
7.93933215 3.21094910 7.37306220
6.02535405 2.93540100 8.16979840
11.04957615 4.43436000 8.47762560
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 126083. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2016. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 73. kBytes
wavefun : 22800. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 49.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1443
Maximum index for augmentation-charges 1455 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2880786E+03 (-0.1254198E+04)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2507.52337394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.46961951
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = 0.00274209
eigenvalues EBANDS = -309.23521214
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.07856706 eV
energy without entropy = 288.07582497 energy(sigma->0) = 288.07765303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.3264834E+03 (-0.3157960E+03)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2507.52337394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.46961951
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05268752
eigenvalues EBANDS = -635.66316842
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.40481882 eV
energy without entropy = -38.35213131 energy(sigma->0) = -38.38725632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.8875367E+02 (-0.8837593E+02)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2507.52337394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.46961951
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05164106
eigenvalues EBANDS = -724.41788094
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.15848488 eV
energy without entropy = -127.10684382 energy(sigma->0) = -127.14127119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5512049E+01 (-0.5496152E+01)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2507.52337394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.46961951
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.04187241
eigenvalues EBANDS = -729.93969895
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.67053424 eV
energy without entropy = -132.62866183 energy(sigma->0) = -132.65657677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1668253E+00 (-0.1667595E+00)
number of electron 48.9999982 magnetization
augmentation part 1.2964357 magnetization
Broyden mixing:
rms(total) = 0.21370E+01 rms(broyden)= 0.21363E+01
rms(prec ) = 0.24994E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2507.52337394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.46961951
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.04128947
eigenvalues EBANDS = -730.10710719
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.83735955 eV
energy without entropy = -132.79607008 energy(sigma->0) = -132.82359639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.1361651E+02 (-0.3474753E+01)
number of electron 48.9999982 magnetization
augmentation part 1.0080958 magnetization
Broyden mixing:
rms(total) = 0.10547E+01 rms(broyden)= 0.10544E+01
rms(prec ) = 0.11694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
1.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2609.53197006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.67903675
PAW double counting = 2058.91851119 -2028.17163852
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -619.59961863
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.22085178 eV
energy without entropy = -119.16443288 energy(sigma->0) = -119.20204548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1804760E+01 (-0.5843880E+00)
number of electron 48.9999981 magnetization
augmentation part 0.9346976 magnetization
Broyden mixing:
rms(total) = 0.51451E+00 rms(broyden)= 0.51439E+00
rms(prec ) = 0.57242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
1.4372 1.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2660.65864399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.07709882
PAW double counting = 3307.87091540 -3277.37256646
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -569.81772290
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.41609163 eV
energy without entropy = -117.35967274 energy(sigma->0) = -117.39728534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.5861214E+00 (-0.6126758E-01)
number of electron 48.9999981 magnetization
augmentation part 0.9532600 magnetization
Broyden mixing:
rms(total) = 0.15580E+00 rms(broyden)= 0.15578E+00
rms(prec ) = 0.20012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
2.3004 1.1435 1.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2683.58636867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.73301139
PAW double counting = 3899.28991953 -3868.77589912
entropy T*S EENTRO = -0.05217627
eigenvalues EBANDS = -547.97970353
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.82997028 eV
energy without entropy = -116.77779401 energy(sigma->0) = -116.81257819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1078479E+00 (-0.5802875E-01)
number of electron 48.9999980 magnetization
augmentation part 0.9241345 magnetization
Broyden mixing:
rms(total) = 0.32852E+00 rms(broyden)= 0.32833E+00
rms(prec ) = 0.46637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
2.2852 1.1448 1.1448 0.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2703.16216714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.91795016
PAW double counting = 4194.29681067 -4163.81068060
entropy T*S EENTRO = -0.07699434
eigenvalues EBANDS = -529.42828754
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.72212241 eV
energy without entropy = -116.64512807 energy(sigma->0) = -116.69645763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.5220965E-01 (-0.3741889E-01)
number of electron 48.9999981 magnetization
augmentation part 0.9428423 magnetization
Broyden mixing:
rms(total) = 0.52674E-01 rms(broyden)= 0.52150E-01
rms(prec ) = 0.80254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
2.2047 1.3574 1.0259 1.0259 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2702.09218203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.89379181
PAW double counting = 4181.63728563 -4151.14303965
entropy T*S EENTRO = -0.05003485
eigenvalues EBANDS = -530.45698007
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66991276 eV
energy without entropy = -116.61987791 energy(sigma->0) = -116.65323448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.1877081E-02 (-0.1543683E-02)
number of electron 48.9999981 magnetization
augmentation part 0.9468203 magnetization
Broyden mixing:
rms(total) = 0.34182E-01 rms(broyden)= 0.34076E-01
rms(prec ) = 0.64982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
2.4243 2.4243 1.1043 1.1043 0.8952 0.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2705.94340712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.00577508
PAW double counting = 4161.74630044 -4131.22342552
entropy T*S EENTRO = -0.04220077
eigenvalues EBANDS = -526.75232419
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66803568 eV
energy without entropy = -116.62583491 energy(sigma->0) = -116.65396876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.2186932E-02 (-0.1448907E-02)
number of electron 48.9999981 magnetization
augmentation part 0.9448254 magnetization
Broyden mixing:
rms(total) = 0.30745E-01 rms(broyden)= 0.30739E-01
rms(prec ) = 0.49674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
2.7137 2.6019 1.2613 1.2613 0.9857 0.9857 0.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2713.15531313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.24710797
PAW double counting = 4134.67077754 -4104.12363312
entropy T*S EENTRO = -0.04290791
eigenvalues EBANDS = -519.80312650
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66584875 eV
energy without entropy = -116.62294084 energy(sigma->0) = -116.65154611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4464883E-02 (-0.7986634E-03)
number of electron 48.9999981 magnetization
augmentation part 0.9409790 magnetization
Broyden mixing:
rms(total) = 0.11861E-01 rms(broyden)= 0.11823E-01
rms(prec ) = 0.19475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.7148 2.7148 1.3098 1.3098 1.0563 0.9325 0.9325 0.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2716.40041269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.33516740
PAW double counting = 4127.23565953 -4096.68464735
entropy T*S EENTRO = -0.04991861
eigenvalues EBANDS = -516.64740831
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.67031363 eV
energy without entropy = -116.62039502 energy(sigma->0) = -116.65367409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.6215332E-02 (-0.3215405E-03)
number of electron 48.9999981 magnetization
augmentation part 0.9428302 magnetization
Broyden mixing:
rms(total) = 0.83840E-02 rms(broyden)= 0.83821E-02
rms(prec ) = 0.13525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
3.9052 2.3659 2.1889 1.2358 1.2358 0.9394 0.9712 0.9712 0.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2717.46610611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.32712983
PAW double counting = 4115.20637089 -4084.65234907
entropy T*S EENTRO = -0.04909285
eigenvalues EBANDS = -515.58372805
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.67652896 eV
energy without entropy = -116.62743611 energy(sigma->0) = -116.66016468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) :-0.2757516E-02 (-0.1386324E-03)
number of electron 48.9999981 magnetization
augmentation part 0.9424982 magnetization
Broyden mixing:
rms(total) = 0.60180E-02 rms(broyden)= 0.60145E-02
rms(prec ) = 0.89041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
5.2089 2.6468 2.3109 1.2892 0.9640 1.1239 1.1239 1.0889 1.0889 0.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2718.83823649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35658916
PAW double counting = 4114.53550342 -4083.98225987
entropy T*S EENTRO = -0.05066855
eigenvalues EBANDS = -514.24146055
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.67928648 eV
energy without entropy = -116.62861793 energy(sigma->0) = -116.66239696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.3754353E-02 (-0.7153669E-04)
number of electron 48.9999981 magnetization
augmentation part 0.9421967 magnetization
Broyden mixing:
rms(total) = 0.52585E-02 rms(broyden)= 0.52557E-02
rms(prec ) = 0.77728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7220
5.4865 2.7217 2.5181 1.6931 1.2456 1.2456 1.0165 1.0165 0.9603 0.9478
0.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2719.19567611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35386493
PAW double counting = 4117.28023524 -4086.72854593
entropy T*S EENTRO = -0.04905398
eigenvalues EBANDS = -513.88511138
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68304083 eV
energy without entropy = -116.63398685 energy(sigma->0) = -116.66668950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) :-0.3045152E-02 (-0.3522137E-04)
number of electron 48.9999981 magnetization
augmentation part 0.9415289 magnetization
Broyden mixing:
rms(total) = 0.24631E-02 rms(broyden)= 0.24576E-02
rms(prec ) = 0.33212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
6.1165 3.1236 2.3946 2.3946 1.1272 1.1272 1.2695 1.1316 1.1316 0.9606
0.9606 0.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2719.38940822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35514887
PAW double counting = 4122.27059301 -4091.71879353
entropy T*S EENTRO = -0.05027885
eigenvalues EBANDS = -513.69459366
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68608598 eV
energy without entropy = -116.63580713 energy(sigma->0) = -116.66932637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) :-0.1880180E-02 (-0.2289801E-04)
number of electron 48.9999981 magnetization
augmentation part 0.9414886 magnetization
Broyden mixing:
rms(total) = 0.26976E-02 rms(broyden)= 0.26962E-02
rms(prec ) = 0.39126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
6.8666 3.6945 2.4044 2.4044 0.0906 1.3500 1.3500 1.1519 1.1519 1.0711
1.0711 0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2719.39341538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35037501
PAW double counting = 4121.75925656 -4091.20657132
entropy T*S EENTRO = -0.05076103
eigenvalues EBANDS = -513.68809639
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68796616 eV
energy without entropy = -116.63720513 energy(sigma->0) = -116.67104582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4862973E-03 (-0.6826126E-05)
number of electron 48.9999981 magnetization
augmentation part 0.9417834 magnetization
Broyden mixing:
rms(total) = 0.13710E-02 rms(broyden)= 0.13703E-02
rms(prec ) = 0.19561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9442
7.1844 4.1854 2.4777 2.4777 0.0906 1.6197 1.6197 1.1744 1.1744 1.2805
1.0290 1.0290 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2719.34833317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34778490
PAW double counting = 4120.82823932 -4090.27508558
entropy T*S EENTRO = -0.05044524
eigenvalues EBANDS = -513.73185907
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68845246 eV
energy without entropy = -116.63800722 energy(sigma->0) = -116.67163738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.2451485E-03 (-0.2839705E-05)
number of electron 48.9999981 magnetization
augmentation part 0.9418058 magnetization
Broyden mixing:
rms(total) = 0.45963E-03 rms(broyden)= 0.45670E-03
rms(prec ) = 0.67997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9902
7.6744 4.7403 2.5999 2.5999 0.0906 1.8102 1.4801 1.4801 1.1891 1.1891
1.0403 1.0403 1.0178 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2719.33885965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34794139
PAW double counting = 4120.69091651 -4090.13794751
entropy T*S EENTRO = -0.05006535
eigenvalues EBANDS = -513.74192938
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68869761 eV
energy without entropy = -116.63863226 energy(sigma->0) = -116.67200916
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----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.7549413E-04 (-0.6367872E-06)
number of electron 48.9999981 magnetization
augmentation part 0.9417615 magnetization
Broyden mixing:
rms(total) = 0.21187E-03 rms(broyden)= 0.21179E-03
rms(prec ) = 0.29935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0386
7.8522 5.0644 2.7780 2.7780 2.1816 0.0906 1.6379 1.6379 1.1961 1.1961
1.2744 1.0348 1.0348 0.9940 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1465.79901486
-Hartree energ DENC = -2719.33956077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34802450
PAW double counting = 4120.61956242 -4090.06665702
entropy T*S EENTRO = -0.05013784
eigenvalues EBANDS = -513.74125078
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68877310 eV
energy without entropy = -116.63863526 energy(sigma->0) = -116.67206049
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----------------------------------------- Iteration 1( 22) ---------------------------------------