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 23:48:33
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 0.214 0.548 0.709- 9 1.50 3 1.67 6 1.87 7 1.87
2 0.425 0.523 0.643- 3 1.64 4 1.87 5 1.89 8 2.20
3 0.322 0.568 0.676- 2 1.64 1 1.67
4 0.433 0.465 0.466- 12 1.10 10 1.10 11 1.10 2 1.87
5 0.500 0.669 0.681- 14 1.10 15 1.10 13 1.10 2 1.89
6 0.187 0.366 0.728- 17 1.10 16 1.10 18 1.10 1 1.87
7 0.148 0.628 0.571- 20 1.10 19 1.10 21 1.10 1 1.87
8 0.475 0.374 0.787- 22 1.27 24 1.29 23 1.32 2 2.20
9 0.195 0.619 0.838- 1 1.50
10 0.502 0.439 0.441- 4 1.10
11 0.410 0.545 0.398- 4 1.10
12 0.391 0.376 0.448- 4 1.10
13 0.482 0.752 0.614- 5 1.10
14 0.570 0.641 0.663- 5 1.10
15 0.493 0.701 0.785- 5 1.10
16 0.116 0.353 0.752- 6 1.10
17 0.226 0.321 0.809- 6 1.10
18 0.201 0.310 0.635- 6 1.10
19 0.159 0.576 0.475- 7 1.10
20 0.167 0.733 0.558- 7 1.10
21 0.076 0.624 0.594- 7 1.10
22 0.538 0.350 0.706- 8 1.27
23 0.408 0.289 0.772- 8 1.32
24 0.528 0.428 0.873- 8 1.29
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)
0.213916960 0.548068420 0.709060540
0.424894940 0.522799720 0.642557510
0.322317060 0.568225860 0.675935730
0.432768670 0.464535640 0.465548290
0.500420840 0.668938300 0.680928480
0.187251270 0.366245130 0.727765350
0.148131150 0.627681650 0.571168600
0.474830360 0.374452950 0.786919530
0.195419590 0.619290480 0.837678100
0.502018240 0.438713730 0.441052480
0.410373120 0.544997610 0.397712740
0.391071550 0.376078850 0.448046420
0.482348010 0.752459990 0.614170380
0.570078240 0.640866880 0.663496770
0.492655710 0.701407970 0.785087870
0.116130290 0.353073180 0.751551560
0.226466100 0.320999580 0.808922850
0.201275480 0.310446650 0.635145360
0.158911430 0.576053350 0.475281600
0.166731380 0.733314220 0.558424550
0.076380800 0.623755880 0.594116110
0.537660220 0.350383430 0.706041670
0.408131330 0.288963560 0.772487070
0.528138460 0.427799870 0.872784470
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)
0.21391696 0.54806842 0.70906054
0.42489494 0.52279972 0.64255751
0.32231706 0.56822586 0.67593573
0.43276867 0.46453564 0.46554829
0.50042084 0.66893830 0.68092848
0.18725127 0.36624513 0.72776535
0.14813115 0.62768165 0.57116860
0.47483036 0.37445295 0.78691953
0.19541959 0.61929048 0.83767810
0.50201824 0.43871373 0.44105248
0.41037312 0.54499761 0.39771274
0.39107155 0.37607885 0.44804642
0.48234801 0.75245999 0.61417038
0.57007824 0.64086688 0.66349677
0.49265571 0.70140797 0.78508787
0.11613029 0.35307318 0.75155156
0.22646610 0.32099958 0.80892285
0.20127548 0.31044665 0.63514536
0.15891143 0.57605335 0.47528160
0.16673138 0.73331422 0.55842455
0.07638080 0.62375588 0.59411611
0.53766022 0.35038343 0.70604167
0.40813133 0.28896356 0.77248707
0.52813846 0.42779987 0.87278447
position of ions in cartesian coordinates (Angst):
3.20875440 5.48068420 7.09060540
6.37342410 5.22799720 6.42557510
4.83475590 5.68225860 6.75935730
6.49153005 4.64535640 4.65548290
7.50631260 6.68938300 6.80928480
2.80876905 3.66245130 7.27765350
2.22196725 6.27681650 5.71168600
7.12245540 3.74452950 7.86919530
2.93129385 6.19290480 8.37678100
7.53027360 4.38713730 4.41052480
6.15559680 5.44997610 3.97712740
5.86607325 3.76078850 4.48046420
7.23522015 7.52459990 6.14170380
8.55117360 6.40866880 6.63496770
7.38983565 7.01407970 7.85087870
1.74195435 3.53073180 7.51551560
3.39699150 3.20999580 8.08922850
3.01913220 3.10446650 6.35145360
2.38367145 5.76053350 4.75281600
2.50097070 7.33314220 5.58424550
1.14571200 6.23755880 5.94116110
8.06490330 3.50383430 7.06041670
6.12196995 2.88963560 7.72487070
7.92207690 4.27799870 8.72784470
--------------------------------------------------------------------------------------------------------
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 126079. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2012. 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 1426
Maximum index for augmentation-charges 1434 (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) : 0.2905248E+03 (-0.1257437E+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 = 1524.03937909
-Hartree energ DENC = -2564.48573643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.95804709
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.01086306
eigenvalues EBANDS = -308.54183446
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.52476892 eV
energy without entropy = 290.53563198 energy(sigma->0) = 290.52838994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3389081E+03 (-0.3304249E+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 = 1524.03937909
-Hartree energ DENC = -2564.48573643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.95804709
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.02704565
eigenvalues EBANDS = -647.43377344
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.38335266 eV
energy without entropy = -48.35630701 energy(sigma->0) = -48.37433744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.8160663E+02 (-0.8122932E+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 = 1524.03937909
-Hartree energ DENC = -2564.48573643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.95804709
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05168748
eigenvalues EBANDS = -729.01576155
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.98998259 eV
energy without entropy = -129.93829512 energy(sigma->0) = -129.97275343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4853567E+01 (-0.4835795E+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 = 1524.03937909
-Hartree energ DENC = -2564.48573643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.95804709
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05640433
eigenvalues EBANDS = -733.86461172
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.84354962 eV
energy without entropy = -134.78714529 energy(sigma->0) = -134.82474817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1475620E+00 (-0.1474931E+00)
number of electron 48.9999998 magnetization
augmentation part 1.3162708 magnetization
Broyden mixing:
rms(total) = 0.20943E+01 rms(broyden)= 0.20937E+01
rms(prec ) = 0.24586E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2564.48573643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.95804709
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05641762
eigenvalues EBANDS = -734.01216045
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.99111164 eV
energy without entropy = -134.93469402 energy(sigma->0) = -134.97230577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1348423E+02 (-0.3515986E+01)
number of electron 48.9999996 magnetization
augmentation part 1.0032053 magnetization
Broyden mixing:
rms(total) = 0.10272E+01 rms(broyden)= 0.10269E+01
rms(prec ) = 0.11389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
1.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2663.83186226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.11957734
PAW double counting = 2025.28954435 -1994.49024456
entropy T*S EENTRO = -0.05641487
eigenvalues EBANDS = -626.31909691
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.50688628 eV
energy without entropy = -121.45047140 energy(sigma->0) = -121.48808132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1704931E+01 (-0.5444976E+00)
number of electron 48.9999996 magnetization
augmentation part 0.9423438 magnetization
Broyden mixing:
rms(total) = 0.50802E+00 rms(broyden)= 0.50791E+00
rms(prec ) = 0.56453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
1.2916 1.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2709.33471397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.26821335
PAW double counting = 3176.77746317 -3146.17561777
entropy T*S EENTRO = -0.05639982
eigenvalues EBANDS = -582.06251075
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.80195517 eV
energy without entropy = -119.74555534 energy(sigma->0) = -119.78315523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) : 0.5368030E+00 (-0.5744450E-01)
number of electron 48.9999996 magnetization
augmentation part 0.9551001 magnetization
Broyden mixing:
rms(total) = 0.17300E+00 rms(broyden)= 0.17298E+00
rms(prec ) = 0.21493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.2538 1.1427 1.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2732.60882494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.96230708
PAW double counting = 3746.05181672 -3715.45722791
entropy T*S EENTRO = -0.05639257
eigenvalues EBANDS = -559.93844114
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.26515214 eV
energy without entropy = -119.20875956 energy(sigma->0) = -119.24635461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) : 0.1559859E+00 (-0.2219819E-01)
number of electron 48.9999996 magnetization
augmentation part 0.9447746 magnetization
Broyden mixing:
rms(total) = 0.52770E-01 rms(broyden)= 0.52737E-01
rms(prec ) = 0.85753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
2.1744 1.4033 0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2751.94702210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.15810045
PAW double counting = 4029.90396502 -3999.34204782
entropy T*S EENTRO = -0.05638380
eigenvalues EBANDS = -541.60738861
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.10916624 eV
energy without entropy = -119.05278244 energy(sigma->0) = -119.09037164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) : 0.1205245E-01 (-0.1642281E-02)
number of electron 48.9999996 magnetization
augmentation part 0.9459692 magnetization
Broyden mixing:
rms(total) = 0.34569E-01 rms(broyden)= 0.34566E-01
rms(prec ) = 0.64244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6255
2.4323 2.4323 1.0576 1.0576 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2755.36612869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.24285994
PAW double counting = 4008.69316183 -3978.10686051
entropy T*S EENTRO = -0.05638245
eigenvalues EBANDS = -538.28537453
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.09711379 eV
energy without entropy = -119.04073134 energy(sigma->0) = -119.07831964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) : 0.1040858E-01 (-0.4468491E-02)
number of electron 48.9999996 magnetization
augmentation part 0.9501252 magnetization
Broyden mixing:
rms(total) = 0.31796E-01 rms(broyden)= 0.31783E-01
rms(prec ) = 0.43954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.5177 2.5177 1.0902 1.0902 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2765.14470943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.52769580
PAW double counting = 3963.96283885 -3933.33814803
entropy T*S EENTRO = -0.05638017
eigenvalues EBANDS = -528.81961285
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.08670522 eV
energy without entropy = -119.03032504 energy(sigma->0) = -119.06791183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.5527319E-03 (-0.9335696E-03)
number of electron 48.9999996 magnetization
augmentation part 0.9461412 magnetization
Broyden mixing:
rms(total) = 0.13182E-01 rms(broyden)= 0.13176E-01
rms(prec ) = 0.25549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
2.9942 2.4501 1.3182 1.3182 0.9246 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2766.87814778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.57651734
PAW double counting = 3963.64355372 -3933.02588758
entropy T*S EENTRO = -0.05638038
eigenvalues EBANDS = -527.12852389
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.08725795 eV
energy without entropy = -119.03087756 energy(sigma->0) = -119.06846449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5934576E-02 (-0.8876710E-03)
number of electron 48.9999996 magnetization
augmentation part 0.9454427 magnetization
Broyden mixing:
rms(total) = 0.12049E-01 rms(broyden)= 0.12042E-01
rms(prec ) = 0.18125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
3.7318 2.4200 1.6876 1.0555 1.0555 1.1149 1.1149 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2769.92789263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.63492629
PAW double counting = 3963.71397260 -3933.09140184
entropy T*S EENTRO = -0.05638275
eigenvalues EBANDS = -524.14802483
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.09319253 eV
energy without entropy = -119.03680978 energy(sigma->0) = -119.07439828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4049861E-02 (-0.2717406E-03)
number of electron 48.9999996 magnetization
augmentation part 0.9453497 magnetization
Broyden mixing:
rms(total) = 0.45270E-02 rms(broyden)= 0.45262E-02
rms(prec ) = 0.89389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7599
4.7451 2.3944 2.3239 1.0875 1.0875 1.1152 1.1152 1.0935 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2771.59470111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.65264124
PAW double counting = 3958.06112992 -3927.43826372
entropy T*S EENTRO = -0.05638465
eigenvalues EBANDS = -522.50327469
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.09724239 eV
energy without entropy = -119.04085774 energy(sigma->0) = -119.07844750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.5971072E-02 (-0.9808396E-04)
number of electron 48.9999996 magnetization
augmentation part 0.9457605 magnetization
Broyden mixing:
rms(total) = 0.35206E-02 rms(broyden)= 0.35187E-02
rms(prec ) = 0.56760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
5.7783 2.7733 2.3861 1.6018 1.0709 1.0709 1.0753 1.0753 1.0175 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2772.44960340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.64828648
PAW double counting = 3958.45422811 -3927.83241385
entropy T*S EENTRO = -0.05638369
eigenvalues EBANDS = -521.64893774
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.10321346 eV
energy without entropy = -119.04682977 energy(sigma->0) = -119.08441889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3664557E-02 (-0.3222316E-04)
number of electron 48.9999996 magnetization
augmentation part 0.9458171 magnetization
Broyden mixing:
rms(total) = 0.16480E-02 rms(broyden)= 0.16479E-02
rms(prec ) = 0.31247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
6.5007 3.4348 2.5126 2.1666 1.4054 1.0857 1.0857 1.0741 1.0741 0.9556
0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2772.60655998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.63969023
PAW double counting = 3960.38960437 -3929.76788308
entropy T*S EENTRO = -0.05638159
eigenvalues EBANDS = -521.48695859
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.10687801 eV
energy without entropy = -119.05049643 energy(sigma->0) = -119.08808415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.2999831E-02 (-0.5007577E-04)
number of electron 48.9999996 magnetization
augmentation part 0.9454552 magnetization
Broyden mixing:
rms(total) = 0.22808E-02 rms(broyden)= 0.22800E-02
rms(prec ) = 0.27593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0112
6.7134 3.8180 2.4029 2.4029 1.5080 1.0945 1.0945 1.1820 1.0601 1.0601
0.9251 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2772.67634384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.63554816
PAW double counting = 3962.72700346 -3932.10507829
entropy T*S EENTRO = -0.05637863
eigenvalues EBANDS = -521.41623933
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.10987784 eV
energy without entropy = -119.05349922 energy(sigma->0) = -119.09108497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.5551736E-03 (-0.7993508E-05)
number of electron 48.9999996 magnetization
augmentation part 0.9455617 magnetization
Broyden mixing:
rms(total) = 0.56113E-03 rms(broyden)= 0.56062E-03
rms(prec ) = 0.91511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0810
7.2780 4.2975 2.5584 2.5584 1.7863 1.5099 1.1006 1.1006 1.0601 1.0601
0.9405 0.9405 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2772.68417540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.63339243
PAW double counting = 3961.17755713 -3930.55530307
entropy T*S EENTRO = -0.05637785
eigenvalues EBANDS = -521.40713689
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.11043302 eV
energy without entropy = -119.05405517 energy(sigma->0) = -119.09164040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) :-0.3399257E-03 (-0.4580451E-05)
number of electron 48.9999996 magnetization
augmentation part 0.9456848 magnetization
Broyden mixing:
rms(total) = 0.83796E-03 rms(broyden)= 0.83745E-03
rms(prec ) = 0.10000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1000
7.5339 4.8728 2.7883 2.4465 1.9610 1.1048 1.1048 1.3790 1.3790 1.0573
1.0573 0.9642 0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2772.68774253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.63311924
PAW double counting = 3960.48662950 -3929.86423625
entropy T*S EENTRO = -0.05637734
eigenvalues EBANDS = -521.40377619
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.11077294 eV
energy without entropy = -119.05439560 energy(sigma->0) = -119.09198050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9184121E-04 (-0.5923277E-06)
number of electron 48.9999996 magnetization
augmentation part 0.9456334 magnetization
Broyden mixing:
rms(total) = 0.28146E-03 rms(broyden)= 0.28138E-03
rms(prec ) = 0.38898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1327
7.8267 5.2216 3.0120 2.4270 2.2927 1.5347 1.5347 1.1081 1.1081 1.0595
1.0595 1.0406 1.0406 0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2772.70052886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.63391276
PAW double counting = 3960.93349811 -3930.31123368
entropy T*S EENTRO = -0.05637724
eigenvalues EBANDS = -521.39174651
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.11086479 eV
energy without entropy = -119.05448755 energy(sigma->0) = -119.09207237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6293110E-04 (-0.6468292E-06)
number of electron 48.9999996 magnetization
augmentation part 0.9456109 magnetization
Broyden mixing:
rms(total) = 0.18190E-03 rms(broyden)= 0.18171E-03
rms(prec ) = 0.24267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1330
7.9690 5.5652 3.2293 2.3680 2.3680 1.1106 1.1106 1.6319 1.4239 1.4239
1.0670 1.0670 1.1034 0.8824 0.8824 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2772.69880731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.63357818
PAW double counting = 3961.00384297 -3930.38163417
entropy T*S EENTRO = -0.05637722
eigenvalues EBANDS = -521.39314080
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.11092772 eV
energy without entropy = -119.05455050 energy(sigma->0) = -119.09213531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.1973934E-04 (-0.1116795E-06)
number of electron 48.9999996 magnetization
augmentation part 0.9456075 magnetization
Broyden mixing:
rms(total) = 0.77989E-04 rms(broyden)= 0.77958E-04
rms(prec ) = 0.11851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1796
8.0841 5.9326 3.5715 2.8012 2.2050 2.2050 1.1108 1.1108 1.4387 1.3456
1.3456 1.0731 1.0731 1.0712 0.9575 0.8636 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2772.70747004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.63378698
PAW double counting = 3960.94847849 -3930.32629964
entropy T*S EENTRO = -0.05637722
eigenvalues EBANDS = -521.38467666
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.11094746 eV
energy without entropy = -119.05457024 energy(sigma->0) = -119.09215505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 267
total energy-change (2. order) :-0.1218110E-04 (-0.1344951E-06)
number of electron 48.9999996 magnetization
augmentation part 0.9456104 magnetization
Broyden mixing:
rms(total) = 0.37355E-04 rms(broyden)= 0.37296E-04
rms(prec ) = 0.57667E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1920
8.2783 5.9980 4.1021 2.7691 2.2586 2.2586 1.5795 1.5795 1.5116 1.1100
1.1100 1.0652 1.0652 1.1251 0.9620 0.9620 0.8604 0.8604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1524.03937909
-Hartree energ DENC = -2772.71072921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.63367427
PAW double counting = 3960.91163215 -3930.28946103
entropy T*S EENTRO = -0.05637724
eigenvalues EBANDS = -521.38130920
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.11095964 eV
energy without entropy = -119.05458240 energy(sigma->0) = -119.09216722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------