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 23:48:35
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 0.212 0.548 0.708- 9 1.50 3 1.66 7 1.87 6 1.88
2 0.422 0.524 0.647- 3 1.63 5 1.86 4 1.90 8 1.95
3 0.319 0.570 0.675- 2 1.63 1 1.66
4 0.431 0.467 0.466- 12 1.10 10 1.10 11 1.11 2 1.90
5 0.498 0.668 0.681- 15 1.10 13 1.10 14 1.10 2 1.86
6 0.185 0.366 0.727- 17 1.10 16 1.10 18 1.10 1 1.88
7 0.145 0.627 0.571- 20 1.10 19 1.10 21 1.10 1 1.87
8 0.455 0.367 0.752- 23 1.18 22 1.32 2 1.95
9 0.193 0.619 0.837- 1 1.50
10 0.500 0.441 0.439- 4 1.10
11 0.409 0.548 0.399- 4 1.11
12 0.389 0.379 0.445- 4 1.10
13 0.480 0.753 0.616- 5 1.10
14 0.568 0.641 0.663- 5 1.10
15 0.491 0.699 0.786- 5 1.10
16 0.113 0.353 0.750- 6 1.10
17 0.223 0.321 0.809- 6 1.10
18 0.199 0.310 0.635- 6 1.10
19 0.156 0.575 0.475- 7 1.10
20 0.164 0.733 0.557- 7 1.10
21 0.074 0.624 0.594- 7 1.10
22 0.540 0.343 0.729- 8 1.32
23 0.406 0.283 0.790- 8 1.18
24 0.598 0.433 0.864-
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)
0.211813430 0.548484250 0.708166420
0.421985150 0.524418490 0.646537430
0.319091010 0.569571030 0.674580050
0.431101800 0.466654480 0.465699350
0.497691320 0.668216990 0.680777470
0.184635510 0.366431810 0.727427050
0.145273480 0.627317400 0.570945060
0.455271540 0.367494450 0.751727950
0.193046120 0.619161120 0.837148880
0.500318900 0.441028170 0.438718040
0.408974620 0.548318510 0.398741750
0.389070820 0.378900460 0.444597550
0.480058190 0.753092170 0.616242430
0.567735150 0.640810060 0.662966730
0.491171060 0.699225100 0.785539320
0.113315780 0.353091040 0.750173830
0.223153750 0.321039610 0.809377260
0.199255120 0.310178560 0.635221620
0.155637870 0.575266400 0.475208740
0.164328000 0.732654860 0.557443980
0.073576030 0.624146340 0.594390200
0.540352540 0.343231490 0.729186990
0.406108530 0.283094530 0.789819670
0.597638440 0.433011910 0.864443830
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)
0.21181343 0.54848425 0.70816642
0.42198515 0.52441849 0.64653743
0.31909101 0.56957103 0.67458005
0.43110180 0.46665448 0.46569935
0.49769132 0.66821699 0.68077747
0.18463551 0.36643181 0.72742705
0.14527348 0.62731740 0.57094506
0.45527154 0.36749445 0.75172795
0.19304612 0.61916112 0.83714888
0.50031890 0.44102817 0.43871804
0.40897462 0.54831851 0.39874175
0.38907082 0.37890046 0.44459755
0.48005819 0.75309217 0.61624243
0.56773515 0.64081006 0.66296673
0.49117106 0.69922510 0.78553932
0.11331578 0.35309104 0.75017383
0.22315375 0.32103961 0.80937726
0.19925512 0.31017856 0.63522162
0.15563787 0.57526640 0.47520874
0.16432800 0.73265486 0.55744398
0.07357603 0.62414634 0.59439020
0.54035254 0.34323149 0.72918699
0.40610853 0.28309453 0.78981967
0.59763844 0.43301191 0.86444383
position of ions in cartesian coordinates (Angst):
3.17720145 5.48484250 7.08166420
6.32977725 5.24418490 6.46537430
4.78636515 5.69571030 6.74580050
6.46652700 4.66654480 4.65699350
7.46536980 6.68216990 6.80777470
2.76953265 3.66431810 7.27427050
2.17910220 6.27317400 5.70945060
6.82907310 3.67494450 7.51727950
2.89569180 6.19161120 8.37148880
7.50478350 4.41028170 4.38718040
6.13461930 5.48318510 3.98741750
5.83606230 3.78900460 4.44597550
7.20087285 7.53092170 6.16242430
8.51602725 6.40810060 6.62966730
7.36756590 6.99225100 7.85539320
1.69973670 3.53091040 7.50173830
3.34730625 3.21039610 8.09377260
2.98882680 3.10178560 6.35221620
2.33456805 5.75266400 4.75208740
2.46492000 7.32654860 5.57443980
1.10364045 6.24146340 5.94390200
8.10528810 3.43231490 7.29186990
6.09162795 2.83094530 7.89819670
8.96457660 4.33011910 8.64443830
--------------------------------------------------------------------------------------------------------
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 126081. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2014. 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 1425
Maximum index for augmentation-charges 1441 (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) : 0.2907808E+03 (-0.1255428E+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 = 1515.54757511
-Hartree energ DENC = -2556.53361888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.71327350
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.00895368
eigenvalues EBANDS = -307.50328050
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.78077223 eV
energy without entropy = 290.78972592 energy(sigma->0) = 290.78375679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3310502E+03 (-0.3212387E+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 = 1515.54757511
-Hartree energ DENC = -2556.53361888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.71327350
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.00917481
eigenvalues EBANDS = -638.55330725
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.26947565 eV
energy without entropy = -40.26030084 energy(sigma->0) = -40.26641738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.8718940E+02 (-0.8679414E+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 = 1515.54757511
-Hartree energ DENC = -2556.53361888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.71327350
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05543300
eigenvalues EBANDS = -725.69644519
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.45887178 eV
energy without entropy = -127.40343878 energy(sigma->0) = -127.44039412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5432075E+01 (-0.5416449E+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 = 1515.54757511
-Hartree energ DENC = -2556.53361888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.71327350
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05641144
eigenvalues EBANDS = -731.12754131
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.89094634 eV
energy without entropy = -132.83453490 energy(sigma->0) = -132.87214252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1649683E+00 (-0.1648859E+00)
number of electron 48.9999981 magnetization
augmentation part 1.2990019 magnetization
Broyden mixing:
rms(total) = 0.21404E+01 rms(broyden)= 0.21398E+01
rms(prec ) = 0.25187E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2556.53361888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.71327350
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05641610
eigenvalues EBANDS = -731.29250493
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.05591462 eV
energy without entropy = -132.99949851 energy(sigma->0) = -133.03710925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1392052E+02 (-0.4005707E+01)
number of electron 48.9999984 magnetization
augmentation part 1.0039600 magnetization
Broyden mixing:
rms(total) = 0.10482E+01 rms(broyden)= 0.10479E+01
rms(prec ) = 0.11575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
1.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2661.83385080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.83148190
PAW double counting = 2071.98452437 -2041.25682768
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -617.09411373
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.13539822 eV
energy without entropy = -119.07897929 energy(sigma->0) = -119.11659191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1597634E+01 (-0.5782601E+00)
number of electron 48.9999984 magnetization
augmentation part 0.9329059 magnetization
Broyden mixing:
rms(total) = 0.52812E+00 rms(broyden)= 0.52800E+00
rms(prec ) = 0.58386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
1.4239 1.4239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2709.16684579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.05464441
PAW double counting = 3274.37047201 -3243.86676164
entropy T*S EENTRO = -0.05641789
eigenvalues EBANDS = -571.16266158
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.53776384 eV
energy without entropy = -117.48134596 energy(sigma->0) = -117.51895788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) : 0.5645602E+00 (-0.5629830E-01)
number of electron 48.9999984 magnetization
augmentation part 0.9492849 magnetization
Broyden mixing:
rms(total) = 0.16276E+00 rms(broyden)= 0.16274E+00
rms(prec ) = 0.20369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.3127 1.1229 1.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2730.84539105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.73139282
PAW double counting = 3885.23825037 -3854.72146289
entropy T*S EENTRO = -0.05641734
eigenvalues EBANDS = -550.60938222
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.97320365 eV
energy without entropy = -116.91678631 energy(sigma->0) = -116.95439787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.1467457E+00 (-0.1789421E-01)
number of electron 48.9999984 magnetization
augmentation part 0.9424171 magnetization
Broyden mixing:
rms(total) = 0.45421E-01 rms(broyden)= 0.45394E-01
rms(prec ) = 0.77242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
2.2140 1.0550 1.0550 1.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2749.88580394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.93997534
PAW double counting = 4209.53686804 -4179.04787427
entropy T*S EENTRO = -0.05641646
eigenvalues EBANDS = -532.60301336
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.82645799 eV
energy without entropy = -116.77004154 energy(sigma->0) = -116.80765251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.7963142E-02 (-0.2233623E-02)
number of electron 48.9999984 magnetization
augmentation part 0.9386755 magnetization
Broyden mixing:
rms(total) = 0.31290E-01 rms(broyden)= 0.31284E-01
rms(prec ) = 0.57114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
2.0709 2.0709 0.9808 1.1418 1.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2754.22815370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.06075951
PAW double counting = 4186.33608187 -4155.82515429
entropy T*S EENTRO = -0.05641643
eigenvalues EBANDS = -528.39541846
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.81849485 eV
energy without entropy = -116.76207843 energy(sigma->0) = -116.79968938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3794913E-02 (-0.1232976E-02)
number of electron 48.9999984 magnetization
augmentation part 0.9398529 magnetization
Broyden mixing:
rms(total) = 0.14833E-01 rms(broyden)= 0.14830E-01
rms(prec ) = 0.33445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5855
2.8644 2.6054 1.0616 1.0616 0.9234 0.9964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2759.80876330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.21950530
PAW double counting = 4170.38033292 -4139.84233788
entropy T*S EENTRO = -0.05641605
eigenvalues EBANDS = -522.99682759
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.81469994 eV
energy without entropy = -116.75828389 energy(sigma->0) = -116.79589459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1772611E-02 (-0.5463602E-03)
number of electron 48.9999984 magnetization
augmentation part 0.9394947 magnetization
Broyden mixing:
rms(total) = 0.12740E-01 rms(broyden)= 0.12739E-01
rms(prec ) = 0.21391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
3.2251 2.4432 1.1777 1.1777 0.8775 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2764.77108590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35713428
PAW double counting = 4149.95164353 -4119.39822773
entropy T*S EENTRO = -0.05641594
eigenvalues EBANDS = -518.18932744
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.81647255 eV
energy without entropy = -116.76005661 energy(sigma->0) = -116.79766724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) :-0.7699106E-02 (-0.6617234E-03)
number of electron 48.9999984 magnetization
augmentation part 0.9362894 magnetization
Broyden mixing:
rms(total) = 0.11969E-01 rms(broyden)= 0.11962E-01
rms(prec ) = 0.16658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5796
3.4061 2.5074 1.8452 1.2296 0.9961 0.9961 0.8280 0.8280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2767.23114751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.41184327
PAW double counting = 4151.31653731 -4120.77138654
entropy T*S EENTRO = -0.05641584
eigenvalues EBANDS = -515.78340899
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.82417166 eV
energy without entropy = -116.76775582 energy(sigma->0) = -116.80536638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) :-0.3556376E-02 (-0.1582087E-03)
number of electron 48.9999984 magnetization
augmentation part 0.9372735 magnetization
Broyden mixing:
rms(total) = 0.72130E-02 rms(broyden)= 0.72121E-02
rms(prec ) = 0.10404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
4.5912 2.4462 2.4462 1.0062 1.0062 1.1486 1.1486 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2767.77486783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.39929461
PAW double counting = 4146.35762909 -4115.80965141
entropy T*S EENTRO = -0.05641615
eigenvalues EBANDS = -515.23352300
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.82772803 eV
energy without entropy = -116.77131188 energy(sigma->0) = -116.80892265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 339
total energy-change (2. order) :-0.3212814E-02 (-0.1484841E-03)
number of electron 48.9999984 magnetization
augmentation part 0.9385591 magnetization
Broyden mixing:
rms(total) = 0.31345E-02 rms(broyden)= 0.31284E-02
rms(prec ) = 0.53231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8177
5.7021 2.7500 2.3387 1.3160 1.1684 1.1684 0.9043 0.9043 0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2768.56593249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.40438420
PAW double counting = 4144.62012997 -4114.07052509
entropy T*S EENTRO = -0.05641619
eigenvalues EBANDS = -514.45238789
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83094085 eV
energy without entropy = -116.77452466 energy(sigma->0) = -116.81213545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) :-0.3051680E-02 (-0.2281211E-04)
number of electron 48.9999984 magnetization
augmentation part 0.9384877 magnetization
Broyden mixing:
rms(total) = 0.22908E-02 rms(broyden)= 0.22903E-02
rms(prec ) = 0.36407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
6.0083 3.1317 2.4878 2.0742 1.0137 1.0137 1.1583 1.1583 1.0103 1.0103
0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2768.62098504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.39219845
PAW double counting = 4144.47077432 -4113.92158838
entropy T*S EENTRO = -0.05641618
eigenvalues EBANDS = -514.38778235
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83399253 eV
energy without entropy = -116.77757635 energy(sigma->0) = -116.81518713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) :-0.3048488E-02 (-0.3553912E-04)
number of electron 48.9999984 magnetization
augmentation part 0.9381481 magnetization
Broyden mixing:
rms(total) = 0.11302E-02 rms(broyden)= 0.11296E-02
rms(prec ) = 0.16989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9523
6.5470 3.6112 2.3908 2.3908 1.4097 0.9916 0.9916 1.1459 1.1459 0.9934
0.9934 0.8160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2768.76568192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.39150412
PAW double counting = 4149.75123916 -4119.20198866
entropy T*S EENTRO = -0.05641601
eigenvalues EBANDS = -514.24550436
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83704101 eV
energy without entropy = -116.78062500 energy(sigma->0) = -116.81823568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.7922560E-03 (-0.8668813E-05)
number of electron 48.9999984 magnetization
augmentation part 0.9379327 magnetization
Broyden mixing:
rms(total) = 0.14395E-02 rms(broyden)= 0.14392E-02
rms(prec ) = 0.17425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.1461 4.0995 2.5421 2.5421 1.7866 1.0210 1.0210 1.1626 1.1626 1.0109
1.0109 0.8234 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2768.78946455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.39042321
PAW double counting = 4148.65905566 -4118.10993434
entropy T*S EENTRO = -0.05641595
eigenvalues EBANDS = -514.22130394
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83783327 eV
energy without entropy = -116.78141732 energy(sigma->0) = -116.81902795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3526286E-03 (-0.4969484E-05)
number of electron 48.9999984 magnetization
augmentation part 0.9381273 magnetization
Broyden mixing:
rms(total) = 0.39351E-03 rms(broyden)= 0.39280E-03
rms(prec ) = 0.56507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0519
7.4650 4.6244 2.5700 2.5700 1.7392 1.7392 1.0142 1.0142 1.1224 1.1224
1.0159 1.0159 0.8832 0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2768.76801756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.38890205
PAW double counting = 4147.34215036 -4116.79252213
entropy T*S EENTRO = -0.05641594
eigenvalues EBANDS = -514.24208934
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83818590 eV
energy without entropy = -116.78176996 energy(sigma->0) = -116.81938059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.1198170E-03 (-0.1234927E-05)
number of electron 48.9999984 magnetization
augmentation part 0.9382065 magnetization
Broyden mixing:
rms(total) = 0.49741E-03 rms(broyden)= 0.49717E-03
rms(prec ) = 0.58944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0860
7.7219 5.0538 2.9187 2.5367 2.0767 1.8596 1.0246 1.0246 1.1328 1.1328
1.1624 0.8237 0.9413 0.9413 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2768.75225441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.38822276
PAW double counting = 4147.10909967 -4116.55933243
entropy T*S EENTRO = -0.05641593
eigenvalues EBANDS = -514.25743202
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83830572 eV
energy without entropy = -116.78188978 energy(sigma->0) = -116.81950041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6566589E-04 (-0.5097899E-06)
number of electron 48.9999984 magnetization
augmentation part 0.9382075 magnetization
Broyden mixing:
rms(total) = 0.33986E-03 rms(broyden)= 0.33983E-03
rms(prec ) = 0.39656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0944
7.8440 5.4012 3.1584 2.4281 2.4281 1.6340 1.6340 1.0185 1.0185 1.1288
1.1288 1.0250 1.0250 0.8223 0.9075 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2768.75518234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.38828689
PAW double counting = 4147.16171158 -4116.61198357
entropy T*S EENTRO = -0.05641593
eigenvalues EBANDS = -514.25459466
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83837138 eV
energy without entropy = -116.78195545 energy(sigma->0) = -116.81956607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.2319156E-04 (-0.3617694E-06)
number of electron 48.9999984 magnetization
augmentation part 0.9381372 magnetization
Broyden mixing:
rms(total) = 0.15108E-03 rms(broyden)= 0.15072E-03
rms(prec ) = 0.18325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1111
7.9523 5.6369 3.4018 2.6426 2.4304 1.8398 1.8398 1.0199 1.0199 1.1476
1.1476 1.1051 1.0700 0.9624 0.9624 0.8271 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1515.54757511
-Hartree energ DENC = -2768.76785010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.38886367
PAW double counting = 4147.43497563 -4116.88545125
entropy T*S EENTRO = -0.05641592
eigenvalues EBANDS = -514.24232324
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83839457 eV
energy without entropy = -116.78197865 energy(sigma->0) = -116.81958927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------