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 23:48:31
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 0.209 0.548 0.708- 9 1.50 3 1.65 7 1.87 6 1.87
2 0.419 0.524 0.645- 3 1.63 5 1.86 4 1.90 8 1.99
3 0.316 0.569 0.674- 2 1.63 1 1.65
4 0.429 0.469 0.464- 12 1.10 11 1.10 10 1.10 2 1.90
5 0.495 0.666 0.682- 15 1.10 13 1.10 14 1.10 2 1.86
6 0.181 0.366 0.727- 17 1.10 16 1.10 18 1.10 1 1.87
7 0.142 0.627 0.571- 20 1.10 19 1.10 21 1.10 1 1.87
8 0.452 0.362 0.748- 23 1.18 22 1.29 2 1.99
9 0.190 0.619 0.836- 1 1.50
10 0.498 0.444 0.437- 4 1.10
11 0.407 0.553 0.399- 4 1.10
12 0.386 0.382 0.440- 4 1.10
13 0.477 0.752 0.619- 5 1.10
14 0.565 0.640 0.662- 5 1.10
15 0.489 0.696 0.787- 5 1.10
16 0.110 0.353 0.748- 6 1.10
17 0.219 0.321 0.810- 6 1.10
18 0.197 0.310 0.635- 6 1.10
19 0.152 0.574 0.475- 7 1.10
20 0.161 0.732 0.556- 7 1.10
21 0.070 0.625 0.595- 7 1.10
22 0.535 0.332 0.735- 8 1.29
23 0.403 0.288 0.803- 8 1.18
24 0.667 0.438 0.856-
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)
0.208867800 0.548311170 0.707604020
0.418687720 0.524095720 0.645166030
0.315889110 0.569454220 0.673716910
0.428638680 0.469166110 0.464058750
0.494912570 0.666403850 0.681963270
0.181456180 0.366489480 0.727042160
0.142058380 0.626981470 0.570558490
0.452032380 0.361704720 0.748254460
0.190339100 0.619240510 0.836497980
0.498030490 0.443958770 0.436908760
0.406917970 0.552521290 0.399379440
0.386442170 0.382076270 0.440204060
0.476692130 0.752240280 0.618927950
0.564876210 0.639960760 0.662369400
0.489112410 0.696273110 0.786977520
0.109923120 0.353336730 0.748392250
0.219162800 0.321175030 0.809862110
0.196785010 0.309874900 0.635328490
0.151635490 0.574251090 0.475010260
0.161370670 0.732096580 0.556130760
0.070460720 0.624546890 0.594886750
0.535401720 0.331614790 0.734920120
0.403339910 0.287641110 0.802947100
0.667138430 0.438223960 0.856103200
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)
0.20886780 0.54831117 0.70760402
0.41868772 0.52409572 0.64516603
0.31588911 0.56945422 0.67371691
0.42863868 0.46916611 0.46405875
0.49491257 0.66640385 0.68196327
0.18145618 0.36648948 0.72704216
0.14205838 0.62698147 0.57055849
0.45203238 0.36170472 0.74825446
0.19033910 0.61924051 0.83649798
0.49803049 0.44395877 0.43690876
0.40691797 0.55252129 0.39937944
0.38644217 0.38207627 0.44020406
0.47669213 0.75224028 0.61892795
0.56487621 0.63996076 0.66236940
0.48911241 0.69627311 0.78697752
0.10992312 0.35333673 0.74839225
0.21916280 0.32117503 0.80986211
0.19678501 0.30987490 0.63532849
0.15163549 0.57425109 0.47501026
0.16137067 0.73209658 0.55613076
0.07046072 0.62454689 0.59488675
0.53540172 0.33161479 0.73492012
0.40333991 0.28764111 0.80294710
0.66713843 0.43822396 0.85610320
position of ions in cartesian coordinates (Angst):
3.13301700 5.48311170 7.07604020
6.28031580 5.24095720 6.45166030
4.73833665 5.69454220 6.73716910
6.42958020 4.69166110 4.64058750
7.42368855 6.66403850 6.81963270
2.72184270 3.66489480 7.27042160
2.13087570 6.26981470 5.70558490
6.78048570 3.61704720 7.48254460
2.85508650 6.19240510 8.36497980
7.47045735 4.43958770 4.36908760
6.10376955 5.52521290 3.99379440
5.79663255 3.82076270 4.40204060
7.15038195 7.52240280 6.18927950
8.47314315 6.39960760 6.62369400
7.33668615 6.96273110 7.86977520
1.64884680 3.53336730 7.48392250
3.28744200 3.21175030 8.09862110
2.95177515 3.09874900 6.35328490
2.27453235 5.74251090 4.75010260
2.42056005 7.32096580 5.56130760
1.05691080 6.24546890 5.94886750
8.03102580 3.31614790 7.34920120
6.05009865 2.87641110 8.02947100
10.00707645 4.38223960 8.56103200
--------------------------------------------------------------------------------------------------------
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 126080. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2013. 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 1458 (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) : 0.2892089E+03 (-0.1255048E+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 = 1487.93683094
-Hartree energ DENC = -2529.19382973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.54480137
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.00146094
eigenvalues EBANDS = -308.64322027
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 289.20889806 eV
energy without entropy = 289.21035899 energy(sigma->0) = 289.20938504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3274617E+03 (-0.3169013E+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 = 1487.93683094
-Hartree energ DENC = -2529.19382973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.54480137
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.02965297
eigenvalues EBANDS = -636.07670360
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.25277731 eV
energy without entropy = -38.22312434 energy(sigma->0) = -38.24289299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.8879626E+02 (-0.8841168E+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 = 1487.93683094
-Hartree energ DENC = -2529.19382973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.54480137
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05600653
eigenvalues EBANDS = -724.84660625
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.04903352 eV
energy without entropy = -126.99302699 energy(sigma->0) = -127.03036468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5556959E+01 (-0.5540584E+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 = 1487.93683094
-Hartree energ DENC = -2529.19382973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.54480137
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05595729
eigenvalues EBANDS = -730.40361401
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.60599204 eV
energy without entropy = -132.55003475 energy(sigma->0) = -132.58733961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1687886E+00 (-0.1687175E+00)
number of electron 49.0000016 magnetization
augmentation part 1.2976393 magnetization
Broyden mixing:
rms(total) = 0.21397E+01 rms(broyden)= 0.21391E+01
rms(prec ) = 0.25072E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2529.19382973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.54480137
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05593321
eigenvalues EBANDS = -730.57242672
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.77478066 eV
energy without entropy = -132.71884746 energy(sigma->0) = -132.75613626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 375
total energy-change (2. order) : 0.1371693E+02 (-0.3620446E+01)
number of electron 49.0000014 magnetization
augmentation part 1.0080399 magnetization
Broyden mixing:
rms(total) = 0.10545E+01 rms(broyden)= 0.10543E+01
rms(prec ) = 0.11668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2632.83293576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.71179521
PAW double counting = 2068.34333250 -2037.60708402
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -618.29560655
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.05785509 eV
energy without entropy = -119.00143616 energy(sigma->0) = -119.03904878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1728840E+01 (-0.5903782E+00)
number of electron 49.0000013 magnetization
augmentation part 0.9340713 magnetization
Broyden mixing:
rms(total) = 0.51505E+00 rms(broyden)= 0.51493E+00
rms(prec ) = 0.57033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
1.4396 1.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2683.45257604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.09905095
PAW double counting = 3324.32049745 -3293.83012453
entropy T*S EENTRO = -0.05640101
eigenvalues EBANDS = -569.08852469
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.32901539 eV
energy without entropy = -117.27261439 energy(sigma->0) = -117.31021506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.5434855E+00 (-0.6366777E-01)
number of electron 49.0000013 magnetization
augmentation part 0.9511344 magnetization
Broyden mixing:
rms(total) = 0.15578E+00 rms(broyden)= 0.15577E+00
rms(prec ) = 0.19528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.2778 1.1420 1.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2705.13551604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.73931159
PAW double counting = 3914.76812016 -3884.25780211
entropy T*S EENTRO = -0.05119127
eigenvalues EBANDS = -548.52751465
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.78552985 eV
energy without entropy = -116.73433858 energy(sigma->0) = -116.76846609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.1319989E+00 (-0.1471376E-01)
number of electron 49.0000014 magnetization
augmentation part 0.9453584 magnetization
Broyden mixing:
rms(total) = 0.44750E-01 rms(broyden)= 0.44726E-01
rms(prec ) = 0.76586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
2.2120 1.0867 1.0867 1.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2722.17039273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.86478542
PAW double counting = 4198.00422933 -4167.51366666
entropy T*S EENTRO = -0.04792975
eigenvalues EBANDS = -532.46961899
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.65353093 eV
energy without entropy = -116.60560118 energy(sigma->0) = -116.63755435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) : 0.9891323E-02 (-0.2207176E-02)
number of electron 49.0000013 magnetization
augmentation part 0.9415366 magnetization
Broyden mixing:
rms(total) = 0.30870E-01 rms(broyden)= 0.30865E-01
rms(prec ) = 0.55857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
2.3323 2.3323 1.0449 1.2014 1.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2726.96140526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.03971818
PAW double counting = 4194.09043160 -4163.58273737
entropy T*S EENTRO = -0.05060557
eigenvalues EBANDS = -527.85810365
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.64363961 eV
energy without entropy = -116.59303403 energy(sigma->0) = -116.62677108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9701626E-03 (-0.2080977E-02)
number of electron 49.0000013 magnetization
augmentation part 0.9434643 magnetization
Broyden mixing:
rms(total) = 0.16655E-01 rms(broyden)= 0.16651E-01
rms(prec ) = 0.29296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
2.8255 2.5721 0.9884 1.1242 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2734.12930300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.24349193
PAW double counting = 4159.49944319 -4128.95499403
entropy T*S EENTRO = -0.04600037
eigenvalues EBANDS = -520.93436964
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.64266945 eV
energy without entropy = -116.59666908 energy(sigma->0) = -116.62733599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.2441729E-02 (-0.5318097E-03)
number of electron 49.0000013 magnetization
augmentation part 0.9414160 magnetization
Broyden mixing:
rms(total) = 0.10570E-01 rms(broyden)= 0.10569E-01
rms(prec ) = 0.19310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
3.1285 2.5019 0.9326 1.2887 1.2887 1.1244 1.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2737.01643576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.33310348
PAW double counting = 4151.54306561 -4120.99740957
entropy T*S EENTRO = -0.04739208
eigenvalues EBANDS = -518.13910533
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.64511118 eV
energy without entropy = -116.59771909 energy(sigma->0) = -116.62931382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8290584E-02 (-0.5064181E-03)
number of electron 49.0000013 magnetization
augmentation part 0.9393836 magnetization
Broyden mixing:
rms(total) = 0.10543E-01 rms(broyden)= 0.10537E-01
rms(prec ) = 0.14516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
3.4866 2.5207 1.8079 1.2857 1.0497 1.0497 0.8600 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2739.17506506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.36668573
PAW double counting = 4149.11604009 -4118.57380818
entropy T*S EENTRO = -0.04622180
eigenvalues EBANDS = -516.02009502
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.65340176 eV
energy without entropy = -116.60717996 energy(sigma->0) = -116.63799449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.1813112E-02 (-0.7798612E-04)
number of electron 49.0000013 magnetization
augmentation part 0.9401496 magnetization
Broyden mixing:
rms(total) = 0.70537E-02 rms(broyden)= 0.70533E-02
rms(prec ) = 0.10162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7766
4.8039 2.4782 2.4782 1.0426 1.0426 0.9410 0.9410 1.1312 1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2739.59273095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.36355247
PAW double counting = 4146.07928513 -4115.53468925
entropy T*S EENTRO = -0.04676778
eigenvalues EBANDS = -515.60292696
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.65521487 eV
energy without entropy = -116.60844709 energy(sigma->0) = -116.63962561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3599651E-02 (-0.1327456E-03)
number of electron 49.0000013 magnetization
augmentation part 0.9409979 magnetization
Broyden mixing:
rms(total) = 0.26520E-02 rms(broyden)= 0.26472E-02
rms(prec ) = 0.48207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
5.5927 2.7146 2.3950 1.0522 1.0522 1.3095 1.1437 1.1437 0.8377 0.9404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2740.36943698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.37089783
PAW double counting = 4146.69056811 -4116.14568326
entropy T*S EENTRO = -0.04655005
eigenvalues EBANDS = -514.83767265
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.65881452 eV
energy without entropy = -116.61226448 energy(sigma->0) = -116.64329784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2879859E-02 (-0.3578034E-04)
number of electron 49.0000013 magnetization
augmentation part 0.9409389 magnetization
Broyden mixing:
rms(total) = 0.17830E-02 rms(broyden)= 0.17824E-02
rms(prec ) = 0.31343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
5.8344 3.1007 2.4715 1.8306 1.0501 1.0501 1.1752 1.1752 1.0150 1.0150
0.7787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2740.33969494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35884090
PAW double counting = 4146.63545796 -4116.09087200
entropy T*S EENTRO = -0.04726753
eigenvalues EBANDS = -514.85722123
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66169438 eV
energy without entropy = -116.61442685 energy(sigma->0) = -116.64593854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2697947E-02 (-0.2901656E-04)
number of electron 49.0000013 magnetization
augmentation part 0.9407153 magnetization
Broyden mixing:
rms(total) = 0.12559E-02 rms(broyden)= 0.12556E-02
rms(prec ) = 0.18039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9321
6.6497 3.5294 2.3924 2.3924 1.0253 1.0253 1.1408 1.1408 1.1022 1.1022
0.9046 0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2740.42994976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35713887
PAW double counting = 4150.45520775 -4119.91060853
entropy T*S EENTRO = -0.04698866
eigenvalues EBANDS = -514.76825448
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66439233 eV
energy without entropy = -116.61740367 energy(sigma->0) = -116.64872944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 366
total energy-change (2. order) :-0.7307749E-03 (-0.6419054E-05)
number of electron 49.0000013 magnetization
augmentation part 0.9407619 magnetization
Broyden mixing:
rms(total) = 0.67057E-03 rms(broyden)= 0.67050E-03
rms(prec ) = 0.10317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0048
6.9976 4.0829 2.5498 2.5498 1.5807 1.0445 1.0445 1.2101 1.2101 1.0509
1.0509 0.9402 0.7502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2740.42658104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35493458
PAW double counting = 4149.68250856 -4119.13732901
entropy T*S EENTRO = -0.04706699
eigenvalues EBANDS = -514.77065167
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66512310 eV
energy without entropy = -116.61805611 energy(sigma->0) = -116.64943411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5168483E-03 (-0.8845025E-05)
number of electron 49.0000013 magnetization
augmentation part 0.9409498 magnetization
Broyden mixing:
rms(total) = 0.11199E-02 rms(broyden)= 0.11195E-02
rms(prec ) = 0.13019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0350
7.4318 4.7141 2.6442 2.4791 2.0543 1.0288 1.0288 1.1867 1.1867 1.0868
1.0868 0.9394 0.8574 0.7651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2740.40481567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35403988
PAW double counting = 4148.59784998 -4118.05222585
entropy T*S EENTRO = -0.04708862
eigenvalues EBANDS = -514.79246213
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66563995 eV
energy without entropy = -116.61855133 energy(sigma->0) = -116.64994374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.6776816E-04 (-0.9464118E-06)
number of electron 49.0000013 magnetization
augmentation part 0.9408892 magnetization
Broyden mixing:
rms(total) = 0.54620E-03 rms(broyden)= 0.54611E-03
rms(prec ) = 0.64939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0516
7.7684 4.9956 2.9480 2.4764 2.0603 1.0740 1.0740 1.1976 1.1976 1.0357
1.0357 1.1291 1.1291 0.8871 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2740.41303716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35462624
PAW double counting = 4148.79033951 -4118.24495570
entropy T*S EENTRO = -0.04703529
eigenvalues EBANDS = -514.78470778
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66570772 eV
energy without entropy = -116.61867243 energy(sigma->0) = -116.65002929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5996524E-04 (-0.1627880E-05)
number of electron 49.0000013 magnetization
augmentation part 0.9407814 magnetization
Broyden mixing:
rms(total) = 0.34614E-03 rms(broyden)= 0.34556E-03
rms(prec ) = 0.41603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0400
7.8378 5.2303 3.0978 2.6101 2.1513 1.0648 1.0648 1.3423 1.3423 1.2405
1.0937 1.0937 0.9580 0.9023 0.8443 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2740.40768299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35451416
PAW double counting = 4148.86911450 -4118.32386749
entropy T*S EENTRO = -0.04702494
eigenvalues EBANDS = -514.78988338
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66576768 eV
energy without entropy = -116.61874274 energy(sigma->0) = -116.65009270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.2716767E-04 (-0.2199588E-06)
number of electron 49.0000013 magnetization
augmentation part 0.9407810 magnetization
Broyden mixing:
rms(total) = 0.20323E-03 rms(broyden)= 0.20321E-03
rms(prec ) = 0.23760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0737
8.0096 5.4766 3.4455 2.7251 2.3758 1.8571 1.0743 1.0743 1.2317 1.2317
1.0520 1.0520 1.0475 1.0475 0.9411 0.7648 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1487.93683094
-Hartree energ DENC = -2740.41276975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35463345
PAW double counting = 4148.83025778 -4118.28508345
entropy T*S EENTRO = -0.04703802
eigenvalues EBANDS = -514.78485733
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.66579485 eV
energy without entropy = -116.61875683 energy(sigma->0) = -116.65011551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------