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 0.204 0.548 0.707- 9 1.50 3 1.65 7 1.87 6 1.88
2 0.414 0.519 0.643- 3 1.65 5 1.88 4 1.89 8 2.01
3 0.311 0.568 0.673- 2 1.65 1 1.65
4 0.425 0.473 0.461- 12 1.10 10 1.10 11 1.10 2 1.89
5 0.490 0.663 0.684- 15 1.10 14 1.10 13 1.10 2 1.88
6 0.176 0.366 0.726- 17 1.10 18 1.10 16 1.10 1 1.88
7 0.137 0.626 0.570- 20 1.10 19 1.10 21 1.10 1 1.87
8 0.450 0.358 0.751- 23 1.20 22 1.22 2 2.01
9 0.186 0.619 0.835- 1 1.50
10 0.494 0.449 0.434- 4 1.10
11 0.404 0.559 0.399- 4 1.10
12 0.382 0.388 0.434- 4 1.10
13 0.471 0.750 0.623- 5 1.10
14 0.560 0.638 0.661- 5 1.10
15 0.486 0.692 0.790- 5 1.10
16 0.105 0.354 0.746- 6 1.10
17 0.213 0.321 0.811- 6 1.10
18 0.193 0.309 0.635- 6 1.10
19 0.145 0.573 0.475- 7 1.10
20 0.157 0.731 0.554- 7 1.10
21 0.066 0.625 0.596- 7 1.10
22 0.526 0.316 0.738- 8 1.22
23 0.401 0.297 0.824- 8 1.20
24 0.771 0.446 0.844-
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)
0.204463590 0.548107460 0.706602450
0.414372250 0.519191940 0.643489370
0.311324460 0.568365640 0.672642140
0.424695710 0.473439960 0.460728730
0.490464690 0.662998950 0.683752140
0.176441190 0.366422550 0.726429530
0.136961560 0.626461090 0.569933680
0.450160640 0.357694710 0.750533860
0.186058340 0.619396340 0.835455330
0.494073650 0.448757680 0.434225210
0.403603720 0.559393400 0.399412610
0.382479510 0.387620530 0.433529840
0.471104910 0.750292000 0.623121450
0.560392870 0.638453570 0.661454310
0.485899040 0.691522970 0.789604320
0.104608410 0.353781840 0.745556490
0.212884780 0.321443350 0.810646920
0.192880110 0.309376790 0.635472990
0.145338410 0.572656030 0.474716290
0.156704960 0.731203410 0.554064380
0.065584400 0.625172540 0.595722860
0.526291000 0.316439560 0.738456570
0.401101520 0.296600150 0.823710930
0.771388400 0.446042030 0.843592240
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)
0.20446359 0.54810746 0.70660245
0.41437225 0.51919194 0.64348937
0.31132446 0.56836564 0.67264214
0.42469571 0.47343996 0.46072873
0.49046469 0.66299895 0.68375214
0.17644119 0.36642255 0.72642953
0.13696156 0.62646109 0.56993368
0.45016064 0.35769471 0.75053386
0.18605834 0.61939634 0.83545533
0.49407365 0.44875768 0.43422521
0.40360372 0.55939340 0.39941261
0.38247951 0.38762053 0.43352984
0.47110491 0.75029200 0.62312145
0.56039287 0.63845357 0.66145431
0.48589904 0.69152297 0.78960432
0.10460841 0.35378184 0.74555649
0.21288478 0.32144335 0.81064692
0.19288011 0.30937679 0.63547299
0.14533841 0.57265603 0.47471629
0.15670496 0.73120341 0.55406438
0.06558440 0.62517254 0.59572286
0.52629100 0.31643956 0.73845657
0.40110152 0.29660015 0.82371093
0.77138840 0.44604203 0.84359224
position of ions in cartesian coordinates (Angst):
3.06695385 5.48107460 7.06602450
6.21558375 5.19191940 6.43489370
4.66986690 5.68365640 6.72642140
6.37043565 4.73439960 4.60728730
7.35697035 6.62998950 6.83752140
2.64661785 3.66422550 7.26429530
2.05442340 6.26461090 5.69933680
6.75240960 3.57694710 7.50533860
2.79087510 6.19396340 8.35455330
7.41110475 4.48757680 4.34225210
6.05405580 5.59393400 3.99412610
5.73719265 3.87620530 4.33529840
7.06657365 7.50292000 6.23121450
8.40589305 6.38453570 6.61454310
7.28848560 6.91522970 7.89604320
1.56912615 3.53781840 7.45556490
3.19327170 3.21443350 8.10646920
2.89320165 3.09376790 6.35472990
2.18007615 5.72656030 4.74716290
2.35057440 7.31203410 5.54064380
0.98376600 6.25172540 5.95722860
7.89436500 3.16439560 7.38456570
6.01652280 2.96600150 8.23710930
11.57082600 4.46042030 8.43592240
--------------------------------------------------------------------------------------------------------
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 126082. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2015. 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 1438
Maximum index for augmentation-charges 1455 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2877825E+03 (-0.1253653E+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 = 1458.03247217
-Hartree energ DENC = -2500.00879537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.44558277
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = 0.00598591
eigenvalues EBANDS = -309.25848351
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 287.78253865 eV
energy without entropy = 287.77655274 energy(sigma->0) = 287.78054335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.3262159E+03 (-0.3153443E+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 = 1458.03247217
-Hartree energ DENC = -2500.00879537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.44558277
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.04831630
eigenvalues EBANDS = -635.42011063
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.43339068 eV
energy without entropy = -38.38507438 energy(sigma->0) = -38.41728525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.8874340E+02 (-0.8834800E+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 = 1458.03247217
-Hartree energ DENC = -2500.00879537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.44558277
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.04946649
eigenvalues EBANDS = -724.16236026
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.17679050 eV
energy without entropy = -127.12732401 energy(sigma->0) = -127.16030167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5520345E+01 (-0.5505838E+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 = 1458.03247217
-Hartree energ DENC = -2500.00879537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.44558277
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.03771763
eigenvalues EBANDS = -729.69445366
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.69713504 eV
energy without entropy = -132.65941741 energy(sigma->0) = -132.68456249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1662952E+00 (-0.1662333E+00)
number of electron 49.0000004 magnetization
augmentation part 1.2962603 magnetization
Broyden mixing:
rms(total) = 0.21359E+01 rms(broyden)= 0.21353E+01
rms(prec ) = 0.24981E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2500.00879537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.44558277
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.03709862
eigenvalues EBANDS = -729.86136782
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.86343019 eV
energy without entropy = -132.82633157 energy(sigma->0) = -132.85106398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.1360439E+02 (-0.3471166E+01)
number of electron 49.0000003 magnetization
augmentation part 1.0072696 magnetization
Broyden mixing:
rms(total) = 0.10535E+01 rms(broyden)= 0.10533E+01
rms(prec ) = 0.11686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
1.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2601.67369851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.66648289
PAW double counting = 2054.28679766 -2023.53612092
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -619.72078186
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.25903592 eV
energy without entropy = -119.20261703 energy(sigma->0) = -119.24022962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1816139E+01 (-0.5760209E+00)
number of electron 49.0000002 magnetization
augmentation part 0.9346026 magnetization
Broyden mixing:
rms(total) = 0.51515E+00 rms(broyden)= 0.51503E+00
rms(prec ) = 0.57344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
1.4363 1.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2652.62002218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.05139185
PAW double counting = 3292.77523544 -3262.27142660
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -570.09636057
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.44289724 eV
energy without entropy = -117.38647835 energy(sigma->0) = -117.42409095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.5927798E+00 (-0.6108229E-01)
number of electron 49.0000002 magnetization
augmentation part 0.9525935 magnetization
Broyden mixing:
rms(total) = 0.15481E+00 rms(broyden)= 0.15479E+00
rms(prec ) = 0.19889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
2.2912 1.1441 1.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2675.85780386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.72324323
PAW double counting = 3886.75681554 -3856.23816408
entropy T*S EENTRO = -0.05579911
eigenvalues EBANDS = -547.95311285
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.85011743 eV
energy without entropy = -116.79431832 energy(sigma->0) = -116.83151773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) : 0.1537981E+00 (-0.1835636E-01)
number of electron 49.0000001 magnetization
augmentation part 0.9373640 magnetization
Broyden mixing:
rms(total) = 0.13619E+00 rms(broyden)= 0.13611E+00
rms(prec ) = 0.18831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.2639 1.1455 1.1455 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2695.20968410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.89646709
PAW double counting = 4175.15830272 -4144.66612388
entropy T*S EENTRO = -0.07211100
eigenvalues EBANDS = -529.57787386
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.69631933 eV
energy without entropy = -116.62420832 energy(sigma->0) = -116.67228232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1173841E-02 (-0.2571819E-02)
number of electron 49.0000002 magnetization
augmentation part 0.9478721 magnetization
Broyden mixing:
rms(total) = 0.68481E-01 rms(broyden)= 0.68320E-01
rms(prec ) = 0.11703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.1826 1.4323 1.0660 1.0660 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2694.50986260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.88026551
PAW double counting = 4158.60742996 -4128.10356595
entropy T*S EENTRO = -0.03110545
eigenvalues EBANDS = -530.31535833
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.69749317 eV
energy without entropy = -116.66638771 energy(sigma->0) = -116.68712468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.1478675E-01 (-0.1104004E-02)
number of electron 49.0000002 magnetization
augmentation part 0.9471772 magnetization
Broyden mixing:
rms(total) = 0.48937E-01 rms(broyden)= 0.48933E-01
rms(prec ) = 0.86256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.5327 2.5327 1.1078 1.1078 0.9449 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2699.40913581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.03020528
PAW double counting = 4143.25853156 -4112.73022311
entropy T*S EENTRO = -0.03672959
eigenvalues EBANDS = -525.57005845
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68270642 eV
energy without entropy = -116.64597683 energy(sigma->0) = -116.67046322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.5431399E-03 (-0.1564438E-02)
number of electron 49.0000001 magnetization
augmentation part 0.9360343 magnetization
Broyden mixing:
rms(total) = 0.81885E-01 rms(broyden)= 0.81780E-01
rms(prec ) = 0.11977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
2.6374 2.6374 1.2300 1.2300 1.0573 0.8164 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2707.12886307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.26887013
PAW double counting = 4115.40667901 -4084.85356422
entropy T*S EENTRO = -0.06838614
eigenvalues EBANDS = -518.08160270
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68216328 eV
energy without entropy = -116.61377714 energy(sigma->0) = -116.65936790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) :-0.4296986E-02 (-0.8734860E-03)
number of electron 49.0000002 magnetization
augmentation part 0.9467025 magnetization
Broyden mixing:
rms(total) = 0.57534E-01 rms(broyden)= 0.57424E-01
rms(prec ) = 0.84205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
3.0784 2.4701 1.7595 1.1637 1.1637 0.9973 0.6735 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2708.03196931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.29876160
PAW double counting = 4109.05764542 -4078.49695647
entropy T*S EENTRO = -0.03627858
eigenvalues EBANDS = -517.25236664
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68646026 eV
energy without entropy = -116.65018169 energy(sigma->0) = -116.67436740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2362128E-02 (-0.2403460E-03)
number of electron 49.0000002 magnetization
augmentation part 0.9442094 magnetization
Broyden mixing:
rms(total) = 0.30844E-01 rms(broyden)= 0.30843E-01
rms(prec ) = 0.44908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
4.1588 2.5802 2.0505 1.1738 1.1738 1.2622 0.9903 0.7230 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2710.31335508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34667367
PAW double counting = 4104.39607473 -4073.83855516
entropy T*S EENTRO = -0.04453171
eigenvalues EBANDS = -515.00983254
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.68882239 eV
energy without entropy = -116.64429068 energy(sigma->0) = -116.67397849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) :-0.4612498E-02 (-0.2609801E-03)
number of electron 49.0000002 magnetization
augmentation part 0.9387226 magnetization
Broyden mixing:
rms(total) = 0.24724E-01 rms(broyden)= 0.24656E-01
rms(prec ) = 0.36042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6366
4.6934 2.6723 2.0530 1.7807 1.1582 1.1582 1.0332 0.8205 0.8205 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2711.82514709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35604950
PAW double counting = 4100.26605200 -4069.71200316
entropy T*S EENTRO = -0.05793303
eigenvalues EBANDS = -513.49515682
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.69343489 eV
energy without entropy = -116.63550186 energy(sigma->0) = -116.67412388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.3637511E-02 (-0.1071893E-03)
number of electron 49.0000002 magnetization
augmentation part 0.9399858 magnetization
Broyden mixing:
rms(total) = 0.25196E-01 rms(broyden)= 0.25193E-01
rms(prec ) = 0.37399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
5.4493 2.5282 2.5282 1.4884 1.3113 1.1450 1.1450 0.8681 0.8681 0.7541
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2711.88535623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34267662
PAW double counting = 4100.29757678 -4069.73978351
entropy T*S EENTRO = -0.05839143
eigenvalues EBANDS = -513.42849833
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.69707240 eV
energy without entropy = -116.63868097 energy(sigma->0) = -116.67760859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) :-0.1254336E-02 (-0.4656771E-04)
number of electron 49.0000002 magnetization
augmentation part 0.9424523 magnetization
Broyden mixing:
rms(total) = 0.47711E-02 rms(broyden)= 0.46965E-02
rms(prec ) = 0.59455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
5.7345 2.7984 2.4590 1.7706 0.9695 0.9695 1.2029 1.2029 0.9997 0.9997
0.7497 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2711.86102380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34221576
PAW double counting = 4101.74892495 -4071.19029602
entropy T*S EENTRO = -0.05194663
eigenvalues EBANDS = -513.46090470
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.69832674 eV
energy without entropy = -116.64638011 energy(sigma->0) = -116.68101119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1440534E-02 (-0.1863191E-04)
number of electron 49.0000002 magnetization
augmentation part 0.9420044 magnetization
Broyden mixing:
rms(total) = 0.27538E-02 rms(broyden)= 0.27482E-02
rms(prec ) = 0.40322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7646
6.3098 3.4510 2.3053 2.3053 1.0519 1.0519 1.2602 1.2602 1.0339 1.0339
0.9431 0.7571 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2711.89959743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34142935
PAW double counting = 4103.57778581 -4073.02005304
entropy T*S EENTRO = -0.05182434
eigenvalues EBANDS = -513.42221132
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.69976727 eV
energy without entropy = -116.64794293 energy(sigma->0) = -116.68249249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1353097E-02 (-0.1933487E-04)
number of electron 49.0000002 magnetization
augmentation part 0.9415890 magnetization
Broyden mixing:
rms(total) = 0.20241E-02 rms(broyden)= 0.20234E-02
rms(prec ) = 0.28864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
6.8148 4.1649 2.4969 2.4969 1.6050 0.1764 1.0603 1.0603 1.2011 1.2011
0.9832 0.9832 0.9212 0.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2711.95150445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34076075
PAW double counting = 4104.81539385 -4074.25787106
entropy T*S EENTRO = -0.05196013
eigenvalues EBANDS = -513.37064302
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70112037 eV
energy without entropy = -116.64916023 energy(sigma->0) = -116.68380032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.4437429E-03 (-0.4546452E-05)
number of electron 49.0000002 magnetization
augmentation part 0.9413305 magnetization
Broyden mixing:
rms(total) = 0.18085E-02 rms(broyden)= 0.18056E-02
rms(prec ) = 0.25011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8974
7.5779 4.3267 2.5765 2.5765 1.7675 0.1764 1.1366 1.1366 1.1982 1.1982
1.1869 0.7498 0.9627 0.9627 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2711.98202493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34109929
PAW double counting = 4104.24228548 -4073.68458682
entropy T*S EENTRO = -0.05277734
eigenvalues EBANDS = -513.34026350
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70156411 eV
energy without entropy = -116.64878677 energy(sigma->0) = -116.68397166
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----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1422179E-03 (-0.3446602E-05)
number of electron 49.0000002 magnetization
augmentation part 0.9417113 magnetization
Broyden mixing:
rms(total) = 0.79177E-03 rms(broyden)= 0.78968E-03
rms(prec ) = 0.10002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
7.7624 4.6475 2.7254 2.3919 1.9011 1.9011 0.1764 1.1438 1.1438 1.1866
1.1866 0.7484 1.0383 0.9628 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1458.03247217
-Hartree energ DENC = -2711.93592153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.33892928
PAW double counting = 4103.14350261 -4072.58544367
entropy T*S EENTRO = -0.05229661
eigenvalues EBANDS = -513.38518010
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.70170633 eV
energy without entropy = -116.64940972 energy(sigma->0) = -116.68427412
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----------------------------------------- Iteration 1( 22) ---------------------------------------