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 2024.09.01 23:06:26
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 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 = 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 H 15Jun2001 :
energy of atom 3 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 0.873 0.539 0.059- 3 2.34 19 2.34 14 2.40
2 0.877 0.261 0.409- 13 2.34 4 2.36 20 2.36
3 0.120 0.499 0.163- 8 2.31 17 2.34 1 2.34
4 0.127 0.219 0.308- 2 2.36 18 2.37 7 2.42
5 0.873 0.337 0.071- 10 2.34 7 2.43 23 2.43 14 2.45
6 0.872 0.435 0.462- 8 2.38 24 2.38 13 2.39 9 2.45
7 0.125 0.328 0.206- 21 2.39 4 2.42 5 2.43 8 2.45
8 0.125 0.430 0.336- 3 2.31 6 2.38 22 2.45 7 2.45
9 0.878 0.552 0.540- 27 2.34 11 2.34 6 2.45
10 0.871 0.256 0.912- 5 2.34 28 2.37 12 2.37
11 0.115 0.512 0.655- 25 2.26 16 2.33 9 2.34
12 0.123 0.215 0.810- 26 2.35 10 2.37 15 2.40
13 0.875 0.333 0.581- 2 2.34 31 2.38 6 2.39 15 2.39
14 0.875 0.437 0.936- 16 2.40 1 2.40 32 2.40 5 2.45
15 0.129 0.323 0.707- 16 2.37 13 2.39 29 2.39 12 2.40
16 0.131 0.429 0.810- 11 2.33 15 2.37 30 2.38 14 2.40
17 0.373 0.537 0.063- 19 2.34 3 2.34 30 2.37
18 0.376 0.266 0.407- 29 2.35 20 2.37 4 2.37
19 0.625 0.499 0.163- 24 2.32 17 2.34 1 2.34
20 0.625 0.219 0.308- 2 2.36 18 2.37 23 2.42
21 0.373 0.334 0.073- 26 2.32 23 2.39 7 2.39 30 2.43
22 0.372 0.448 0.475- 29 2.38 8 2.45 24 2.45 25 2.59
23 0.621 0.328 0.206- 21 2.39 20 2.42 5 2.43 24 2.45
24 0.619 0.430 0.336- 19 2.32 6 2.38 22 2.45 23 2.45
25 0.377 0.558 0.608- 33 1.62 11 2.26 27 2.27 22 2.59
26 0.371 0.256 0.913- 21 2.32 12 2.35 28 2.36
27 0.640 0.513 0.656- 25 2.27 32 2.34 9 2.34
28 0.621 0.215 0.810- 26 2.36 10 2.37 31 2.40
29 0.375 0.341 0.576- 18 2.35 22 2.38 15 2.39 31 2.39
30 0.375 0.436 0.945- 17 2.37 16 2.38 32 2.39 21 2.43
31 0.622 0.323 0.707- 32 2.38 13 2.38 29 2.39 28 2.40
32 0.620 0.430 0.809- 27 2.34 31 2.38 30 2.39 14 2.40
33 0.340 0.627 0.532- 34 0.95 25 1.62
34 0.401 0.664 0.495- 33 0.95
35 0.376 0.870 0.505-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.872706770 0.539037180 0.058983690
0.876512440 0.260843950 0.409197100
0.120127460 0.499283230 0.162634870
0.127201540 0.219208770 0.307949490
0.873232290 0.337072960 0.070921660
0.872464600 0.435176890 0.462288800
0.124890420 0.328365670 0.205744790
0.125137980 0.430252950 0.335624270
0.877721130 0.552027310 0.540130390
0.871426490 0.256328530 0.912340350
0.114962310 0.511545290 0.655388650
0.122527230 0.214573140 0.809517460
0.875192370 0.332960590 0.580776250
0.875189530 0.437492420 0.936369810
0.128693380 0.322638960 0.707172260
0.130976190 0.429271280 0.809730830
0.372697900 0.537316730 0.063374490
0.376480560 0.265924200 0.406520210
0.624910680 0.499168830 0.162550720
0.625416820 0.219298550 0.307933630
0.373175120 0.334124860 0.073126720
0.372060960 0.448372790 0.474708840
0.621303280 0.328450440 0.205813850
0.619404020 0.430374480 0.335938780
0.376817110 0.557755710 0.607677970
0.371116420 0.255767790 0.912879630
0.640370920 0.512723570 0.655529640
0.620583960 0.214617750 0.809826090
0.375130480 0.340722710 0.575503560
0.375301130 0.435612730 0.945267690
0.621868780 0.322663590 0.707096580
0.619588280 0.429662410 0.809245590
0.339806050 0.627263620 0.531523050
0.400552900 0.664138710 0.494641750
0.376101390 0.870189860 0.504688460
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
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.134E-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 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.87270677 0.53903718 0.05898369
0.87651244 0.26084395 0.40919710
0.12012746 0.49928323 0.16263487
0.12720154 0.21920877 0.30794949
0.87323229 0.33707296 0.07092166
0.87246460 0.43517689 0.46228880
0.12489042 0.32836567 0.20574479
0.12513798 0.43025295 0.33562427
0.87772113 0.55202731 0.54013039
0.87142649 0.25632853 0.91234035
0.11496231 0.51154529 0.65538865
0.12252723 0.21457314 0.80951746
0.87519237 0.33296059 0.58077625
0.87518953 0.43749242 0.93636981
0.12869338 0.32263896 0.70717226
0.13097619 0.42927128 0.80973083
0.37269790 0.53731673 0.06337449
0.37648056 0.26592420 0.40652021
0.62491068 0.49916883 0.16255072
0.62541682 0.21929855 0.30793363
0.37317512 0.33412486 0.07312672
0.37206096 0.44837279 0.47470884
0.62130328 0.32845044 0.20581385
0.61940402 0.43037448 0.33593878
0.37681711 0.55775571 0.60767797
0.37111642 0.25576779 0.91287963
0.64037092 0.51272357 0.65552964
0.62058396 0.21461775 0.80982609
0.37513048 0.34072271 0.57550356
0.37530113 0.43561273 0.94526769
0.62186878 0.32266359 0.70709658
0.61958828 0.42966241 0.80924559
0.33980605 0.62726362 0.53152305
0.40055290 0.66413871 0.49464175
0.37610139 0.87018986 0.50468846
position of ions in cartesian coordinates (Angst):
6.68763925 10.59914197 0.63922158
6.71680248 5.12900067 4.43457536
0.92054874 9.81745608 1.76251637
0.97475812 4.31032397 3.33732869
6.69166636 6.62789932 0.76859647
6.68578348 8.55692671 5.00994392
0.95704778 6.45668701 2.22970978
0.95894485 8.46010678 3.63724748
6.72606479 10.85456820 5.85353347
6.67782834 5.04021352 9.88726958
0.88096768 10.05856619 7.10261720
0.93893842 4.21917311 8.77295119
6.70668665 6.54703738 6.29402322
6.70666489 8.60245720 10.14768309
0.98619024 6.34408213 7.66380965
1.00368364 8.44080411 8.77526353
2.85602128 10.56531259 0.68680583
2.88500818 5.22889414 4.40556521
4.78875303 9.81520662 1.76160442
4.79263163 4.31208932 3.33715681
2.85967826 6.56993053 0.79249328
2.85114034 8.81639901 5.14454312
4.76110916 6.45835385 2.23045820
4.74655495 8.46249644 3.64065590
2.88758720 10.96720630 6.58556416
2.84390224 5.02918763 9.89311390
4.90722640 10.08173483 7.10414515
4.75559694 4.22005028 8.77629589
2.87466238 6.69966472 6.23688171
2.87597009 8.56549667 10.24411173
4.76544265 6.34456644 7.66298948
4.74796695 8.44849493 8.77000486
2.60396774 12.33394729 5.76025349
3.06947693 13.05902587 5.36056125
2.88210256 17.11063024 5.46944006
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 1037 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6095624E+03 (-0.3883923E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10762.04632096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.14668850
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00392870
eigenvalues EBANDS = -144.57463857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.56244205 eV
energy without entropy = 609.56637076 energy(sigma->0) = 609.56375162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7063598E+03 (-0.6840405E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10762.04632096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.14668850
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00150637
eigenvalues EBANDS = -850.93984466
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79732896 eV
energy without entropy = -96.79883533 energy(sigma->0) = -96.79783109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7509780E+02 (-0.7383716E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10762.04632096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.14668850
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01105544
eigenvalues EBANDS = -926.02507899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.89512510 eV
energy without entropy = -171.88406966 energy(sigma->0) = -171.89143995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3192048E+01 (-0.3172361E+01)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10762.04632096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.14668850
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00545017
eigenvalues EBANDS = -929.22273269
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.08717354 eV
energy without entropy = -175.08172337 energy(sigma->0) = -175.08535681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.9863053E-01 (-0.9857800E-01)
number of electron 135.9999937 magnetization 0.2233231
augmentation part -6.8906381 magnetization -0.6562733
Broyden mixing:
rms(total) = 0.20193E+01 rms(broyden)= 0.20189E+01
rms(prec ) = 0.21360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10762.04632096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.14668850
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00546458
eigenvalues EBANDS = -929.32134882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.18580407 eV
energy without entropy = -175.18033949 energy(sigma->0) = -175.18398255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.7210538E+01 (-0.4161355E+01)
number of electron 135.9999945 magnetization 0.4000669
augmentation part -6.9433036 magnetization -0.5854163
Broyden mixing:
rms(total) = 0.11361E+01 rms(broyden)= 0.11360E+01
rms(prec ) = 0.11845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
1.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10832.10539372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.87514877
PAW double counting = 5985.26789676 -5425.60458674
entropy T*S EENTRO = 0.01878240
eigenvalues EBANDS = -857.84223247
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.97526636 eV
energy without entropy = -167.99404876 energy(sigma->0) = -167.98152716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2634674E+00 (-0.4504577E+00)
number of electron 135.9999946 magnetization 0.5460850
augmentation part -6.9142824 magnetization -0.4421501
Broyden mixing:
rms(total) = 0.42344E+00 rms(broyden)= 0.42339E+00
rms(prec ) = 0.44629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
0.9897 2.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10885.28820274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.96331611
PAW double counting = 9749.43215930 -9190.96182472
entropy T*S EENTRO = 0.01871908
eigenvalues EBANDS = -806.64168472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.23873371 eV
energy without entropy = -168.25745280 energy(sigma->0) = -168.24497341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.7867528E+00 (-0.7966574E-01)
number of electron 135.9999946 magnetization 0.6302334
augmentation part -6.8990377 magnetization -0.3585455
Broyden mixing:
rms(total) = 0.13052E+00 rms(broyden)= 0.13051E+00
rms(prec ) = 0.14560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
2.2336 1.1147 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10907.05482743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.43175379
PAW double counting = 11653.18697003 -11094.84408639
entropy T*S EENTRO = 0.03760495
eigenvalues EBANDS = -786.08481009
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.02548654 eV
energy without entropy = -169.06309149 energy(sigma->0) = -169.03802152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4774015E+00 (-0.2957003E-01)
number of electron 135.9999945 magnetization 0.6958950
augmentation part -6.8735722 magnetization -0.2920701
Broyden mixing:
rms(total) = 0.86031E-01 rms(broyden)= 0.85999E-01
rms(prec ) = 0.97938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
2.3394 1.1929 1.1929 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10916.35240939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.31137513
PAW double counting = 12027.04654998 -11468.82077511
entropy T*S EENTRO = 0.02879153
eigenvalues EBANDS = -777.25908611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.50288806 eV
energy without entropy = -169.53167959 energy(sigma->0) = -169.51248524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9399300E-01 (-0.7812659E-02)
number of electron 135.9999946 magnetization 0.7727412
augmentation part -6.8810231 magnetization -0.2149356
Broyden mixing:
rms(total) = 0.43995E-01 rms(broyden)= 0.43978E-01
rms(prec ) = 0.53700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
2.3088 1.6135 1.1533 0.9563 0.6742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10923.87207757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.14889447
PAW double counting = 12097.51201289 -11539.25244004
entropy T*S EENTRO = 0.03160304
eigenvalues EBANDS = -770.03250110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.59688106 eV
energy without entropy = -169.62848411 energy(sigma->0) = -169.60741541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2201270E+00 (-0.3455619E-02)
number of electron 135.9999946 magnetization 0.8268032
augmentation part -6.8874821 magnetization -0.1606938
Broyden mixing:
rms(total) = 0.31620E-01 rms(broyden)= 0.31614E-01
rms(prec ) = 0.39251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
2.3340 2.3340 1.0035 1.0035 0.8209 0.6664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10929.17426244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.22547388
PAW double counting = 12043.44644646 -11485.15846689
entropy T*S EENTRO = 0.03360858
eigenvalues EBANDS = -764.90427611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.81700808 eV
energy without entropy = -169.85061666 energy(sigma->0) = -169.82821094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5346317E-01 (-0.8425285E-03)
number of electron 135.9999946 magnetization 0.8714537
augmentation part -6.8849682 magnetization -0.1160688
Broyden mixing:
rms(total) = 0.14852E-01 rms(broyden)= 0.14847E-01
rms(prec ) = 0.21731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
2.5830 2.5830 1.1351 1.1351 1.0644 0.6991 0.6395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10932.57778697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.26930785
PAW double counting = 11988.67998888 -11430.33626603
entropy T*S EENTRO = 0.03188771
eigenvalues EBANDS = -761.56440318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.87047126 eV
energy without entropy = -169.90235896 energy(sigma->0) = -169.88110049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.9585560E-01 (-0.9752321E-03)
number of electron 135.9999946 magnetization 0.9071138
augmentation part -6.8804104 magnetization -0.0803024
Broyden mixing:
rms(total) = 0.13508E-01 rms(broyden)= 0.13499E-01
rms(prec ) = 0.17898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
2.6779 2.6779 0.9811 0.9811 1.2489 1.0759 0.7066 0.6314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10935.64604861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.29409716
PAW double counting = 11961.37558376 -11403.04525448
entropy T*S EENTRO = 0.03177018
eigenvalues EBANDS = -758.55369674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.96632686 eV
energy without entropy = -169.99809704 energy(sigma->0) = -169.97691692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4607308E-01 (-0.4304789E-03)
number of electron 135.9999946 magnetization 0.9448643
augmentation part -6.8803257 magnetization -0.0422855
Broyden mixing:
rms(total) = 0.72339E-02 rms(broyden)= 0.72326E-02
rms(prec ) = 0.11166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
2.7736 2.7736 1.7909 1.0528 1.0528 1.1500 0.7861 0.7362 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10938.18467369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.29317398
PAW double counting = 11943.64805059 -11385.31916545
entropy T*S EENTRO = 0.03256352
eigenvalues EBANDS = -756.06141712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.01239994 eV
energy without entropy = -170.04496346 energy(sigma->0) = -170.02325445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4027996E-01 (-0.5317141E-03)
number of electron 135.9999946 magnetization 0.9682099
augmentation part -6.8811868 magnetization -0.0185005
Broyden mixing:
rms(total) = 0.64748E-02 rms(broyden)= 0.64709E-02
rms(prec ) = 0.87585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
3.3907 2.3269 2.3269 1.3003 1.0232 1.0232 0.9331 0.7106 0.7106 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10940.74873803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.28928076
PAW double counting = 11945.83887887 -11387.51335341
entropy T*S EENTRO = 0.03231536
eigenvalues EBANDS = -753.53791811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.05267990 eV
energy without entropy = -170.08499526 energy(sigma->0) = -170.06345169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1599751E-01 (-0.2159423E-03)
number of electron 135.9999946 magnetization 0.9920069
augmentation part -6.8809130 magnetization 0.0056017
Broyden mixing:
rms(total) = 0.45062E-02 rms(broyden)= 0.45013E-02
rms(prec ) = 0.61765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
4.5404 2.3998 2.3998 1.6580 1.0417 1.0417 1.0281 1.0281 0.6906 0.6896
0.6199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10942.08206692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.29305702
PAW double counting = 11946.16063225 -11387.83349399
entropy T*S EENTRO = 0.03239264
eigenvalues EBANDS = -752.21850055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.06867741 eV
energy without entropy = -170.10107005 energy(sigma->0) = -170.07947495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9593581E-02 (-0.1788118E-03)
number of electron 135.9999946 magnetization 0.9990987
augmentation part -6.8799717 magnetization 0.0129605
Broyden mixing:
rms(total) = 0.24901E-02 rms(broyden)= 0.24821E-02
rms(prec ) = 0.34961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
4.9902 2.4575 2.4575 1.6685 1.0461 1.0461 1.2492 0.9549 0.6957 0.6957
0.6743 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10943.28196220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.30659244
PAW double counting = 11940.44648808 -11382.11557938
entropy T*S EENTRO = 0.03238576
eigenvalues EBANDS = -751.01842699
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.07827099 eV
energy without entropy = -170.11065674 energy(sigma->0) = -170.08906624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4873727E-02 (-0.3466297E-04)
number of electron 135.9999946 magnetization 1.0033579
augmentation part -6.8795065 magnetization 0.0174577
Broyden mixing:
rms(total) = 0.24250E-02 rms(broyden)= 0.24240E-02
rms(prec ) = 0.30904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
5.4767 2.6026 2.6026 1.9011 1.4759 1.0302 1.0302 0.9991 0.8179 0.8179
0.6129 0.6663 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10943.69828145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.30140313
PAW double counting = 11943.23063514 -11384.89975587
entropy T*S EENTRO = 0.03227589
eigenvalues EBANDS = -750.60228403
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.07339726 eV
energy without entropy = -170.10567315 energy(sigma->0) = -170.08415589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.4166692E-02 (-0.1415995E-04)
number of electron 135.9999946 magnetization 1.0056384
augmentation part -6.8797623 magnetization 0.0198976
Broyden mixing:
rms(total) = 0.10055E-02 rms(broyden)= 0.10010E-02
rms(prec ) = 0.14957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
6.2354 3.0855 2.5200 1.9618 1.6798 1.0466 1.0466 1.0391 1.0391 0.7644
0.7644 0.7319 0.6170 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10943.97747778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.30491939
PAW double counting = 11947.75674525 -11389.42692184
entropy T*S EENTRO = 0.03226173
eigenvalues EBANDS = -750.32266810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.07756395 eV
energy without entropy = -170.10982569 energy(sigma->0) = -170.08831787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5279819E-03 (-0.1110815E-04)
number of electron 135.9999946 magnetization 1.0051917
augmentation part -6.8800944 magnetization 0.0196176
Broyden mixing:
rms(total) = 0.85238E-03 rms(broyden)= 0.85103E-03
rms(prec ) = 0.10566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6799
6.7963 3.3468 2.3928 1.9930 1.9930 1.0439 1.0439 1.1579 1.1579 0.7730
0.7730 0.7868 0.6755 0.6198 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10944.17452114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.30616505
PAW double counting = 11949.21884350 -11390.89012158
entropy T*S EENTRO = 0.03229302
eigenvalues EBANDS = -750.12383687
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.07809194 eV
energy without entropy = -170.11038496 energy(sigma->0) = -170.08885628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.5693230E-03 (-0.1774865E-05)
number of electron 135.9999946 magnetization 1.0037772
augmentation part -6.8801230 magnetization 0.0183187
Broyden mixing:
rms(total) = 0.65839E-03 rms(broyden)= 0.65829E-03
rms(prec ) = 0.78050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
7.0054 3.4793 2.2977 2.2977 2.2226 1.0497 1.0497 1.1654 1.1654 0.9467
0.9467 0.7099 0.7099 0.6225 0.6522 0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 7448.07762849
-Hartree energ DENC = -10944.23048341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.30589236
PAW double counting = 11948.20845428 -11389.87993951
entropy T*S EENTRO = 0.03228424
eigenvalues EBANDS = -750.06736202
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.07752261 eV
energy without entropy = -170.10980685 energy(sigma->0) = -170.08828403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------