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 2024.09.02 13:52:45
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 0.507 0.487 0.713-
2 0.875 0.857 0.053- 24 1.86
3 0.057 0.356 0.602- 30 1.06
4 0.590 0.463 0.214- 9 0.72 31 1.23 7 1.97 5 2.41
5 0.440 0.371 0.316- 4 2.41 27 2.43
6 0.259 0.833 0.723- 14 1.99 26 2.38
7 0.572 0.548 0.311- 32 1.83 31 1.83 4 1.97 9 2.23
8 0.857 0.106 0.212-
9 0.561 0.475 0.154- 4 0.72 31 1.33 7 2.23
10 0.692 0.260 0.276- 27 2.15
11 0.997 0.095 0.559- 28 1.98 22 2.19
12 0.150 0.347 0.090-
13 0.500 0.128 0.378- 33 1.97
14 0.090 0.908 0.753- 6 1.99
15 0.773 0.233 0.887-
16 0.246 0.159 0.192-
17 0.644 0.568 0.963-
18 0.445 0.901 0.026-
19 0.625 0.619 0.632- 29 0.31
20 0.397 0.143 0.959-
21 0.279 0.612 0.204-
22 0.052 0.120 0.752- 11 2.19 28 2.37
23 0.547 0.295 0.646-
24 0.821 0.766 0.078- 2 1.86
25 0.574 0.349 0.998- 27 2.66
26 0.142 0.725 0.669- 6 2.38
27 0.448 0.273 0.181- 10 2.15 5 2.43 25 2.66
28 0.164 0.029 0.631- 11 1.98 22 2.37
29 0.609 0.630 0.649- 19 0.31
30 0.150 0.387 0.648- 3 1.06
31 0.705 0.505 0.194- 4 1.23 9 1.33 7 1.83
32 0.717 0.621 0.325- 7 1.83
33 0.628 0.186 0.497- 13 1.97
34 0.518 0.995 0.687-
35 0.868 0.271 0.050-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.507021240 0.487296910 0.712727750
0.875457610 0.856751560 0.052705490
0.057078100 0.355644290 0.602337640
0.589685230 0.463332240 0.213895410
0.439608450 0.371238940 0.315882290
0.259296910 0.833092760 0.722901500
0.572202070 0.547633320 0.311499970
0.856848690 0.106309160 0.212130050
0.561108200 0.474990100 0.154120230
0.691811990 0.259938810 0.276117500
0.996790440 0.094724860 0.558535720
0.149584110 0.347303130 0.089736450
0.500316580 0.128120670 0.378297150
0.089525080 0.908023710 0.752503590
0.772862050 0.233144980 0.886950550
0.246492540 0.158556710 0.192303460
0.643894340 0.567536520 0.963217490
0.444549750 0.901348960 0.026130410
0.624586580 0.619407980 0.631952750
0.397352830 0.142822830 0.959437030
0.279274980 0.612008430 0.203579170
0.052249110 0.119519020 0.751636690
0.546871730 0.295498470 0.645950610
0.821260390 0.765719950 0.077895990
0.574245270 0.348852820 0.998426600
0.141902400 0.725103040 0.669110860
0.448298410 0.273032010 0.180614640
0.163733440 0.028785460 0.630502310
0.608506980 0.630414710 0.648695940
0.149807310 0.386903690 0.648359140
0.705097780 0.505421650 0.194295520
0.716875150 0.621005510 0.324811250
0.628475960 0.185600180 0.496762090
0.518445530 0.995278740 0.687450500
0.868455780 0.271495850 0.050271820
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)
0.50702124 0.48729691 0.71272775
0.87545761 0.85675156 0.05270549
0.05707810 0.35564429 0.60233764
0.58968523 0.46333224 0.21389541
0.43960845 0.37123894 0.31588229
0.25929691 0.83309276 0.72290150
0.57220207 0.54763332 0.31149997
0.85684869 0.10630916 0.21213005
0.56110820 0.47499010 0.15412023
0.69181199 0.25993881 0.27611750
0.99679044 0.09472486 0.55853572
0.14958411 0.34730313 0.08973645
0.50031658 0.12812067 0.37829715
0.08952508 0.90802371 0.75250359
0.77286205 0.23314498 0.88695055
0.24649254 0.15855671 0.19230346
0.64389434 0.56753652 0.96321749
0.44454975 0.90134896 0.02613041
0.62458658 0.61940798 0.63195275
0.39735283 0.14282283 0.95943703
0.27927498 0.61200843 0.20357917
0.05224911 0.11951902 0.75163669
0.54687173 0.29549847 0.64595061
0.82126039 0.76571995 0.07789599
0.57424527 0.34885282 0.99842660
0.14190240 0.72510304 0.66911086
0.44829841 0.27303201 0.18061464
0.16373344 0.02878546 0.63050231
0.60850698 0.63041471 0.64869594
0.14980731 0.38690369 0.64835914
0.70509778 0.50542165 0.19429552
0.71687515 0.62100551 0.32481125
0.62847596 0.18560018 0.49676209
0.51844553 0.99527874 0.68745050
0.86845578 0.27149585 0.05027182
position of ions in cartesian coordinates (Angst):
3.88535446 9.58176787 7.72401594
6.70871921 16.84639160 0.57118310
0.43739519 6.99306924 6.52768961
4.51881689 9.11054817 2.31804017
3.36876351 7.29970840 3.42329851
1.98701815 16.38118625 7.83427151
4.38484168 10.76816873 3.37580616
6.56611720 2.09036764 2.29890851
4.29982825 9.33977784 1.67024100
5.30142446 5.11120281 2.99235714
7.63850482 1.86258439 6.05299682
1.14627799 6.82905618 0.97249724
3.83397598 2.51924955 4.09970457
0.68603964 17.85456101 8.15507706
5.92251918 4.58435306 9.61211372
1.88889698 3.11771644 2.08404259
4.93422672 11.15952735 10.43863838
3.40662919 17.72331474 0.28318205
4.78626942 12.17948105 6.84863626
3.04495447 2.80833959 10.39766855
2.14011210 12.03398296 2.20624040
0.40039015 2.35011444 8.14568224
4.19073275 5.81041597 7.00033471
6.29340049 15.05642795 0.84417910
4.40049893 6.85952788 10.82020866
1.08741228 14.25777359 7.25132836
3.43535555 5.36865572 1.95736781
1.25470572 0.56601138 6.83291746
4.66304984 12.39590748 7.03008656
1.14798840 7.60772595 7.02643657
5.40323480 9.93815645 2.10563107
5.49348596 12.21089344 3.52006397
4.81607413 3.64947490 5.38353993
3.97289994 19.57026539 7.45007981
6.65506349 5.33845005 0.54480878
--------------------------------------------------------------------------------------------------------
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 186671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. 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 1358
Maximum index for augmentation-charges 1051 (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 : 1424
total energy-change (2. order) : 0.1344735E+04 (-0.3825723E+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 = -276.72099293
-Hartree energ DENC = -2249.76544528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.27984757
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00758895
eigenvalues EBANDS = -171.74753896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1344.73497660 eV
energy without entropy = 1344.74256555 energy(sigma->0) = 1344.73750625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6163903E+03 (-0.5923590E+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 = -276.72099293
-Hartree energ DENC = -2249.76544528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.27984757
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00330293
eigenvalues EBANDS = -788.14210770
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 728.34469388 eV
energy without entropy = 728.34799681 energy(sigma->0) = 728.34579486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) :-0.1575884E+03 (-0.1486958E+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 = -276.72099293
-Hartree energ DENC = -2249.76544528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.27984757
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00380208
eigenvalues EBANDS = -945.73757953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 570.75632706 eV
energy without entropy = 570.75252498 energy(sigma->0) = 570.75505970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2957725E+02 (-0.2878072E+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 = -276.72099293
-Hartree energ DENC = -2249.76544528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.27984757
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00012502
eigenvalues EBANDS = -975.31090182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 541.17907766 eV
energy without entropy = 541.17920269 energy(sigma->0) = 541.17911934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1773877E+01 (-0.1763138E+01)
number of electron 136.0000005 magnetization 0.0921184
augmentation part -8.3673122 magnetization 0.0859858
Broyden mixing:
rms(total) = 0.13677E+03 rms(broyden)= 0.13677E+03
rms(prec ) = 0.13686E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2249.76544528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.27984757
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00013126
eigenvalues EBANDS = -977.08503516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 539.40520061 eV
energy without entropy = 539.40506935 energy(sigma->0) = 539.40515686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.4794159E+02 (-0.2527796E+03)
number of electron 135.9999991 magnetization 0.0692472
augmentation part -7.1243444 magnetization 0.1841308
Broyden mixing:
rms(total) = 0.48029E+02 rms(broyden)= 0.48029E+02
rms(prec ) = 0.48506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7461
0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2542.86334891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.04761566
PAW double counting = 2177864.27600570 -2177308.28628708
entropy T*S EENTRO = -0.00105308
eigenvalues EBANDS = -737.98088294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.46361279 eV
energy without entropy = 491.46466587 energy(sigma->0) = 491.46396382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1015829E+03 (-0.1221154E+03)
number of electron 136.0000029 magnetization 0.0642298
augmentation part -8.3380648 magnetization 0.0522776
Broyden mixing:
rms(total) = 0.29279E+02 rms(broyden)= 0.29279E+02
rms(prec ) = 0.29942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
0.8338 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2431.87902576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.58630230
PAW double counting = 1239657.84113559 -1239101.11547836
entropy T*S EENTRO = -0.01718526
eigenvalues EBANDS = -745.56346918
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 593.04646949 eV
energy without entropy = 593.06365475 energy(sigma->0) = 593.05219791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.6240660E+02 (-0.4545386E+02)
number of electron 136.0000006 magnetization 0.0657586
augmentation part -7.6795457 magnetization 0.0653399
Broyden mixing:
rms(total) = 0.31545E+02 rms(broyden)= 0.31545E+02
rms(prec ) = 0.31612E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4890
0.8222 0.4146 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2400.19512186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.81870863
PAW double counting = 1318520.09262982 -1317963.57630640
entropy T*S EENTRO = -0.05316682
eigenvalues EBANDS = -713.36305214
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.45306874 eV
energy without entropy = 655.50623556 energy(sigma->0) = 655.47079101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1623055E+02 (-0.1590575E+02)
number of electron 135.9999996 magnetization 0.0744123
augmentation part -7.5561133 magnetization 0.0588226
Broyden mixing:
rms(total) = 0.40761E+02 rms(broyden)= 0.40761E+02
rms(prec ) = 0.40791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6845
1.3433 0.7842 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2388.31000510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.53895062
PAW double counting = 1281331.80677194 -1280775.13764177
entropy T*S EENTRO = -0.01543897
eigenvalues EBANDS = -740.94901069
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.22251955 eV
energy without entropy = 639.23795852 energy(sigma->0) = 639.22766587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5917269E+02 (-0.1093701E+02)
number of electron 136.0000001 magnetization 0.0592751
augmentation part -7.6957299 magnetization -0.0054764
Broyden mixing:
rms(total) = 0.46637E+02 rms(broyden)= 0.46637E+02
rms(prec ) = 0.46996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
0.8863 0.8863 0.7533 0.3225 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2377.50951327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.66017634
PAW double counting = 1176563.40070066 -1176006.51711826
entropy T*S EENTRO = 0.04637601
eigenvalues EBANDS = -811.07723802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.04982554 eV
energy without entropy = 580.00344953 energy(sigma->0) = 580.03436687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2015713E+02 (-0.4393054E+01)
number of electron 136.0000003 magnetization 0.0000128
augmentation part -7.6774997 magnetization 0.1214550
Broyden mixing:
rms(total) = 0.47056E+02 rms(broyden)= 0.47056E+02
rms(prec ) = 0.47516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
1.0867 1.0867 0.9790 0.3439 0.3439 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2379.68406043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.91701896
PAW double counting = 1256851.16606858 -1256294.19779017
entropy T*S EENTRO = 0.02528944
eigenvalues EBANDS = -828.86658470
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 559.89269851 eV
energy without entropy = 559.86740908 energy(sigma->0) = 559.88426870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.7980486E+02 (-0.1730687E+02)
number of electron 135.9999992 magnetization -0.0142017
augmentation part -7.0993554 magnetization -0.0202620
Broyden mixing:
rms(total) = 0.33425E+02 rms(broyden)= 0.33424E+02
rms(prec ) = 0.33473E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7289
1.4178 1.4178 0.7770 0.3998 0.3998 0.4453 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2429.30444931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.32838920
PAW double counting = 1765647.35796346 -1765091.26875480
entropy T*S EENTRO = -0.01558398
eigenvalues EBANDS = -701.11002614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.69755478 eV
energy without entropy = 639.71313876 energy(sigma->0) = 639.70274944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2837180E+01 (-0.1001173E+02)
number of electron 135.9999991 magnetization -0.0213682
augmentation part -7.3845546 magnetization 0.1483548
Broyden mixing:
rms(total) = 0.32597E+02 rms(broyden)= 0.32597E+02
rms(prec ) = 0.32686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6797
1.8520 1.2061 0.7499 0.4030 0.4030 0.4168 0.2033 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2446.48179350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.77890188
PAW double counting = 1913479.57202973 -1912923.59236551
entropy T*S EENTRO = 0.06338086
eigenvalues EBANDS = -688.28876944
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.86037503 eV
energy without entropy = 636.79699417 energy(sigma->0) = 636.83924807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5702742E-02 (-0.2171787E+01)
number of electron 135.9999992 magnetization 0.0102679
augmentation part -7.4339633 magnetization -0.3490187
Broyden mixing:
rms(total) = 0.26273E+02 rms(broyden)= 0.26273E+02
rms(prec ) = 0.26373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
1.8505 1.2384 0.7140 0.3966 0.3966 0.4276 0.2310 0.2352 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2449.79468490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.47781861
PAW double counting = 1947110.71474005 -1946554.85067261
entropy T*S EENTRO = -0.01732831
eigenvalues EBANDS = -685.07495261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.86607777 eV
energy without entropy = 636.88340608 energy(sigma->0) = 636.87185387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.2150109E+01 (-0.2111015E+01)
number of electron 135.9999995 magnetization 0.0162421
augmentation part -7.5379798 magnetization -0.1446264
Broyden mixing:
rms(total) = 0.26966E+02 rms(broyden)= 0.26966E+02
rms(prec ) = 0.27089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
1.9557 1.1821 0.6926 0.4451 0.3390 0.3390 0.3167 0.3167 0.2374 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2452.42637540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.16785633
PAW double counting = 1914146.57003559 -1913590.74878187
entropy T*S EENTRO = -0.02271819
eigenvalues EBANDS = -680.55491132
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.01618725 eV
energy without entropy = 639.03890544 energy(sigma->0) = 639.02375998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2790975E+00 (-0.1350486E+00)
number of electron 135.9999995 magnetization 0.0127885
augmentation part -7.5644144 magnetization -0.1532075
Broyden mixing:
rms(total) = 0.22863E+02 rms(broyden)= 0.22863E+02
rms(prec ) = 0.22996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5392
1.9672 1.1756 0.6869 0.4498 0.3509 0.3509 0.2932 0.2932 0.2372 0.0865
0.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2452.63841571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.15443872
PAW double counting = 1912855.61786964 -1912299.81809903
entropy T*S EENTRO = -0.00277375
eigenvalues EBANDS = -680.07565243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.29528475 eV
energy without entropy = 639.29805851 energy(sigma->0) = 639.29620934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.5726736E+00 (-0.1912706E-01)
number of electron 135.9999994 magnetization 0.0187244
augmentation part -7.5609861 magnetization -0.1781204
Broyden mixing:
rms(total) = 0.23500E+02 rms(broyden)= 0.23500E+02
rms(prec ) = 0.23639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5558
1.8957 1.1984 0.6899 0.4015 0.4015 0.4604 0.3736 0.3736 0.2513 0.2390
0.1924 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2451.98144013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.17474906
PAW double counting = 1905096.36377698 -1904540.57670884
entropy T*S EENTRO = -0.01196013
eigenvalues EBANDS = -681.26310240
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 638.72261118 eV
energy without entropy = 638.73457131 energy(sigma->0) = 638.72659789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2526503E+00 (-0.6476761E-01)
number of electron 135.9999995 magnetization 0.0175551
augmentation part -7.5869957 magnetization -0.1763899
Broyden mixing:
rms(total) = 0.22826E+02 rms(broyden)= 0.22825E+02
rms(prec ) = 0.22985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5146
1.8964 1.1977 0.6899 0.4008 0.4008 0.4602 0.3739 0.3739 0.2577 0.2390
0.1918 0.1918 0.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2454.23563919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.02597777
PAW double counting = 1906792.59943269 -1906236.84289040
entropy T*S EENTRO = -0.04175391
eigenvalues EBANDS = -678.84470476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 638.97526143 eV
energy without entropy = 639.01701534 energy(sigma->0) = 638.98917940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7210484E-01 (-0.1965774E-01)
number of electron 135.9999995 magnetization 0.0039517
augmentation part -7.5982735 magnetization -0.1101066
Broyden mixing:
rms(total) = 0.21869E+02 rms(broyden)= 0.21869E+02
rms(prec ) = 0.22030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
2.0526 1.1106 0.5139 0.5584 0.5584 0.6455 0.4431 0.4431 0.4710 0.3403
0.3403 0.2697 0.2377 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2455.21634187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.00618561
PAW double counting = 1910639.62928891 -1910083.88094216
entropy T*S EENTRO = -0.03425951
eigenvalues EBANDS = -677.81098825
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.04736627 eV
energy without entropy = 639.08162578 energy(sigma->0) = 639.05878611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.3759941E+00 (-0.4485051E-01)
number of electron 135.9999995 magnetization 0.0063842
augmentation part -7.5983788 magnetization 0.0628375
Broyden mixing:
rms(total) = 0.21469E+02 rms(broyden)= 0.21469E+02
rms(prec ) = 0.21623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5515
2.0837 1.0984 0.4820 0.5534 0.5534 0.6375 0.4493 0.4493 0.4747 0.3426
0.3426 0.2763 0.2377 0.1731 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2455.31040892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.92228719
PAW double counting = 1923964.05941190 -1923408.34474633
entropy T*S EENTRO = -0.03547173
eigenvalues EBANDS = -677.38993216
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.42336033 eV
energy without entropy = 639.45883206 energy(sigma->0) = 639.43518424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2325501E-01 (-0.5300697E-02)
number of electron 135.9999995 magnetization -0.1026186
augmentation part -7.5993560 magnetization -0.0816183
Broyden mixing:
rms(total) = 0.21587E+02 rms(broyden)= 0.21587E+02
rms(prec ) = 0.21740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5838
1.9926 1.1826 0.6556 0.7163 0.7163 0.5407 0.5407 0.4243 0.4243 0.4160
0.4160 0.3191 0.3191 0.2696 0.2363 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2454.86228286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.92420399
PAW double counting = 1923239.92380599 -1922684.20912653
entropy T*S EENTRO = -0.03731894
eigenvalues EBANDS = -677.85756311
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.40010532 eV
energy without entropy = 639.43742426 energy(sigma->0) = 639.41254497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1066366E+01 (-0.2518928E+00)
number of electron 135.9999997 magnetization 0.1000189
augmentation part -7.6531698 magnetization 0.6742498
Broyden mixing:
rms(total) = 0.20201E+02 rms(broyden)= 0.20201E+02
rms(prec ) = 0.20362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5770
2.1186 1.1197 0.5887 0.5887 0.6829 0.6829 0.5399 0.5399 0.4506 0.4506
0.3996 0.3996 0.3009 0.3009 0.2424 0.2310 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2458.31960995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.60721622
PAW double counting = 1942828.31455094 -1942272.65364995
entropy T*S EENTRO = -0.02430380
eigenvalues EBANDS = -673.61009418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 640.46647161 eV
energy without entropy = 640.49077540 energy(sigma->0) = 640.47457287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1448075E+01 (-0.2353854E+00)
number of electron 135.9999996 magnetization 0.3244356
augmentation part -7.6251068 magnetization 0.1069976
Broyden mixing:
rms(total) = 0.21992E+02 rms(broyden)= 0.21992E+02
rms(prec ) = 0.22116E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
1.9680 0.9265 0.9265 1.2151 0.8525 0.8525 0.5316 0.5316 0.5786 0.4704
0.4704 0.4380 0.3890 0.3890 0.3122 0.2375 0.1708 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2455.17238496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.92985411
PAW double counting = 1876085.66987606 -1875530.02665468
entropy T*S EENTRO = -0.02498717
eigenvalues EBANDS = -674.96824362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 641.91454628 eV
energy without entropy = 641.93953345 energy(sigma->0) = 641.92287534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2621870E+01 (-0.4428836E+00)
number of electron 135.9999996 magnetization 0.4052130
augmentation part -7.6006786 magnetization -0.8769632
Broyden mixing:
rms(total) = 0.25139E+02 rms(broyden)= 0.25139E+02
rms(prec ) = 0.25217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
1.9529 0.9480 0.9480 1.2274 0.8839 0.8839 0.5339 0.5339 0.5912 0.4717
0.4717 0.4313 0.3874 0.3874 0.3105 0.2376 0.1707 0.1881 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2453.60585431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.64317846
PAW double counting = 1801991.64874858 -1801436.09854119
entropy T*S EENTRO = -0.03682940
eigenvalues EBANDS = -674.09472346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.53641653 eV
energy without entropy = 644.57324593 energy(sigma->0) = 644.54869300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1025861E+01 (-0.2435070E+00)
number of electron 135.9999997 magnetization 0.3295463
augmentation part -7.6226271 magnetization -1.5133885
Broyden mixing:
rms(total) = 0.26912E+02 rms(broyden)= 0.26912E+02
rms(prec ) = 0.26975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
1.9528 0.9527 0.9527 1.2306 0.8884 0.8884 0.5329 0.5329 0.5964 0.4710
0.4710 0.4270 0.3879 0.3879 0.3108 0.2375 0.1708 0.1894 0.0791 0.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2455.39978682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.26226536
PAW double counting = 1793777.14620076 -1793221.64993500
entropy T*S EENTRO = -0.02621675
eigenvalues EBANDS = -671.61251362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.56227797 eV
energy without entropy = 645.58849471 energy(sigma->0) = 645.57101688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3592212E+00 (-0.1363621E+00)
number of electron 135.9999997 magnetization 0.4550654
augmentation part -7.6289102 magnetization -0.9893560
Broyden mixing:
rms(total) = 0.26883E+02 rms(broyden)= 0.26883E+02
rms(prec ) = 0.26944E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5851
1.9769 0.9659 0.9659 1.2115 0.8955 0.8955 0.5367 0.5367 0.5750 0.4679
0.4679 0.4504 0.3839 0.3839 0.2291 0.2291 0.3091 0.2383 0.1711 0.1983
0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2455.14646021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.51274843
PAW double counting = 1794808.97394147 -1794253.47817077
entropy T*S EENTRO = -0.04409347
eigenvalues EBANDS = -671.95620654
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.20305681 eV
energy without entropy = 645.24715028 energy(sigma->0) = 645.21775463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.6729644E+00 (-0.2431537E+00)
number of electron 135.9999998 magnetization 0.4362954
augmentation part -7.6299572 magnetization -1.6393291
Broyden mixing:
rms(total) = 0.27072E+02 rms(broyden)= 0.27072E+02
rms(prec ) = 0.27138E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5768
1.9998 0.9437 0.9437 1.2093 0.8980 0.8980 0.5271 0.5271 0.3177 0.5875
0.4667 0.4667 0.4479 0.3841 0.3841 0.2643 0.2643 0.3062 0.2486 0.2336
0.1710 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2456.05465234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.29727623
PAW double counting = 1803183.43360153 -1802627.95361083
entropy T*S EENTRO = -0.00515598
eigenvalues EBANDS = -671.95960846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.53009245 eV
energy without entropy = 644.53524844 energy(sigma->0) = 644.53181111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5988637E-01 (-0.1088304E-01)
number of electron 135.9999998 magnetization 0.3991387
augmentation part -7.6306310 magnetization -1.6395742
Broyden mixing:
rms(total) = 0.27047E+02 rms(broyden)= 0.27047E+02
rms(prec ) = 0.27113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
2.0613 0.9403 0.9403 1.1922 0.8812 0.8812 0.5165 0.5165 0.5786 0.4646
0.4646 0.2675 0.2675 0.4547 0.3788 0.3788 0.2677 0.2677 0.3083 0.2414
0.2263 0.1710 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2456.07299383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.33294386
PAW double counting = 1805228.56403070 -1804673.08520869
entropy T*S EENTRO = -0.00426603
eigenvalues EBANDS = -671.96520698
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.47020608 eV
energy without entropy = 644.47447211 energy(sigma->0) = 644.47162809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8224029E+00 (-0.7888711E-01)
number of electron 135.9999998 magnetization 0.5293515
augmentation part -7.6358051 magnetization -1.5257824
Broyden mixing:
rms(total) = 0.25987E+02 rms(broyden)= 0.25987E+02
rms(prec ) = 0.26064E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5558
2.0674 0.9544 0.9544 1.1873 0.8751 0.8751 0.4001 0.4001 0.5100 0.5100
0.5821 0.4639 0.4639 0.4514 0.3805 0.3805 0.3086 0.3086 0.3058 0.2542
0.2349 0.1710 0.1984 0.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2459.45756320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.33343429
PAW double counting = 1852138.43306170 -1851582.95386294
entropy T*S EENTRO = -0.03367419
eigenvalues EBANDS = -669.37351867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.64780316 eV
energy without entropy = 643.68147735 energy(sigma->0) = 643.65902789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6533522E+00 (-0.7418586E-01)
number of electron 135.9999998 magnetization 0.7936038
augmentation part -7.6558726 magnetization -1.2571123
Broyden mixing:
rms(total) = 0.24809E+02 rms(broyden)= 0.24809E+02
rms(prec ) = 0.24902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5920
2.0621 1.0678 1.0678 1.1522 0.9695 0.9695 0.6127 0.6127 0.5365 0.5365
0.4816 0.4816 0.3394 0.3394 0.5499 0.4994 0.3851 0.3851 0.3342 0.3342
0.3170 0.2374 0.1953 0.1710 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2461.78172974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.07222976
PAW double counting = 1877294.30966856 -1876738.82049492
entropy T*S EENTRO = -0.05131271
eigenvalues EBANDS = -667.95624521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 642.99445098 eV
energy without entropy = 643.04576369 energy(sigma->0) = 643.01155522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1896843E+01 (-0.9135558E+00)
number of electron 135.9999998 magnetization 0.8258710
augmentation part -7.6473717 magnetization -2.0252163
Broyden mixing:
rms(total) = 0.25412E+02 rms(broyden)= 0.25412E+02
rms(prec ) = 0.25492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5688
2.0599 1.0630 1.0630 1.1534 0.9679 0.9679 0.6004 0.6004 0.5368 0.5368
0.4818 0.4818 0.5471 0.5025 0.3390 0.3390 0.3857 0.3857 0.3347 0.3347
0.3171 0.2374 0.1954 0.1710 0.1608 0.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2460.26946579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.99650889
PAW double counting = 1830704.28181878 -1830148.83010861
entropy T*S EENTRO = -0.00036282
eigenvalues EBANDS = -668.66087341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.89129403 eV
energy without entropy = 644.89165685 energy(sigma->0) = 644.89141497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6091057E-01 (-0.5041198E-01)
number of electron 135.9999998 magnetization 0.9134235
augmentation part -7.6321464 magnetization -1.9174366
Broyden mixing:
rms(total) = 0.26073E+02 rms(broyden)= 0.26073E+02
rms(prec ) = 0.26150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5569
2.0521 1.0662 1.0662 1.1576 0.9623 0.9623 0.5974 0.5974 0.5300 0.5300
0.4796 0.4796 0.5280 0.5280 0.3465 0.3465 0.3885 0.3885 0.3373 0.3373
0.3147 0.2374 0.1953 0.1710 0.1737 0.1620 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2460.42603151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.87252107
PAW double counting = 1831495.76862422 -1830940.31932373
entropy T*S EENTRO = 0.00325031
eigenvalues EBANDS = -668.56858838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.95220460 eV
energy without entropy = 644.94895429 energy(sigma->0) = 644.95112116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1401814E+01 (-0.1450265E+00)
number of electron 135.9999997 magnetization 0.9952457
augmentation part -7.6288322 magnetization -1.9850923
Broyden mixing:
rms(total) = 0.26632E+02 rms(broyden)= 0.26632E+02
rms(prec ) = 0.26705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
2.0149 1.0686 1.0686 1.1831 0.9348 0.9348 0.6726 0.6726 0.5444 0.5405
0.5405 0.4009 0.4009 0.5331 0.5331 0.4540 0.4540 0.3602 0.3602 0.3296
0.3296 0.3231 0.2843 0.2843 0.2373 0.1956 0.1710 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2459.20443140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.86479925
PAW double counting = 1815672.44614431 -1815116.98254760
entropy T*S EENTRO = 0.00008556
eigenvalues EBANDS = -669.40722754
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.35401883 eV
energy without entropy = 646.35393328 energy(sigma->0) = 646.35399032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3346869E+00 (-0.1211940E+00)
number of electron 135.9999997 magnetization 1.0376432
augmentation part -7.6133498 magnetization -2.0278204
Broyden mixing:
rms(total) = 0.27734E+02 rms(broyden)= 0.27734E+02
rms(prec ) = 0.27812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5907
2.0957 1.0826 1.0826 1.1681 0.8256 0.8967 0.8967 0.8076 0.8076 0.5810
0.5810 0.4320 0.4320 0.4853 0.4853 0.5408 0.5408 0.4006 0.4006 0.3024
0.3024 0.3185 0.3185 0.2926 0.2926 0.2371 0.1957 0.1710 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2457.53921338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.64293660
PAW double counting = 1802643.81366847 -1802088.32723304
entropy T*S EENTRO = -0.00072302
eigenvalues EBANDS = -671.65102527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.01933192 eV
energy without entropy = 646.02005494 energy(sigma->0) = 646.01957293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1224487E+01 (-0.1304849E+00)
number of electron 135.9999997 magnetization 1.1464554
augmentation part -7.5962969 magnetization -2.0219348
Broyden mixing:
rms(total) = 0.27908E+02 rms(broyden)= 0.27908E+02
rms(prec ) = 0.27985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
2.1897 1.1116 1.1116 0.8771 1.0678 1.0678 1.1097 0.8645 0.8645 0.6119
0.6119 0.4484 0.4484 0.6241 0.5123 0.5123 0.3140 0.3140 0.4180 0.4180
0.4102 0.3825 0.3825 0.3251 0.2901 0.2901 0.2372 0.1957 0.1710 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2458.62233470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.39692155
PAW double counting = 1807076.54725330 -1806521.07874821
entropy T*S EENTRO = -0.01103200
eigenvalues EBANDS = -671.01016690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.79484471 eV
energy without entropy = 644.80587671 energy(sigma->0) = 644.79852204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5252076E+00 (-0.1283010E+01)
number of electron 135.9999998 magnetization 1.1741598
augmentation part -7.6228472 magnetization -2.0751595
Broyden mixing:
rms(total) = 0.25572E+02 rms(broyden)= 0.25572E+02
rms(prec ) = 0.25656E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
2.2020 1.1246 1.1246 1.1466 1.1466 0.8913 1.1156 0.8384 0.8384 0.6089
0.6089 0.4533 0.4533 0.6493 0.5065 0.5065 0.3177 0.3177 0.4101 0.4101
0.4233 0.3558 0.3558 0.3179 0.3042 0.3042 0.2374 0.1710 0.1957 0.2261
0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2466.88554467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.46718697
PAW double counting = 1892488.56836908 -1891933.19916309
entropy T*S EENTRO = -0.02494210
eigenvalues EBANDS = -663.08868995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.26963707 eV
energy without entropy = 644.29457917 energy(sigma->0) = 644.27795110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.4025411E+00 (-0.3014128E+00)
number of electron 136.0000000 magnetization 1.1563566
augmentation part -7.6971225 magnetization -2.2374659
Broyden mixing:
rms(total) = 0.23897E+02 rms(broyden)= 0.23897E+02
rms(prec ) = 0.23990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6008
2.2309 1.1073 1.1073 1.1807 1.1807 0.8817 1.0920 0.8140 0.8140 0.6127
0.6127 0.4571 0.4571 0.6347 0.5245 0.5245 0.2863 0.4346 0.4346 0.3173
0.3173 0.4295 0.3953 0.3953 0.3118 0.3118 0.2994 0.2994 0.2372 0.1957
0.1710 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2469.56627119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.99979175
PAW double counting = 1936682.84140871 -1936127.48904939
entropy T*S EENTRO = -0.02736597
eigenvalues EBANDS = -660.45354704
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.67217814 eV
energy without entropy = 644.69954411 energy(sigma->0) = 644.68130013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3086232E-01 (-0.4288646E-01)
number of electron 136.0000000 magnetization 1.1855518
augmentation part -7.7315945 magnetization -1.9770651
Broyden mixing:
rms(total) = 0.22862E+02 rms(broyden)= 0.22862E+02
rms(prec ) = 0.22958E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
2.2124 1.1409 1.1409 1.1775 1.1775 0.9008 1.1132 0.8549 0.8549 0.6141
0.6141 0.4717 0.4717 0.4473 0.4473 0.5307 0.5307 0.5872 0.4386 0.4386
0.4459 0.4113 0.4113 0.3159 0.3159 0.3188 0.3188 0.2952 0.2952 0.2372
0.1957 0.1710 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2470.45415411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.02738466
PAW double counting = 1933932.98523488 -1933377.64007697
entropy T*S EENTRO = -0.03057539
eigenvalues EBANDS = -659.49679805
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.70304046 eV
energy without entropy = 644.73361585 energy(sigma->0) = 644.71323225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1139430E-01 (-0.9813192E-01)
number of electron 136.0000002 magnetization 0.9013079
augmentation part -7.7807064 magnetization -1.9767312
Broyden mixing:
rms(total) = 0.22394E+02 rms(broyden)= 0.22394E+02
rms(prec ) = 0.22505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
2.1997 1.0909 1.0909 1.1919 1.1919 0.8800 1.1118 0.8197 0.8197 0.5572
0.6151 0.6151 0.4651 0.4651 0.5250 0.5250 0.3983 0.3983 0.5708 0.3152
0.3152 0.4362 0.4362 0.4597 0.4105 0.4105 0.3224 0.3224 0.2943 0.2943
0.2372 0.1957 0.1710 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2473.12134527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.75565610
PAW double counting = 1967248.84877510 -1966693.51276467
entropy T*S EENTRO = -0.05061055
eigenvalues EBANDS = -657.08354713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.69164616 eV
energy without entropy = 644.74225670 energy(sigma->0) = 644.70851634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.7550303E+00 (-0.2885329E+00)
number of electron 136.0000003 magnetization 0.8959941
augmentation part -7.8329955 magnetization -0.6457331
Broyden mixing:
rms(total) = 0.21768E+02 rms(broyden)= 0.21768E+02
rms(prec ) = 0.21898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5881
2.1985 1.0748 1.0748 1.1932 1.1932 0.8433 1.1121 0.7556 0.8167 0.8167
0.6143 0.6143 0.4711 0.4711 0.4302 0.4302 0.5241 0.5241 0.5680 0.3154
0.3154 0.4360 0.4360 0.4655 0.4095 0.4095 0.3225 0.3225 0.2946 0.2946
0.2372 0.1957 0.1710 0.1568 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2474.08474747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.40130175
PAW double counting = 1947070.85813373 -1946515.49839905
entropy T*S EENTRO = -0.03899235
eigenvalues EBANDS = -656.26487204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.93661583 eV
energy without entropy = 643.97560818 energy(sigma->0) = 643.94961328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.3670323E-01 (-0.2702330E-01)
number of electron 136.0000003 magnetization 0.8901271
augmentation part -7.8422625 magnetization -0.6400599
Broyden mixing:
rms(total) = 0.21140E+02 rms(broyden)= 0.21140E+02
rms(prec ) = 0.21273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
2.2326 1.0969 1.0969 1.1833 1.1833 0.8891 1.1064 0.8146 0.8146 0.6111
0.6111 0.4294 0.4294 0.4678 0.4678 0.5250 0.5250 0.5783 0.4264 0.4264
0.4361 0.4361 0.4448 0.4125 0.4125 0.3155 0.3155 0.3208 0.3208 0.2948
0.2948 0.2372 0.1957 0.1710 0.1568 0.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2473.94635370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.39226221
PAW double counting = 1944464.47696283 -1943909.11556661
entropy T*S EENTRO = -0.04072761
eigenvalues EBANDS = -656.37552842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.97331906 eV
energy without entropy = 644.01404666 energy(sigma->0) = 643.98689492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.6355168E-01 (-0.2005789E-02)
number of electron 136.0000003 magnetization 0.8722651
augmentation part -7.8453441 magnetization -0.6047114
Broyden mixing:
rms(total) = 0.21060E+02 rms(broyden)= 0.21060E+02
rms(prec ) = 0.21196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5757
2.2072 1.0709 1.0709 1.2206 1.2206 0.8677 1.1025 0.8194 0.8194 0.5810
0.6228 0.6228 0.4200 0.4200 0.4605 0.4605 0.5214 0.5214 0.5095 0.5095
0.4330 0.4330 0.4068 0.4068 0.3811 0.3811 0.3166 0.3166 0.3226 0.3226
0.2920 0.2920 0.2372 0.1710 0.1957 0.1568 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2474.04667040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.41424518
PAW double counting = 1946203.59996421 -1945648.23812984
entropy T*S EENTRO = -0.03983765
eigenvalues EBANDS = -656.31810852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.90976738 eV
energy without entropy = 643.94960503 energy(sigma->0) = 643.92304660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1210483E+00 (-0.1258974E-01)
number of electron 136.0000003 magnetization 0.8052116
augmentation part -7.8487566 magnetization -0.5295247
Broyden mixing:
rms(total) = 0.21066E+02 rms(broyden)= 0.21066E+02
rms(prec ) = 0.21201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
2.1576 1.2695 1.2695 1.0117 1.0117 0.9672 0.9672 1.1220 0.8264 0.8264
0.5325 0.5325 0.6368 0.6368 0.4638 0.4638 0.5060 0.5060 0.4796 0.4796
0.4992 0.4992 0.4331 0.4331 0.4157 0.4157 0.3162 0.3162 0.3210 0.3210
0.2957 0.2957 0.2372 0.1710 0.1957 0.1568 0.2056 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2474.16153794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.52763355
PAW double counting = 1933565.45007171 -1933010.09874622
entropy T*S EENTRO = -0.03096849
eigenvalues EBANDS = -655.96716458
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.03081571 eV
energy without entropy = 644.06178420 energy(sigma->0) = 644.04113854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3941516E+00 (-0.5929047E-01)
number of electron 136.0000003 magnetization 0.8115107
augmentation part -7.8704020 magnetization -0.2576270
Broyden mixing:
rms(total) = 0.20928E+02 rms(broyden)= 0.20928E+02
rms(prec ) = 0.21060E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5798
2.1441 1.2697 1.2697 0.9676 0.9676 0.9486 0.9486 1.1298 0.8277 0.8277
0.6360 0.6360 0.5021 0.5021 0.4624 0.4624 0.3287 0.5041 0.5041 0.4978
0.4978 0.4899 0.4899 0.4319 0.4319 0.4237 0.4237 0.3163 0.3163 0.3180
0.3180 0.2993 0.2993 0.2372 0.1957 0.1710 0.2289 0.2289 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2474.75867378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.58214374
PAW double counting = 1919696.82348431 -1919141.48701059
entropy T*S EENTRO = -0.02886437
eigenvalues EBANDS = -654.90861924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.42496735 eV
energy without entropy = 644.45383172 energy(sigma->0) = 644.43458880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3669233E+00 (-0.1750152E-01)
number of electron 136.0000003 magnetization 0.8736797
augmentation part -7.8643631 magnetization -0.3803594
Broyden mixing:
rms(total) = 0.21099E+02 rms(broyden)= 0.21099E+02
rms(prec ) = 0.21222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
2.1220 1.2684 1.2684 0.9885 0.9885 1.0010 1.0010 1.1382 0.8409 0.8409
0.5904 0.5904 0.6309 0.6309 0.4571 0.4571 0.4307 0.4307 0.5176 0.5176
0.4846 0.4846 0.3164 0.3164 0.5064 0.4279 0.4279 0.4400 0.4400 0.4390
0.3043 0.3043 0.3207 0.3078 0.2372 0.1957 0.1710 0.2444 0.2444 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2474.26159128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.59323822
PAW double counting = 1905316.40196649 -1904761.06277456
entropy T*S EENTRO = -0.01888471
eigenvalues EBANDS = -655.04038183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.79189066 eV
energy without entropy = 644.81077537 energy(sigma->0) = 644.79818557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.2186416E+00 (-0.7323923E-02)
number of electron 136.0000004 magnetization 0.8749498
augmentation part -7.8662865 magnetization -0.5264740
Broyden mixing:
rms(total) = 0.21067E+02 rms(broyden)= 0.21067E+02
rms(prec ) = 0.21186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5737
2.1163 1.2632 1.2632 1.0092 1.0092 0.9099 0.9099 1.1394 0.8407 0.8407
0.5751 0.5751 0.6299 0.6299 0.4602 0.4602 0.2930 0.5179 0.5179 0.3939
0.3939 0.4827 0.4827 0.3164 0.3164 0.5061 0.4268 0.4268 0.4483 0.4483
0.4241 0.3054 0.3054 0.3233 0.3033 0.2372 0.1957 0.1710 0.2474 0.2474
0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2474.56606022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.47470918
PAW double counting = 1910902.50453048 -1910347.18043453
entropy T*S EENTRO = -0.02181790
eigenvalues EBANDS = -654.61777112
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.01053229 eV
energy without entropy = 645.03235019 energy(sigma->0) = 645.01780493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.9739492E-04 (-0.9130049E-03)
number of electron 136.0000004 magnetization 0.8857307
augmentation part -7.8692397 magnetization -0.5133248
Broyden mixing:
rms(total) = 0.21162E+02 rms(broyden)= 0.21162E+02
rms(prec ) = 0.21280E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5611
2.1175 1.2628 1.2628 1.0102 1.0102 0.9028 0.9028 1.1396 0.8397 0.8397
0.5769 0.5769 0.6299 0.6299 0.3207 0.4601 0.4601 0.5181 0.5181 0.3981
0.3981 0.4828 0.4828 0.3164 0.3164 0.5070 0.4269 0.4269 0.4473 0.4473
0.4244 0.3053 0.3053 0.3231 0.3036 0.2372 0.2472 0.2472 0.1710 0.1957
0.0224 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2474.57320554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.46649294
PAW double counting = 1911273.41088740 -1910718.08692378
entropy T*S EENTRO = -0.02238249
eigenvalues EBANDS = -654.61824253
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.01043490 eV
energy without entropy = 645.03281739 energy(sigma->0) = 645.01789573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3179439E-01 (-0.1646705E-02)
number of electron 136.0000004 magnetization 0.9373750
augmentation part -7.8714250 magnetization -0.3820821
Broyden mixing:
rms(total) = 0.21108E+02 rms(broyden)= 0.21108E+02
rms(prec ) = 0.21229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
2.0886 1.1908 1.3206 1.3206 1.0996 1.0996 0.9379 1.1662 0.8932 0.8932
0.5830 0.5830 0.6008 0.6008 0.6252 0.6252 0.4642 0.4642 0.5222 0.5222
0.4894 0.4894 0.4222 0.4222 0.5101 0.4924 0.4339 0.4339 0.4334 0.4334
0.3164 0.3164 0.3364 0.3364 0.3021 0.3021 0.2902 0.2372 0.1957 0.1710
0.2496 0.2496 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2474.92426794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.41843809
PAW double counting = 1914528.82697307 -1913973.50237918
entropy T*S EENTRO = -0.02343914
eigenvalues EBANDS = -654.34660298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.97864051 eV
energy without entropy = 645.00207965 energy(sigma->0) = 644.98645355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.7259253E-01 (-0.7690807E-01)
number of electron 136.0000004 magnetization 0.9508132
augmentation part -7.8906018 magnetization -0.1965067
Broyden mixing:
rms(total) = 0.20909E+02 rms(broyden)= 0.20909E+02
rms(prec ) = 0.21038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5834
2.0932 1.3028 1.3028 1.0519 1.0519 1.0047 1.0047 1.1603 0.8839 0.8839
0.5583 0.5583 0.5759 0.5759 0.6255 0.6255 0.3771 0.4631 0.4631 0.5178
0.5178 0.4927 0.4927 0.4224 0.4224 0.5216 0.4953 0.4352 0.4352 0.4413
0.4413 0.3163 0.3163 0.3401 0.3401 0.3031 0.3031 0.2923 0.2372 0.1710
0.1957 0.2501 0.2501 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2476.92276598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.04621363
PAW double counting = 1931321.98938093 -1930766.66635360
entropy T*S EENTRO = -0.02749922
eigenvalues EBANDS = -652.64211023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.05123304 eV
energy without entropy = 645.07873226 energy(sigma->0) = 645.06039944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1151913E+00 (-0.4350690E-01)
number of electron 136.0000005 magnetization 2.9804376
augmentation part -7.9293679 magnetization 1.9217577
Broyden mixing:
rms(total) = 0.20467E+02 rms(broyden)= 0.20467E+02
rms(prec ) = 0.20604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
1.6602 1.6602 2.0435 1.5155 1.5155 1.7590 0.9033 0.9033 0.8217 0.8217
0.6495 0.6495 0.7310 0.7310 0.5155 0.5155 0.2344 0.2344 0.5587 0.5587
0.1665 0.1665 0.5169 0.5169 0.4404 0.4404 0.4003 0.4003 0.4564 0.4564
0.2511 0.2511 0.1759 0.1759 0.3629 0.3296 0.3296 0.2796 0.2796 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2477.91748043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.98674831
PAW double counting = 1941260.38475817 -1940705.06630177
entropy T*S EENTRO = -0.02784366
eigenvalues EBANDS = -651.81713699
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.93604178 eV
energy without entropy = 644.96388544 energy(sigma->0) = 644.94532300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1864843E+03 (-0.1921315E+03)
number of electron 136.0000017 magnetization 2.8731388
augmentation part -8.1840447 magnetization -1.4607992
Broyden mixing:
rms(total) = 0.47631E+02 rms(broyden)= 0.47631E+02
rms(prec ) = 0.47697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
1.6639 1.6639 2.0457 1.5183 1.5183 1.7686 0.9008 0.9008 0.8242 0.8242
0.6534 0.6534 0.7295 0.7295 0.5154 0.5154 0.5594 0.5594 0.2345 0.2345
0.5174 0.5174 0.4392 0.4392 0.4036 0.4036 0.1666 0.1666 0.0099 0.4526
0.4526 0.2518 0.2518 0.1761 0.1761 0.3596 0.3308 0.3308 0.2790 0.2790
0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2491.07015065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -190.30149765
PAW double counting = 1406534.80553188 -1405998.43748369
entropy T*S EENTRO = -0.03191173
eigenvalues EBANDS = -899.87958210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.45170082 eV
energy without entropy = 458.48361256 energy(sigma->0) = 458.46233807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3036784E+03 (-0.1392102E+03)
number of electron 136.0000009 magnetization 2.1731278
augmentation part -8.0119188 magnetization -4.2821251
Broyden mixing:
rms(total) = 0.41495E+02 rms(broyden)= 0.41495E+02
rms(prec ) = 0.41532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
2.1163 1.7301 1.7301 1.7788 1.3572 1.3572 0.9099 0.9099 0.8741 0.8741
0.7652 0.7652 0.6543 0.6543 0.5014 0.5014 0.2685 0.2685 0.5684 0.5684
0.1594 0.1594 0.4541 0.4541 0.4089 0.4089 0.5066 0.5066 0.0079 0.4632
0.4632 0.2252 0.2252 0.3460 0.3460 0.3387 0.2839 0.2839 0.1708 0.1708
0.1918 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2490.82611813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -191.85031482
PAW double counting = 1406452.56419624 -1405896.14518441
entropy T*S EENTRO = -0.03150801
eigenvalues EBANDS = -614.94777161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 762.13009402 eV
energy without entropy = 762.16160204 energy(sigma->0) = 762.14059669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1412582E+02 (-0.6267928E+01)
number of electron 136.0000006 magnetization 1.4609128
augmentation part -7.9777063 magnetization -2.7454389
Broyden mixing:
rms(total) = 0.38477E+02 rms(broyden)= 0.38477E+02
rms(prec ) = 0.38513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
1.7563 1.7563 2.1189 1.8835 1.2701 1.2701 0.8692 0.8692 0.9086 0.9086
0.7161 0.7161 0.7487 0.7487 0.5109 0.5109 0.5762 0.5762 0.2218 0.2218
0.4636 0.4636 0.5024 0.5024 0.3996 0.3996 0.4591 0.4591 0.1620 0.1620
0.0079 0.2581 0.2581 0.3427 0.3427 0.1790 0.1790 0.3395 0.2846 0.2846
0.2268 0.2268 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2483.21788812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -200.20265514
PAW double counting = 1330272.67440781 -1329715.21743750
entropy T*S EENTRO = 0.01004330
eigenvalues EBANDS = -629.40898978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 748.00427532 eV
energy without entropy = 747.99423202 energy(sigma->0) = 748.00092755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1859154E+02 (-0.2841087E+01)
number of electron 136.0000006 magnetization 1.2183685
augmentation part -8.0388525 magnetization -2.4862385
Broyden mixing:
rms(total) = 0.36104E+02 rms(broyden)= 0.36104E+02
rms(prec ) = 0.36139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6004
1.7559 1.7559 2.1104 1.8859 1.2711 1.2711 0.9176 0.9176 0.8646 0.8646
0.7092 0.7092 0.7779 0.7779 0.5067 0.5067 0.5828 0.5828 0.1990 0.1990
0.4537 0.4537 0.5065 0.5065 0.4026 0.4026 0.0532 0.0079 0.2296 0.2296
0.4561 0.4561 0.2156 0.2156 0.2690 0.2690 0.1731 0.1731 0.3421 0.3421
0.3422 0.2798 0.2798 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2484.05246921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.22431752
PAW double counting = 1336885.63365031 -1336331.36103983
entropy T*S EENTRO = 0.01111433
eigenvalues EBANDS = -631.96099872
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 729.41273412 eV
energy without entropy = 729.40161979 energy(sigma->0) = 729.40902934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.3761402E+01 (-0.5192062E+00)
number of electron 136.0000007 magnetization -1.7184282
augmentation part -8.1324093 magnetization -4.6193531
Broyden mixing:
rms(total) = 0.34271E+02 rms(broyden)= 0.34271E+02
rms(prec ) = 0.34309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.5185 1.5185 1.7892 1.7892 1.8443 0.9754 0.9754 0.7344 0.7344 0.7255
0.7255 0.4908 0.4908 0.1600 0.4944 0.4944 0.5403 0.5403 0.5975 0.5363
0.5363 0.4633 0.4633 0.5074 0.2235 0.2235 0.3557 0.3557 0.1087 0.1087
0.0079 0.4001 0.2815 0.2815 0.3079 0.1216 0.1995 0.1995 0.1920 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2483.45236278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -215.29010652
PAW double counting = 1349347.40774773 -1348793.12932065
entropy T*S EENTRO = -0.00089715
eigenvalues EBANDS = -633.25052347
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.65133193 eV
energy without entropy = 725.65222907 energy(sigma->0) = 725.65163098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3401419E+02 (-0.1693283E+02)
number of electron 136.0000018 magnetization -3.9921264
augmentation part -8.5242790 magnetization -4.2527629
Broyden mixing:
rms(total) = 0.17262E+02 rms(broyden)= 0.17261E+02
rms(prec ) = 0.17396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
1.6652 1.6652 1.7615 1.7615 1.8441 0.9949 0.9949 0.7025 0.7025 0.7069
0.7069 0.5763 0.5763 0.4507 0.4507 0.1716 0.5638 0.5638 0.5547 0.5547
0.5038 0.5038 0.4377 0.4377 0.4101 0.4101 0.2290 0.2290 0.1004 0.1004
0.0079 0.3915 0.3009 0.3009 0.1189 0.1357 0.2404 0.2404 0.1983 0.2633
0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2489.47412811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.36487453
PAW double counting = 1339165.07830832 -1338610.42995851
entropy T*S EENTRO = -0.02625075
eigenvalues EBANDS = -630.51274682
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 691.63714436 eV
energy without entropy = 691.66339510 energy(sigma->0) = 691.64589461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2487832E+02 (-0.8081768E+01)
number of electron 136.0000017 magnetization -6.1971005
augmentation part -8.4321057 magnetization -4.5665272
Broyden mixing:
rms(total) = 0.24852E+02 rms(broyden)= 0.24852E+02
rms(prec ) = 0.24918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
1.5951 1.5951 1.7766 1.7766 1.8067 0.9945 0.9945 0.7088 0.7088 0.7030
0.7030 0.4683 0.4683 0.6469 0.6469 0.1740 0.6047 0.6047 0.5245 0.5245
0.4634 0.4634 0.1066 0.1066 0.2188 0.2188 0.4489 0.4489 0.3808 0.3808
0.3542 0.3542 0.0079 0.4165 0.1916 0.1916 0.1263 0.3005 0.2174 0.2174
0.2108 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -276.72099293
-Hartree energ DENC = -2473.52464247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.85706746
PAW double counting = 1263708.69171971 -1263154.13153991
entropy T*S EENTRO = -0.00643525
eigenvalues EBANDS = -640.02336009
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.51546928 eV
energy without entropy = 716.52190453 energy(sigma->0) = 716.51761437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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