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 01:26:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.928 0.527 0.106- 19 2.31 14 2.39 3 2.43
2 0.851 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.195- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.093 0.284 0.334- 18 2.29 2 2.34 7 2.35 8 2.60
5 0.819 0.331 0.027- 14 2.34 7 2.35 23 2.35 10 2.37
6 0.956 0.421 0.517- 8 2.34 13 2.37 24 2.39 11 2.42 9 2.62
7 0.083 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.406 0.390- 3 2.31 6 2.34 22 2.38 4 2.60
9 0.832 0.545 0.526- 11 2.35 27 2.36 6 2.62
10 0.773 0.243 0.881- 5 2.37 28 2.37 12 2.40 31 2.47
11 0.062 0.509 0.653- 9 2.35 16 2.35 6 2.42 25 2.43
12 0.015 0.206 0.760- 26 2.35 10 2.40 15 2.52
13 0.903 0.310 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.442 0.955- 16 2.32 5 2.34 32 2.35 1 2.39
15 0.140 0.324 0.737- 29 2.33 16 2.37 13 2.40 26 2.50 12 2.52
16 0.099 0.434 0.820- 14 2.32 30 2.34 11 2.35 15 2.37
17 0.422 0.463 0.121- 19 2.29 30 2.32 3 2.35 23 2.52
18 0.365 0.288 0.422- 4 2.29 29 2.32 20 2.35
19 0.690 0.481 0.208- 17 2.29 1 2.31 24 2.34
20 0.642 0.314 0.343- 18 2.35 23 2.35 24 2.39 2 2.43
21 0.326 0.317 0.011- 7 2.34 26 2.34 30 2.37 23 2.38
22 0.434 0.438 0.521- 24 2.36 8 2.38 29 2.42 25 2.46 27 2.50
23 0.564 0.348 0.143- 5 2.35 20 2.35 21 2.38 17 2.52
24 0.692 0.429 0.402- 19 2.34 22 2.36 6 2.39 20 2.39
25 0.319 0.554 0.550- 35 1.72 11 2.43 22 2.46 27 2.55
26 0.274 0.232 0.865- 21 2.34 12 2.35 28 2.40 15 2.50
27 0.599 0.518 0.658- 35 1.69 32 2.36 9 2.36 22 2.50 25 2.55
28 0.538 0.208 0.754- 10 2.37 26 2.40 31 2.52
29 0.396 0.329 0.622- 18 2.32 15 2.33 31 2.37 22 2.42
30 0.368 0.426 0.921- 32 2.31 17 2.32 16 2.34 21 2.37
31 0.667 0.325 0.726- 13 2.32 29 2.37 32 2.39 10 2.47 28 2.52
32 0.629 0.436 0.815- 30 2.31 14 2.35 27 2.36 31 2.39
33 0.656 0.705 0.623- 34 0.72
34 0.670 0.717 0.561- 33 0.72
35 0.454 0.582 0.666- 27 1.69 25 1.72
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)
0.927833010 0.527252440 0.106079970
0.850828740 0.233292220 0.428300850
0.135861000 0.448269100 0.195351910
0.092931300 0.284118260 0.334361610
0.819265190 0.331464830 0.027142350
0.955882070 0.421042550 0.517424980
0.082687780 0.333499120 0.137426890
0.198561580 0.405968900 0.389626810
0.831630040 0.545343040 0.525824890
0.772678470 0.243301330 0.881429420
0.062414940 0.509421210 0.653087680
0.015251250 0.205615060 0.759570260
0.902711660 0.310099510 0.593968120
0.864104940 0.442159970 0.954687770
0.140356370 0.323557540 0.736753220
0.099055990 0.434096430 0.819852260
0.421543910 0.462718410 0.121312010
0.364519340 0.287662010 0.422185290
0.690190370 0.481118210 0.207744870
0.641896800 0.313563320 0.342922540
0.326381160 0.317384700 0.011296490
0.434096150 0.438242910 0.520880540
0.563628760 0.347769120 0.142610860
0.691590130 0.429075030 0.401780170
0.319079960 0.553952770 0.549631170
0.273743600 0.231852280 0.865195340
0.598614240 0.517562290 0.658416750
0.537788520 0.208326500 0.753577400
0.396390460 0.329402810 0.621559440
0.367813110 0.426021630 0.921037440
0.667488640 0.325312630 0.726091960
0.629111440 0.435532900 0.815397330
0.655875150 0.705209050 0.622660570
0.669615610 0.717149980 0.560910550
0.454038570 0.582314070 0.665792510
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= 104
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 2 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-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 36
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)
0.92783301 0.52725244 0.10607997
0.85082874 0.23329222 0.42830085
0.13586100 0.44826910 0.19535191
0.09293130 0.28411826 0.33436161
0.81926519 0.33146483 0.02714235
0.95588207 0.42104255 0.51742498
0.08268778 0.33349912 0.13742689
0.19856158 0.40596890 0.38962681
0.83163004 0.54534304 0.52582489
0.77267847 0.24330133 0.88142942
0.06241494 0.50942121 0.65308768
0.01525125 0.20561506 0.75957026
0.90271166 0.31009951 0.59396812
0.86410494 0.44215997 0.95468777
0.14035637 0.32355754 0.73675322
0.09905599 0.43409643 0.81985226
0.42154391 0.46271841 0.12131201
0.36451934 0.28766201 0.42218529
0.69019037 0.48111821 0.20774487
0.64189680 0.31356332 0.34292254
0.32638116 0.31738470 0.01129649
0.43409615 0.43824291 0.52088054
0.56362876 0.34776912 0.14261086
0.69159013 0.42907503 0.40178017
0.31907996 0.55395277 0.54963117
0.27374360 0.23185228 0.86519534
0.59861424 0.51756229 0.65841675
0.53778852 0.20832650 0.75357740
0.39639046 0.32940281 0.62155944
0.36781311 0.42602163 0.92103744
0.66748864 0.32531263 0.72609196
0.62911144 0.43553290 0.81539733
0.65587515 0.70520905 0.62266057
0.66961561 0.71714998 0.56091055
0.45403857 0.58231407 0.66579251
position of ions in cartesian coordinates (Angst):
7.11007714 10.36741745 1.14961622
6.51998572 4.58724825 4.64160767
1.04111643 8.81436014 2.11707944
0.71214185 5.58664576 3.62356370
6.27811108 6.51762610 0.29414870
7.32501989 8.27900176 5.60746904
0.63364473 6.55762655 1.48933094
1.52159724 7.98260708 4.22248704
6.37286416 10.72313473 5.69850105
5.92111238 4.78405838 9.55227980
0.47829193 10.01680019 7.07768099
0.11687185 4.04302949 8.23166040
6.91756972 6.09751768 6.43698695
6.62172257 8.69423571 10.34619958
1.07556490 6.36214426 7.98438620
0.75907596 8.53568151 8.88495210
3.23033314 9.09847837 1.31468979
2.79334815 5.65632687 4.57533176
5.28899782 9.46027548 2.25138517
4.91891937 6.16562692 3.71634073
2.50109147 6.24076709 0.12242300
3.32652221 8.61721416 5.64491784
4.31914355 6.83821898 1.54551097
5.29972433 8.43694522 4.35419617
2.44514164 10.89242871 5.95649589
2.09772458 4.55893457 9.37634685
4.58724078 10.17687906 7.13543351
4.12112721 4.09634480 8.16671421
3.03757973 6.47708039 6.73600126
2.81858864 8.37690591 9.98152221
5.11503220 6.39665477 7.86884735
4.82094388 8.56392697 8.83667287
5.02603686 13.86659607 6.74793449
5.13133138 14.10139177 6.07873347
3.47934297 11.45009979 7.21536654
--------------------------------------------------------------------------------------------------------
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 655267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4130 (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 : 1664
total energy-change (2. order) : 0.6102777E+03 (-0.3899779E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12257.42789260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.05324328
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00128919
eigenvalues EBANDS = -187.72594868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.27770836 eV
energy without entropy = 610.27899755 energy(sigma->0) = 610.27813809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6967486E+03 (-0.6604196E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12257.42789260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.05324328
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02431210
eigenvalues EBANDS = -884.45153108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.47089695 eV
energy without entropy = -86.44658485 energy(sigma->0) = -86.46279292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7575615E+02 (-0.7397474E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12257.42789260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.05324328
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02616637
eigenvalues EBANDS = -960.20582670
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.22704684 eV
energy without entropy = -162.20088047 energy(sigma->0) = -162.21832472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3058741E+01 (-0.3037318E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12257.42789260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.05324328
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02890494
eigenvalues EBANDS = -963.26182927
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.28578799 eV
energy without entropy = -165.25688304 energy(sigma->0) = -165.27615300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1432171E+00 (-0.1431372E+00)
number of electron 136.0000024 magnetization 30.2959319
augmentation part -6.9897053 magnetization 27.0796369
Broyden mixing:
rms(total) = 0.25381E+01 rms(broyden)= 0.25379E+01
rms(prec ) = 0.26765E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12257.42789260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.05324328
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02906758
eigenvalues EBANDS = -963.40488369
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.42900505 eV
energy without entropy = -165.39993747 energy(sigma->0) = -165.41931585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2757523E+02 (-0.5949549E+01)
number of electron 136.0000020 magnetization 24.6888652
augmentation part -7.0274159 magnetization 21.2043016
Broyden mixing:
rms(total) = 0.15938E+01 rms(broyden)= 0.15938E+01
rms(prec ) = 0.16823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12366.03200173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.82495548
PAW double counting = 6212.38644498 -5653.01873918
entropy T*S EENTRO = -0.01354512
eigenvalues EBANDS = -843.46677606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.85377099 eV
energy without entropy = -137.84022588 energy(sigma->0) = -137.84925595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2006436E+03 (-0.4097334E+02)
number of electron 136.0000027 magnetization 24.2743775
augmentation part -7.0811637 magnetization 24.1273262
Broyden mixing:
rms(total) = 0.44202E+01 rms(broyden)= 0.43388E+01
rms(prec ) = 0.46218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
1.0437 0.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12464.59550225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.33475622
PAW double counting = 10091.04969001 -9532.84960418
entropy T*S EENTRO = 0.00102300
eigenvalues EBANDS = -949.88399071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.49733877 eV
energy without entropy = -338.49836177 energy(sigma->0) = -338.49767977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2048769E+03 (-0.2083325E+03)
number of electron 136.0000012 magnetization 21.0262546
augmentation part -7.0800460 magnetization 18.5966677
Broyden mixing:
rms(total) = 0.13256E+01 rms(broyden)= 0.11320E+01
rms(prec ) = 0.11727E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
1.4530 0.6496 0.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12461.48293675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.74231363
PAW double counting = 10262.38487899 -9703.82442023
entropy T*S EENTRO = -0.03328350
eigenvalues EBANDS = -752.03818243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.62045595 eV
energy without entropy = -133.58717246 energy(sigma->0) = -133.60936146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.8036671E+01 (-0.5905742E+00)
number of electron 136.0000013 magnetization 16.7341512
augmentation part -7.0251986 magnetization 14.4643228
Broyden mixing:
rms(total) = 0.85885E+00 rms(broyden)= 0.84753E+00
rms(prec ) = 0.87974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
1.9226 0.9474 0.6213 0.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12480.72118595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.06420657
PAW double counting = 11685.46051576 -11126.94746290
entropy T*S EENTRO = -0.02867815
eigenvalues EBANDS = -738.47191047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.65712669 eV
energy without entropy = -141.62844855 energy(sigma->0) = -141.64756731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.6717534E+01 (-0.6076140E+00)
number of electron 136.0000014 magnetization 12.9182076
augmentation part -6.9336735 magnetization 11.2798181
Broyden mixing:
rms(total) = 0.64987E+00 rms(broyden)= 0.64929E+00
rms(prec ) = 0.67440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
2.3973 0.0969 0.9882 0.9882 0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12503.46553646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.32189463
PAW double counting = 12846.66853345 -12289.82374575
entropy T*S EENTRO = -0.01571462
eigenvalues EBANDS = -718.53210388
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.37466029 eV
energy without entropy = -148.35894567 energy(sigma->0) = -148.36942208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3350221E+01 (-0.2234670E+00)
number of electron 136.0000014 magnetization 8.7205323
augmentation part -6.9152356 magnetization 7.6980147
Broyden mixing:
rms(total) = 0.49770E+00 rms(broyden)= 0.49767E+00
rms(prec ) = 0.51723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.8523 1.1677 1.1677 0.0969 0.7646 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12526.02169023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.01803189
PAW double counting = 13564.26965086 -13006.38509915
entropy T*S EENTRO = 0.00580700
eigenvalues EBANDS = -698.69131909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.72488091 eV
energy without entropy = -151.73068791 energy(sigma->0) = -151.72681657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1023174E+02 (-0.8347694E+00)
number of electron 136.0000013 magnetization 7.6086226
augmentation part -6.9161281 magnetization 7.1379054
Broyden mixing:
rms(total) = 0.48329E+00 rms(broyden)= 0.48308E+00
rms(prec ) = 0.51385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
3.0049 1.3816 0.0969 0.9661 0.6952 0.5945 0.5945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12535.61476308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.81367194
PAW double counting = 13742.88415105 -13184.26328847
entropy T*S EENTRO = 0.00059544
eigenvalues EBANDS = -696.26544754
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.95662294 eV
energy without entropy = -161.95721838 energy(sigma->0) = -161.95682142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2946722E+02 (-0.2276059E+03)
number of electron 136.0000019 magnetization 7.0824654
augmentation part -6.9605848 magnetization 6.9865826
Broyden mixing:
rms(total) = 0.94701E+00 rms(broyden)= 0.94656E+00
rms(prec ) = 0.10198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
3.1272 1.5145 0.7809 0.7809 0.8338 0.6197 0.0969 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12533.20036978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.15808882
PAW double counting = 13570.01791952 -13057.37083047
entropy T*S EENTRO = -0.01608525
eigenvalues EBANDS = -680.81219182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.42384503 eV
energy without entropy = -191.40775978 energy(sigma->0) = -191.41848328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2977269E+02 (-0.1259521E+02)
number of electron 136.0000016 magnetization 6.3257301
augmentation part -6.9133341 magnetization 6.1882458
Broyden mixing:
rms(total) = 0.39152E+00 rms(broyden)= 0.39122E+00
rms(prec ) = 0.41356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
3.0136 1.6659 1.0271 1.0271 0.6689 0.6689 0.4505 0.0969 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12530.33795137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.34460606
PAW double counting = 13526.75157657 -12968.59569309
entropy T*S EENTRO = 0.00247332
eigenvalues EBANDS = -698.24275712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.65115615 eV
energy without entropy = -161.65362947 energy(sigma->0) = -161.65198059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4020149E+01 (-0.8695477E+00)
number of electron 136.0000015 magnetization 1.7991554
augmentation part -6.8928123 magnetization 1.8004529
Broyden mixing:
rms(total) = 0.33746E+00 rms(broyden)= 0.33738E+00
rms(prec ) = 0.35449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
4.8622 2.3959 0.9936 0.9936 0.6966 0.6966 0.6656 0.5322 0.0969 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12522.50648799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.94547951
PAW double counting = 13269.65803752 -12712.33175680
entropy T*S EENTRO = 0.01179747
eigenvalues EBANDS = -707.67321792
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.67130563 eV
energy without entropy = -165.68310310 energy(sigma->0) = -165.67523812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5256652E+01 (-0.6375105E+00)
number of electron 136.0000015 magnetization 1.3933222
augmentation part -6.8838890 magnetization 1.3887808
Broyden mixing:
rms(total) = 0.27800E+00 rms(broyden)= 0.27796E+00
rms(prec ) = 0.28978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
5.6531 2.4469 1.0295 1.0295 0.7670 0.7670 0.6672 0.5900 0.4519 0.0969
0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12512.75734184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.75089047
PAW double counting = 12945.95908667 -12389.13836021
entropy T*S EENTRO = 0.02525951
eigenvalues EBANDS = -718.38151309
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.92795783 eV
energy without entropy = -170.95321735 energy(sigma->0) = -170.93637767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.3615726E+04 (-0.3429509E+04)
number of electron 136.0000038 magnetization 1.3472536
augmentation part -6.6809864 magnetization 2.9313281
Broyden mixing:
rms(total) = 0.92708E+01 rms(broyden)= 0.91159E+01
rms(prec ) = 0.98934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
5.6934 2.4274 1.0420 1.0420 0.7616 0.7616 0.6660 0.5794 0.4584 0.0969
0.0979 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12510.00517312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.60839440
PAW double counting = 12968.09295957 -12390.99566297
entropy T*S EENTRO = -0.03608733
eigenvalues EBANDS = -4356.21785212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3786.65440878 eV
energy without entropy = -3786.61832145 energy(sigma->0) = -3786.64237967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3625658E+04 (-0.1627125E+04)
number of electron 136.0000018 magnetization 1.2299479
augmentation part -6.8176122 magnetization 1.1847767
Broyden mixing:
rms(total) = 0.14747E+01 rms(broyden)= 0.60286E+00
rms(prec ) = 0.63258E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
5.8126 2.3849 1.0535 1.0535 0.7400 0.7400 0.6364 0.6011 0.4407 0.0969
0.0980 0.0616 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12510.40012266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.77367745
PAW double counting = 12978.40342317 -12421.16124305
entropy T*S EENTRO = 0.02556544
eigenvalues EBANDS = -714.20607821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.99633118 eV
energy without entropy = -161.02189662 energy(sigma->0) = -161.00485299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7533654E+01 (-0.5596530E+01)
number of electron 136.0000016 magnetization 1.4727645
augmentation part -6.8988526 magnetization 1.4341462
Broyden mixing:
rms(total) = 0.46104E+00 rms(broyden)= 0.37417E+00
rms(prec ) = 0.38994E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
5.8140 2.2732 1.1412 1.1412 0.8005 0.8005 0.6341 0.6341 0.3063 0.3063
0.1838 0.0969 0.0978 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12508.56522375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.29487981
PAW double counting = 13151.85842975 -12594.76870064
entropy T*S EENTRO = 0.02509568
eigenvalues EBANDS = -719.90050816
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.52998533 eV
energy without entropy = -168.55508101 energy(sigma->0) = -168.53835055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5902422E+00 (-0.5721749E+01)
number of electron 136.0000017 magnetization 1.4170550
augmentation part -6.9130666 magnetization 1.3596664
Broyden mixing:
rms(total) = 0.68158E+00 rms(broyden)= 0.67998E+00
rms(prec ) = 0.72291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9848
5.8616 2.3495 1.1070 1.1070 0.8393 0.8393 0.6335 0.6335 0.3700 0.3367
0.3367 0.1596 0.0969 0.0978 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12502.68840248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.08292997
PAW double counting = 13183.07837828 -12632.16418148
entropy T*S EENTRO = 0.02743147
eigenvalues EBANDS = -719.40632493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.12022752 eV
energy without entropy = -169.14765899 energy(sigma->0) = -169.12937134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2786447E+01 (-0.5239744E+01)
number of electron 136.0000016 magnetization 1.2235737
augmentation part -6.8999864 magnetization 1.1741365
Broyden mixing:
rms(total) = 0.24040E+00 rms(broyden)= 0.23918E+00
rms(prec ) = 0.25338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9958
6.0374 2.4713 1.2225 1.2225 0.9279 0.9279 0.6064 0.6064 0.5289 0.5289
0.2536 0.2536 0.0969 0.0978 0.1463 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12500.27959562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.23655599
PAW double counting = 13117.84394862 -12559.40163152
entropy T*S EENTRO = 0.02668307
eigenvalues EBANDS = -731.97532508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.90667491 eV
energy without entropy = -171.93335799 energy(sigma->0) = -171.91556927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.2532686E+04 (-0.2372584E+04)
number of electron 136.0000032 magnetization 1.2325028
augmentation part -6.7349618 magnetization 0.3501695
Broyden mixing:
rms(total) = 0.96422E+01 rms(broyden)= 0.95085E+01
rms(prec ) = 0.10239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
6.0342 2.4773 1.2267 1.2267 0.9324 0.9324 0.6252 0.5816 0.5285 0.5285
0.2518 0.2518 0.0969 0.0978 0.1465 0.0012 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12494.16985028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.60832111
PAW double counting = 13016.14536355 -12451.73637929
entropy T*S EENTRO = -0.01886742
eigenvalues EBANDS = -3276.32005224
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2704.59230520 eV
energy without entropy = -2704.57343778 energy(sigma->0) = -2704.58601606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.8840157E+03 (-0.1762534E+04)
number of electron 136.0000048 magnetization 1.2303325
augmentation part -6.9543515 magnetization -2.4665737
Broyden mixing:
rms(total) = 0.71802E+01 rms(broyden)= 0.70629E+01
rms(prec ) = 0.73031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
6.0404 2.4430 1.2264 1.2264 0.9537 0.9537 0.6411 0.5938 0.5074 0.5074
0.2531 0.2531 0.1459 0.0969 0.0978 0.0054 0.0041 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12495.04319991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.86836551
PAW double counting = 13023.44652093 -12453.07254826
entropy T*S EENTRO = -0.02101618
eigenvalues EBANDS = -2401.13375677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1820.57656411 eV
energy without entropy = -1820.55554793 energy(sigma->0) = -1820.56955872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1653787E+04 (-0.6684018E+03)
number of electron 136.0000015 magnetization 1.0607998
augmentation part -6.9018486 magnetization 1.0124582
Broyden mixing:
rms(total) = 0.16781E+01 rms(broyden)= 0.31800E+00
rms(prec ) = 0.33017E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
6.0842 2.2596 1.3069 1.3069 0.9588 0.9588 0.5052 0.5052 0.5159 0.5062
0.5062 0.2296 0.2296 0.1700 0.0969 0.0978 0.0007 0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12495.01747739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.20943035
PAW double counting = 13007.88761025 -12450.42517194
entropy T*S EENTRO = 0.02597606
eigenvalues EBANDS = -736.16717959
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.78987135 eV
energy without entropy = -166.81584741 energy(sigma->0) = -166.79853004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.5871965E+01 (-0.1004045E+01)
number of electron 136.0000015 magnetization 0.7743175
augmentation part -6.9048042 magnetization 0.7327673
Broyden mixing:
rms(total) = 0.40070E+00 rms(broyden)= 0.22976E+00
rms(prec ) = 0.23723E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
6.3913 2.6385 2.1308 0.8263 0.8263 0.9459 0.8993 0.8993 0.6456 0.5417
0.4541 0.4541 0.2429 0.2429 0.1617 0.0969 0.0978 0.0007 0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12487.89926575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.49510419
PAW double counting = 13121.30354579 -12563.07598584
entropy T*S EENTRO = 0.02620282
eigenvalues EBANDS = -744.63703057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.66183613 eV
energy without entropy = -172.68803896 energy(sigma->0) = -172.67057041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3247558E+01 (-0.4276051E+01)
number of electron 136.0000016 magnetization 0.7631578
augmentation part -6.9141560 magnetization 0.7527746
Broyden mixing:
rms(total) = 0.38614E+00 rms(broyden)= 0.38009E+00
rms(prec ) = 0.39039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
6.4846 2.8049 1.9124 0.8548 0.8548 0.8821 0.8821 0.8854 0.6200 0.6016
0.4347 0.4347 0.2345 0.2345 0.1621 0.0969 0.0978 0.1240 0.0007 0.0041
0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12482.13104666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.17114451
PAW double counting = 13007.23807274 -12448.91862985
entropy T*S EENTRO = 0.02530793
eigenvalues EBANDS = -746.57263967
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.41427843 eV
energy without entropy = -169.43958635 energy(sigma->0) = -169.42271440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4066069E+01 (-0.1935690E+01)
number of electron 136.0000015 magnetization 0.5552440
augmentation part -6.9069044 magnetization 0.5408996
Broyden mixing:
rms(total) = 0.17011E+00 rms(broyden)= 0.16926E+00
rms(prec ) = 0.17684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
6.5364 2.9063 1.8850 0.9117 0.9117 0.8710 0.8710 0.6549 0.6549 0.5685
0.5685 0.4574 0.4574 0.2416 0.2416 0.1622 0.0969 0.0978 0.0600 0.0007
0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12482.23563876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.14986911
PAW double counting = 12999.22102053 -12441.01888159
entropy T*S EENTRO = 0.02519961
eigenvalues EBANDS = -750.43798016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.48034790 eV
energy without entropy = -173.50554750 energy(sigma->0) = -173.48874776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.4971871E+00 (-0.5523591E-01)
number of electron 136.0000014 magnetization 0.3616937
augmentation part -6.9057828 magnetization 0.3608685
Broyden mixing:
rms(total) = 0.17052E+00 rms(broyden)= 0.17047E+00
rms(prec ) = 0.17824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
6.6925 2.8357 2.1168 1.0488 1.0488 0.9851 0.9851 0.6801 0.6801 0.7540
0.5573 0.5573 0.4390 0.4390 0.2419 0.2419 0.1621 0.0969 0.0978 0.0630
0.0007 0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12478.78827217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25492112
PAW double counting = 12959.22561956 -12401.25809495
entropy T*S EENTRO = 0.02482866
eigenvalues EBANDS = -754.04249654
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97753496 eV
energy without entropy = -174.00236362 energy(sigma->0) = -173.98581118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2924677E+01 (-0.7625800E+00)
number of electron 136.0000015 magnetization 0.3533262
augmentation part -6.9111285 magnetization 0.3610230
Broyden mixing:
rms(total) = 0.22309E+00 rms(broyden)= 0.22294E+00
rms(prec ) = 0.23653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
6.7982 2.8593 2.3423 1.1040 1.1040 0.9513 0.9513 0.8768 0.7138 0.7138
0.5912 0.5509 0.4587 0.4587 0.4259 0.2415 0.2415 0.1621 0.0969 0.0978
0.0630 0.0007 0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12476.51277381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.30834731
PAW double counting = 12948.01720303 -12390.79251789
entropy T*S EENTRO = 0.02499544
eigenvalues EBANDS = -752.59721905
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.05285800 eV
energy without entropy = -171.07785343 energy(sigma->0) = -171.06118981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3407413E+01 (-0.9135981E+00)
number of electron 136.0000014 magnetization 0.2903013
augmentation part -6.9042605 magnetization 0.2905076
Broyden mixing:
rms(total) = 0.18411E+00 rms(broyden)= 0.18384E+00
rms(prec ) = 0.19179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
6.7842 3.0922 2.3203 1.1817 1.1817 0.9167 0.9167 0.9715 0.7337 0.7337
0.6146 0.5629 0.5101 0.4583 0.4583 0.2416 0.2416 0.1621 0.1811 0.0969
0.0978 0.0630 0.0007 0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12475.56423190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.34012860
PAW double counting = 12931.58816029 -12373.63534927
entropy T*S EENTRO = 0.02506367
eigenvalues EBANDS = -757.64958676
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.46027097 eV
energy without entropy = -174.48533464 energy(sigma->0) = -174.46862553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9296547E+00 (-0.6712266E-01)
number of electron 136.0000014 magnetization 0.2611224
augmentation part -6.9082362 magnetization 0.2603588
Broyden mixing:
rms(total) = 0.10305E+00 rms(broyden)= 0.10304E+00
rms(prec ) = 0.11151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9062
6.7836 3.1883 2.3635 1.5763 0.9399 0.9399 1.0227 1.0227 0.6877 0.6877
0.7049 0.5945 0.4877 0.4877 0.4332 0.4332 0.2418 0.2418 0.2967 0.1621
0.0969 0.0978 0.0630 0.0007 0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12472.47086213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45137083
PAW double counting = 12919.27767367 -12360.95320458
entropy T*S EENTRO = 0.02520218
eigenvalues EBANDS = -760.07385623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.53061632 eV
energy without entropy = -173.55581851 energy(sigma->0) = -173.53901705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2716943E-01 (-0.2975964E-02)
number of electron 136.0000014 magnetization 0.2169494
augmentation part -6.9098800 magnetization 0.2122188
Broyden mixing:
rms(total) = 0.84436E-01 rms(broyden)= 0.84430E-01
rms(prec ) = 0.92713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
6.7011 3.1232 3.1232 1.7800 1.2604 1.2604 0.9363 0.9363 0.6819 0.6819
0.7877 0.6384 0.6384 0.5083 0.5083 0.4722 0.4722 0.2418 0.2418 0.2623
0.1621 0.0969 0.0978 0.0630 0.0007 0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12469.65946201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.53585319
PAW double counting = 12912.16439559 -12353.89367464
entropy T*S EENTRO = 0.02533665
eigenvalues EBANDS = -762.71999087
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.50344689 eV
energy without entropy = -173.52878354 energy(sigma->0) = -173.51189244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1193757E+01 (-0.9880364E-01)
number of electron 136.0000015 magnetization 0.1983308
augmentation part -6.9119419 magnetization 0.1878444
Broyden mixing:
rms(total) = 0.92309E-01 rms(broyden)= 0.92280E-01
rms(prec ) = 0.98627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
6.6543 3.5744 3.0479 1.8329 1.2856 1.2856 0.9283 0.9283 0.6890 0.6890
0.7635 0.6303 0.6303 0.4932 0.4932 0.4261 0.4261 0.4071 0.2418 0.2418
0.2530 0.1621 0.0969 0.0978 0.0630 0.0007 0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12467.00562090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60900590
PAW double counting = 12914.87258889 -12356.87255081
entropy T*S EENTRO = 0.02542440
eigenvalues EBANDS = -763.83632751
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.30969022 eV
energy without entropy = -172.33511463 energy(sigma->0) = -172.31816502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4800790E+01 (-0.8696000E+01)
number of electron 136.0000016 magnetization 0.1983428
augmentation part -6.9228107 magnetization 0.1861383
Broyden mixing:
rms(total) = 0.52244E+00 rms(broyden)= 0.52227E+00
rms(prec ) = 0.54479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
6.6455 3.6408 2.9867 1.8538 1.2863 1.2863 0.9274 0.9274 0.6897 0.6897
0.7712 0.6266 0.6266 0.4946 0.4946 0.4273 0.4273 0.4034 0.2418 0.2418
0.2526 0.1621 0.0969 0.0978 0.0630 0.0007 0.0041 0.0040 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12466.30516037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62697761
PAW double counting = 12909.41437740 -12351.19220672
entropy T*S EENTRO = 0.03026506
eigenvalues EBANDS = -759.94499980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.50890045 eV
energy without entropy = -167.53916551 energy(sigma->0) = -167.51898880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1343690E+03 (-0.1137059E+03)
number of electron 136.0000035 magnetization 0.2166055
augmentation part -6.9026393 magnetization 1.2153679
Broyden mixing:
rms(total) = 0.59968E+01 rms(broyden)= 0.58630E+01
rms(prec ) = 0.61448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
6.6537 3.6316 2.9980 1.8338 1.2858 1.2858 0.9269 0.9269 0.6889 0.6889
0.7806 0.6231 0.6231 0.4959 0.4959 0.4294 0.4294 0.4112 0.2418 0.2418
0.2530 0.1621 0.0969 0.0978 0.0630 0.0007 0.0020 0.0020 0.0041 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12466.37944353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61503507
PAW double counting = 12910.49168605 -12352.33308136
entropy T*S EENTRO = -0.01142107
eigenvalues EBANDS = -894.14637092
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -301.87786431 eV
energy without entropy = -301.86644324 energy(sigma->0) = -301.87405729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1375628E+03 (-0.3987537E+03)
number of electron 136.0000014 magnetization 0.5004478
augmentation part -6.8803613 magnetization -0.3626319
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.21889E+00
rms(prec ) = 0.22923E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
6.6710 3.5573 3.0652 1.8047 1.2820 1.2820 0.9258 0.9258 0.8025 0.6886
0.6886 0.6204 0.6204 0.4944 0.4944 0.4304 0.4304 0.4190 0.2418 0.2418
0.2537 0.1621 0.0969 0.0978 0.0630 0.0087 0.0087 0.0041 0.0040 0.0029
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12466.83944229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.00115655
PAW double counting = 12910.68678814 -12352.47006896
entropy T*S EENTRO = -0.01575018
eigenvalues EBANDS = -759.79125426
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.31508251 eV
energy without entropy = -164.29933233 energy(sigma->0) = -164.30983245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.4249094E+03 (-0.3510472E+03)
number of electron 136.0000034 magnetization 0.5082126
augmentation part -6.8752047 magnetization 0.8867945
Broyden mixing:
rms(total) = 0.57388E+01 rms(broyden)= 0.56506E+01
rms(prec ) = 0.59201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
6.6705 3.5369 3.0876 1.8049 1.2826 1.2826 0.9266 0.9266 0.8016 0.6886
0.6886 0.6205 0.6205 0.4940 0.4940 0.4292 0.4292 0.4179 0.2418 0.2418
0.2536 0.1621 0.0969 0.0978 0.0630 0.0158 0.0158 0.0079 0.0007 0.0031
0.0040 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12464.86048211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.39704624
PAW double counting = 12898.41254801 -12340.19852523
entropy T*S EENTRO = -0.01359460
eigenvalues EBANDS = -1183.28323144
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -589.22453002 eV
energy without entropy = -589.21093542 energy(sigma->0) = -589.21999849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4274645E+03 (-0.1384358E+05)
number of electron 136.0000019 magnetization 0.7197003
augmentation part -6.9407172 magnetization -0.4025928
Broyden mixing:
rms(total) = 0.12454E+01 rms(broyden)= 0.75280E+00
rms(prec ) = 0.85555E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
6.6692 3.5451 3.0820 1.8015 1.2835 1.2835 0.9266 0.9266 0.8009 0.6886
0.6886 0.6207 0.6207 0.4940 0.4940 0.4292 0.4292 0.4177 0.2418 0.2418
0.2537 0.1621 0.0969 0.0978 0.0630 0.0176 0.0176 0.0088 0.0007 0.0041
0.0040 0.0030 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12465.41106740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.13484778
PAW double counting = 12904.71476230 -12346.41128773
entropy T*S EENTRO = -0.02145715
eigenvalues EBANDS = -758.61191215
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.76000832 eV
energy without entropy = -161.73855117 energy(sigma->0) = -161.75285594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1046851E+02 (-0.9415329E+00)
number of electron 136.0000015 magnetization 0.3543383
augmentation part -6.9088329 magnetization 0.3262935
Broyden mixing:
rms(total) = 0.28952E+00 rms(broyden)= 0.19599E+00
rms(prec ) = 0.20679E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7781
6.6694 3.5446 3.0825 1.8016 1.2835 1.2835 0.9266 0.9266 0.8009 0.6886
0.6886 0.6207 0.6207 0.4941 0.4941 0.4293 0.4293 0.4175 0.2418 0.2418
0.2537 0.1621 0.0969 0.0978 0.0630 0.0238 0.0238 0.0150 0.0150 0.0007
0.0067 0.0031 0.0040 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12468.27305680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.39847801
PAW double counting = 12997.95980845 -12439.73207221
entropy T*S EENTRO = 0.02496558
eigenvalues EBANDS = -762.92548230
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22851371 eV
energy without entropy = -172.25347929 energy(sigma->0) = -172.23683557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1382466E+01 (-0.1038498E+01)
number of electron 136.0000015 magnetization 0.3128714
augmentation part -6.9100075 magnetization 0.3010704
Broyden mixing:
rms(total) = 0.13115E+00 rms(broyden)= 0.12488E+00
rms(prec ) = 0.13112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
6.6370 3.5767 3.0668 1.7019 1.3101 1.3101 0.9287 0.9287 0.8188 0.6858
0.6858 0.6075 0.6075 0.4990 0.4990 0.4357 0.4357 0.2628 0.2628 0.2418
0.2418 0.2867 0.2867 0.1621 0.1887 0.1887 0.0969 0.0978 0.0630 0.0122
0.0007 0.0078 0.0031 0.0040 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12466.09613899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69426169
PAW double counting = 12989.74875074 -12431.46820152
entropy T*S EENTRO = 0.02441700
eigenvalues EBANDS = -766.24134655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.61097942 eV
energy without entropy = -173.63539641 energy(sigma->0) = -173.61911842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1365001E+00 (-0.1562474E-01)
number of electron 136.0000014 magnetization 0.2822058
augmentation part -6.9110360 magnetization 0.2726583
Broyden mixing:
rms(total) = 0.11986E+00 rms(broyden)= 0.11956E+00
rms(prec ) = 0.12647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
6.4681 3.9746 2.9787 1.5640 1.3727 1.3727 0.8897 0.8897 0.6049 0.6049
0.8392 0.7324 0.7324 0.6179 0.6179 0.5695 0.5695 0.4874 0.4546 0.4546
0.3163 0.3163 0.2418 0.2418 0.2459 0.0969 0.0978 0.1621 0.1595 0.0630
0.0122 0.0007 0.0078 0.0031 0.0040 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12466.70461323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70133062
PAW double counting = 13007.72546904 -12449.47040612
entropy T*S EENTRO = 0.02448078
eigenvalues EBANDS = -765.73688093
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.74747950 eV
energy without entropy = -173.77196027 energy(sigma->0) = -173.75563975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2660058E+00 (-0.3795629E-02)
number of electron 136.0000014 magnetization 0.2193712
augmentation part -6.9105894 magnetization 0.2077891
Broyden mixing:
rms(total) = 0.10361E+00 rms(broyden)= 0.10359E+00
rms(prec ) = 0.11101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
5.8288 5.8288 2.7287 1.7079 1.7079 1.1465 0.9151 0.9151 0.9328 0.9328
0.6590 0.6590 0.6829 0.6829 0.7470 0.5664 0.5664 0.5609 0.5160 0.4594
0.4594 0.3308 0.3308 0.2418 0.2418 0.2457 0.0969 0.0978 0.1621 0.1600
0.0630 0.0122 0.0007 0.0078 0.0031 0.0040 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12465.47889078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71666440
PAW double counting = 12992.13764033 -12433.89771435
entropy T*S EENTRO = 0.02471908
eigenvalues EBANDS = -767.19837674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01348526 eV
energy without entropy = -174.03820434 energy(sigma->0) = -174.02172496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.8105980E-01 (-0.5610628E-03)
number of electron 136.0000014 magnetization 0.1305763
augmentation part -6.9101396 magnetization 0.1216942
Broyden mixing:
rms(total) = 0.96713E-01 rms(broyden)= 0.96711E-01
rms(prec ) = 0.10385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
6.0478 6.0478 2.8779 2.0358 2.0358 0.9559 0.9559 1.0075 1.0075 0.6785
0.6785 0.8943 0.7371 0.7371 0.7248 0.5515 0.5515 0.5747 0.5747 0.5072
0.4557 0.4557 0.3306 0.3306 0.2418 0.2418 0.2457 0.0969 0.0978 0.1621
0.1600 0.0630 0.0122 0.0007 0.0078 0.0031 0.0040 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12464.29234938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72766794
PAW double counting = 12976.07663765 -12417.83878997
entropy T*S EENTRO = 0.02473388
eigenvalues EBANDS = -768.45291089
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.09454506 eV
energy without entropy = -174.11927894 energy(sigma->0) = -174.10278968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1006988E+00 (-0.7588397E-03)
number of electron 136.0000014 magnetization 0.0667893
augmentation part -6.9102397 magnetization 0.0632499
Broyden mixing:
rms(total) = 0.91480E-01 rms(broyden)= 0.91479E-01
rms(prec ) = 0.97494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
6.3662 6.3662 2.9703 2.2391 2.2391 1.0339 1.0339 0.9191 0.9191 0.6936
0.6936 0.8128 0.8128 0.8605 0.7567 0.6513 0.6513 0.5946 0.5946 0.5727
0.5054 0.4578 0.4578 0.3311 0.3311 0.2418 0.2418 0.2457 0.0969 0.0978
0.1621 0.1600 0.0630 0.0122 0.0007 0.0078 0.0031 0.0040 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12463.57221902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71846974
PAW double counting = 12968.88809670 -12410.65010718
entropy T*S EENTRO = 0.02469925
eigenvalues EBANDS = -769.08164786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99384625 eV
energy without entropy = -174.01854550 energy(sigma->0) = -174.00207934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2886621E+01 (-0.8501329E+00)
number of electron 136.0000015 magnetization 0.0653548
augmentation part -6.9146603 magnetization 0.0616163
Broyden mixing:
rms(total) = 0.19275E+00 rms(broyden)= 0.19260E+00
rms(prec ) = 0.20276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
6.4350 6.4350 2.9039 2.3088 2.3088 1.0326 1.0326 0.9203 0.9203 0.6932
0.6932 0.8371 0.8371 0.8619 0.7621 0.6421 0.6421 0.5849 0.5849 0.5699
0.5010 0.4577 0.4577 0.3311 0.3311 0.2418 0.2418 0.2457 0.1621 0.0969
0.1600 0.0978 0.1057 0.0630 0.0122 0.0007 0.0078 0.0031 0.0040 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12462.66152921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71630063
PAW double counting = 12955.46698697 -12397.18159981
entropy T*S EENTRO = 0.02473823
eigenvalues EBANDS = -767.15532283
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.10722567 eV
energy without entropy = -171.13196391 energy(sigma->0) = -171.11547175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.3698203E+03 (-0.3439597E+03)
number of electron 136.0000034 magnetization 0.0729131
augmentation part -6.9014392 magnetization -1.9657567
Broyden mixing:
rms(total) = 0.62174E+01 rms(broyden)= 0.60769E+01
rms(prec ) = 0.63619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8593
6.3204 6.3204 2.8859 2.2769 2.2769 1.0267 1.0267 0.9234 0.9234 0.6932
0.6932 0.8432 0.8432 0.8654 0.7357 0.6485 0.6485 0.5825 0.5825 0.5758
0.5010 0.4577 0.4577 0.3311 0.3311 0.2418 0.2418 0.2457 0.1621 0.0969
0.0978 0.1600 0.1185 0.0630 0.0122 0.0020 0.0007 0.0078 0.0031 0.0040
0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12462.60645191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71345144
PAW double counting = 12953.29893282 -12395.04777929
entropy T*S EENTRO = -0.02015013
eigenvalues EBANDS = -1136.95442304
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -540.92752139 eV
energy without entropy = -540.90737126 energy(sigma->0) = -540.92080468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3741085E+03 (-0.4059448E+03)
number of electron 136.0000015 magnetization 0.0003674
augmentation part -6.8848170 magnetization 0.0250807
Broyden mixing:
rms(total) = 0.10817E+01 rms(broyden)= 0.23555E+00
rms(prec ) = 0.23693E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
6.2753 6.2753 2.9257 2.2600 2.2600 1.0250 1.0250 0.9257 0.9257 0.6933
0.6933 0.8471 0.8471 0.8660 0.7400 0.6452 0.6452 0.5829 0.5829 0.5730
0.5017 0.4577 0.4577 0.3311 0.3311 0.2418 0.2418 0.2457 0.1621 0.0969
0.0978 0.1600 0.1188 0.0630 0.0122 0.0048 0.0048 0.0078 0.0007 0.0041
0.0040 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12462.49271392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.97812780
PAW double counting = 12957.35890024 -12399.08806279
entropy T*S EENTRO = 0.02483781
eigenvalues EBANDS = -766.75963297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.81899784 eV
energy without entropy = -166.84383565 energy(sigma->0) = -166.82727711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6916119E+01 (-0.9026876E+00)
number of electron 136.0000015 magnetization 0.0325603
augmentation part -6.9114149 magnetization 0.0468043
Broyden mixing:
rms(total) = 0.23806E+00 rms(broyden)= 0.11271E+00
rms(prec ) = 0.11526E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8227
6.2580 6.2580 2.9450 2.2654 2.2654 1.0203 1.0203 0.9243 0.9243 0.6951
0.6951 0.8601 0.8601 0.8501 0.7413 0.6514 0.6514 0.5823 0.5823 0.5802
0.4996 0.4577 0.4577 0.3312 0.3312 0.2418 0.2418 0.2457 0.1184 0.1184
0.1621 0.1600 0.0969 0.0978 0.0813 0.0630 0.0122 0.0092 0.0078 0.0007
0.0041 0.0040 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12463.05521147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.31599853
PAW double counting = 13012.87760296 -12454.84570508
entropy T*S EENTRO = 0.02448879
eigenvalues EBANDS = -769.53609533
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.73511706 eV
energy without entropy = -173.75960585 energy(sigma->0) = -173.74327999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5554240E-01 (-0.6890144E-01)
number of electron 136.0000015 magnetization 0.0266771
augmentation part -6.9124995 magnetization 0.0328759
Broyden mixing:
rms(total) = 0.11226E+00 rms(broyden)= 0.10421E+00
rms(prec ) = 0.10750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
6.2713 6.2713 2.9866 2.2801 2.2801 1.0165 1.0165 0.9158 0.9158 0.8751
0.8751 0.6980 0.6980 0.8201 0.7517 0.6411 0.6411 0.5865 0.5865 0.5773
0.4997 0.4578 0.4578 0.2732 0.2732 0.3310 0.3310 0.2418 0.2418 0.2457
0.1844 0.1621 0.1600 0.0969 0.0978 0.0630 0.0603 0.0122 0.0093 0.0078
0.0007 0.0041 0.0040 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12461.19872166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66628584
PAW double counting = 13010.96894204 -12452.81685490
entropy T*S EENTRO = 0.02450888
eigenvalues EBANDS = -771.10696477
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.67957466 eV
energy without entropy = -173.70408354 energy(sigma->0) = -173.68774428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.8284681E+00 (-0.5366718E-01)
number of electron 136.0000014 magnetization -0.0644317
augmentation part -6.9118432 magnetization -0.0598493
Broyden mixing:
rms(total) = 0.14618E+00 rms(broyden)= 0.14579E+00
rms(prec ) = 0.14845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
6.6903 3.8445 2.4118 2.4118 1.6403 1.6403 1.4434 0.9326 0.9326 0.6027
0.6027 0.6994 0.6994 0.6859 0.6468 0.6468 0.5262 0.5262 0.5481 0.4648
0.4044 0.4044 0.3792 0.3792 0.2540 0.2540 0.2594 0.1502 0.1128 0.1128
0.0491 0.0491 0.0364 0.0364 0.0084 0.0043 0.0043 0.0028 0.0011 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.61755886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69971264
PAW double counting = 13008.07419989 -12449.94778128
entropy T*S EENTRO = 0.02455745
eigenvalues EBANDS = -772.45754887
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.50804271 eV
energy without entropy = -174.53260016 energy(sigma->0) = -174.51622853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2212260E+00 (-0.4203206E-02)
number of electron 136.0000014 magnetization -0.0659524
augmentation part -6.9122352 magnetization -0.0610275
Broyden mixing:
rms(total) = 0.15774E+00 rms(broyden)= 0.15772E+00
rms(prec ) = 0.15938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7968
6.4933 4.0418 2.6213 2.0942 1.7216 1.7216 1.6197 0.9564 0.9564 0.6721
0.6721 0.7172 0.7172 0.7157 0.7157 0.6360 0.5180 0.5180 0.5516 0.5516
0.4582 0.4582 0.4218 0.2708 0.2708 0.3396 0.3396 0.2584 0.0917 0.0917
0.1522 0.1098 0.1098 0.0486 0.0105 0.0007 0.0085 0.0036 0.0036 0.0050
0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.23069952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72211436
PAW double counting = 12977.60988780 -12419.47205108
entropy T*S EENTRO = 0.02452089
eigenvalues EBANDS = -774.61216204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.28681673 eV
energy without entropy = -174.31133762 energy(sigma->0) = -174.29499036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4929038E+01 (-0.6066502E+01)
number of electron 136.0000016 magnetization -0.0639687
augmentation part -6.9198049 magnetization -0.0660951
Broyden mixing:
rms(total) = 0.39667E+00 rms(broyden)= 0.39648E+00
rms(prec ) = 0.41674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7763
6.4905 4.0234 2.5983 2.1783 1.6548 1.6548 1.6302 0.9550 0.9550 0.6593
0.6593 0.7289 0.7289 0.7025 0.7025 0.6348 0.4953 0.4953 0.5633 0.5633
0.4761 0.4761 0.4218 0.3334 0.3334 0.2610 0.2610 0.2585 0.0920 0.1515
0.1114 0.1114 0.0809 0.0809 0.0469 0.0107 0.0007 0.0085 0.0036 0.0036
0.0050 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.86574907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70121619
PAW double counting = 12973.68680563 -12415.48768261
entropy T*S EENTRO = 0.02464508
eigenvalues EBANDS = -769.13038344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.35777901 eV
energy without entropy = -169.38242409 energy(sigma->0) = -169.36599404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5096939E+01 (-0.2981369E+01)
number of electron 136.0000015 magnetization -0.0586895
augmentation part -6.9135811 magnetization -0.0551185
Broyden mixing:
rms(total) = 0.18067E+00 rms(broyden)= 0.18032E+00
rms(prec ) = 0.18206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
6.4898 3.9930 2.6237 2.1556 1.6468 1.6468 1.6147 0.9556 0.9556 0.6612
0.6612 0.7109 0.7109 0.7043 0.7043 0.6364 0.4976 0.4976 0.5622 0.5622
0.4788 0.4788 0.2694 0.2694 0.3484 0.3484 0.3101 0.2588 0.1217 0.1217
0.1572 0.0898 0.0898 0.0829 0.0418 0.0111 0.0111 0.0007 0.0086 0.0081
0.0023 0.0038 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.80407785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69661980
PAW double counting = 12975.38641788 -12417.18472518
entropy T*S EENTRO = 0.02454508
eigenvalues EBANDS = -774.29605996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.45471824 eV
energy without entropy = -174.47926332 energy(sigma->0) = -174.46289993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7335887E+00 (-0.1126183E+00)
number of electron 136.0000014 magnetization -0.0744893
augmentation part -6.9108235 magnetization -0.0687293
Broyden mixing:
rms(total) = 0.20858E+00 rms(broyden)= 0.20852E+00
rms(prec ) = 0.21166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7536
6.4698 3.9748 2.4143 2.4143 1.5889 1.5889 1.6128 0.9889 0.9889 0.7564
0.7564 0.6697 0.6697 0.7141 0.7141 0.6088 0.6088 0.5543 0.5543 0.5261
0.4281 0.4281 0.3222 0.3222 0.3479 0.3479 0.3571 0.2535 0.2324 0.2324
0.1230 0.1230 0.1453 0.0950 0.0950 0.0460 0.0460 0.0117 0.0007 0.0088
0.0034 0.0034 0.0063 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.87962297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70061101
PAW double counting = 12971.97632340 -12413.65656552
entropy T*S EENTRO = 0.02450407
eigenvalues EBANDS = -775.06813655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.18830698 eV
energy without entropy = -175.21281105 energy(sigma->0) = -175.19647500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.4028441E+01 (-0.2096276E+01)
number of electron 136.0000015 magnetization -0.0195718
augmentation part -6.9182709 magnetization -0.0202625
Broyden mixing:
rms(total) = 0.25338E+00 rms(broyden)= 0.25307E+00
rms(prec ) = 0.26571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
5.4062 3.6400 2.0823 2.0823 1.2496 1.2496 1.2912 0.9456 0.9456 0.8021
0.6673 0.6673 0.4901 0.4901 0.5974 0.5974 0.5302 0.5302 0.5045 0.5045
0.4918 0.2829 0.2829 0.2686 0.2188 0.1400 0.1400 0.0787 0.0787 0.1362
0.1362 0.0414 0.0150 0.0150 0.0088 0.0016 0.0009 0.0033 0.0033 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.71479364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69628020
PAW double counting = 12955.80169321 -12397.55328403
entropy T*S EENTRO = 0.02452049
eigenvalues EBANDS = -771.13752331
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.15986588 eV
energy without entropy = -171.18438637 energy(sigma->0) = -171.16803937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3339920E+01 (-0.1160904E+01)
number of electron 136.0000014 magnetization -0.0254352
augmentation part -6.9120628 magnetization -0.0245444
Broyden mixing:
rms(total) = 0.16421E+00 rms(broyden)= 0.16397E+00
rms(prec ) = 0.16586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
5.3990 3.6397 2.1174 2.1174 1.2811 1.2811 1.2492 1.0193 1.0193 0.7331
0.7331 0.6055 0.6055 0.5858 0.5858 0.5795 0.5795 0.5227 0.5227 0.4925
0.3907 0.3907 0.3142 0.3142 0.3016 0.0920 0.0920 0.1728 0.1728 0.1479
0.0854 0.0854 0.0386 0.0162 0.0162 0.0084 0.0015 0.0022 0.0022 0.0031
0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.26055163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69600271
PAW double counting = 12957.91605790 -12399.75144604
entropy T*S EENTRO = 0.02456804
eigenvalues EBANDS = -773.84821256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.49978541 eV
energy without entropy = -174.52435345 energy(sigma->0) = -174.50797476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1194370E+01 (-0.1188862E+00)
number of electron 136.0000014 magnetization -0.0261530
augmentation part -6.9089779 magnetization -0.0225263
Broyden mixing:
rms(total) = 0.25299E+00 rms(broyden)= 0.25288E+00
rms(prec ) = 0.25698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
5.4017 3.6362 2.1569 2.1569 1.4923 1.4923 1.2028 1.0180 1.0180 0.8236
0.8236 0.6486 0.6486 0.3796 0.3796 0.5778 0.5685 0.5685 0.5362 0.5362
0.5054 0.5054 0.3936 0.3936 0.2957 0.2957 0.0980 0.0980 0.1562 0.1562
0.1647 0.0867 0.0867 0.0427 0.0159 0.0159 0.0072 0.0014 0.0025 0.0025
0.0034 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.30633338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69708539
PAW double counting = 12950.29223720 -12392.11542848
entropy T*S EENTRO = 0.02456677
eigenvalues EBANDS = -775.00791405
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.69415574 eV
energy without entropy = -175.71872251 energy(sigma->0) = -175.70234466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1610307E+01 (-0.1960299E+00)
number of electron 136.0000014 magnetization -0.0326748
augmentation part -6.9122668 magnetization -0.0322097
Broyden mixing:
rms(total) = 0.13325E+00 rms(broyden)= 0.13314E+00
rms(prec ) = 0.13497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
5.3050 3.7095 2.3007 2.3007 1.4268 1.4268 1.2414 1.2414 1.0080 0.7440
0.7440 0.6327 0.6327 0.3601 0.3601 0.5968 0.5968 0.5907 0.5670 0.5292
0.5292 0.4791 0.4791 0.3979 0.3979 0.2846 0.2846 0.1045 0.1045 0.1051
0.1051 0.1479 0.1479 0.1708 0.0453 0.0132 0.0132 0.0044 0.0015 0.0029
0.0029 0.0033 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.39481588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69558342
PAW double counting = 12943.89899814 -12385.66337451
entropy T*S EENTRO = 0.02456287
eigenvalues EBANDS = -773.36943710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.08384831 eV
energy without entropy = -174.10841118 energy(sigma->0) = -174.09203593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2644054E+01 (-0.9937651E+00)
number of electron 136.0000015 magnetization -0.0303011
augmentation part -6.9166913 magnetization -0.0343781
Broyden mixing:
rms(total) = 0.22570E+00 rms(broyden)= 0.22546E+00
rms(prec ) = 0.23658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
5.3010 3.7341 2.3011 2.3011 1.4606 1.4606 1.2619 1.2619 0.9141 0.7422
0.7422 0.6336 0.6336 0.6488 0.5698 0.5698 0.5906 0.5906 0.5616 0.4517
0.4517 0.3714 0.3714 0.4060 0.4060 0.1409 0.2667 0.2543 0.2543 0.1566
0.1566 0.1205 0.1205 0.1747 0.0463 0.0143 0.0143 0.0176 0.0092 0.0018
0.0003 0.0038 0.0038 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.00092045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69183691
PAW double counting = 12934.35797834 -12376.09981618
entropy T*S EENTRO = 0.02459009
eigenvalues EBANDS = -771.14559059
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.43979411 eV
energy without entropy = -171.46438420 energy(sigma->0) = -171.44799080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1525600E+01 (-0.2920214E+00)
number of electron 136.0000015 magnetization -0.0212234
augmentation part -6.9151540 magnetization -0.0240643
Broyden mixing:
rms(total) = 0.11958E+00 rms(broyden)= 0.11955E+00
rms(prec ) = 0.12443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
3.3381 2.7903 1.7648 1.5930 1.2852 1.2852 1.0405 0.8889 0.8889 0.6481
0.6481 0.6700 0.6700 0.6300 0.6300 0.5772 0.5772 0.5953 0.4298 0.4298
0.1401 0.1401 0.3494 0.2915 0.2915 0.2390 0.2390 0.1884 0.1884 0.1503
0.0474 0.0474 0.0216 0.0082 0.0119 0.0007 0.0001 0.0037 0.0037 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.06193343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68489221
PAW double counting = 12934.83756596 -12376.57653724
entropy T*S EENTRO = 0.02458048
eigenvalues EBANDS = -772.61997883
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.96539367 eV
energy without entropy = -172.98997415 energy(sigma->0) = -172.97358716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1607212E+01 (-0.4187110E+00)
number of electron 136.0000015 magnetization -0.0206410
augmentation part -6.9181825 magnetization -0.0270634
Broyden mixing:
rms(total) = 0.23496E+00 rms(broyden)= 0.23492E+00
rms(prec ) = 0.24668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5933
3.3403 2.8063 1.6837 1.6837 1.3066 1.3066 1.0265 0.8434 0.8434 0.6432
0.6432 0.1979 0.1979 0.6980 0.6980 0.6602 0.6602 0.5438 0.5438 0.5934
0.4079 0.4079 0.5344 0.4025 0.2867 0.2867 0.2780 0.2073 0.2073 0.1304
0.1006 0.0510 0.0510 0.0224 0.0083 0.0102 0.0057 0.0036 0.0036 0.0008
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.96520368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68139995
PAW double counting = 12938.29386432 -12380.04443459
entropy T*S EENTRO = 0.02462403
eigenvalues EBANDS = -771.10143357
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.35818184 eV
energy without entropy = -171.38280587 energy(sigma->0) = -171.36638985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1776289E+01 (-0.4031109E+00)
number of electron 136.0000015 magnetization -0.0177180
augmentation part -6.9147211 magnetization -0.0208690
Broyden mixing:
rms(total) = 0.11484E+00 rms(broyden)= 0.11475E+00
rms(prec ) = 0.11863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6026
3.3201 2.8391 1.6962 1.6962 1.3368 1.3368 1.0578 1.0578 0.6539 0.6539
0.7714 0.7714 0.1925 0.1925 0.7456 0.4425 0.4425 0.6538 0.6538 0.5854
0.5854 0.5675 0.5675 0.4907 0.3453 0.2738 0.2738 0.2722 0.1973 0.1973
0.1416 0.1416 0.0510 0.0510 0.0208 0.0083 0.0095 0.0008 0.0005 0.0035
0.0035 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.89430475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68047878
PAW double counting = 12934.50173842 -12376.25632277
entropy T*S EENTRO = 0.02459896
eigenvalues EBANDS = -772.94550373
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.13447105 eV
energy without entropy = -173.15907001 energy(sigma->0) = -173.14267071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2247503E+01 (-0.9057954E+00)
number of electron 136.0000015 magnetization -0.0234760
augmentation part -6.9190498 magnetization -0.0312397
Broyden mixing:
rms(total) = 0.27738E+00 rms(broyden)= 0.27733E+00
rms(prec ) = 0.29090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
3.3502 2.8426 2.0753 1.6029 1.6029 1.2372 1.2372 1.1286 0.8060 0.8060
0.6556 0.6556 0.1981 0.1981 0.7243 0.4308 0.4308 0.6580 0.6580 0.6283
0.6283 0.5531 0.5531 0.5607 0.2757 0.2757 0.3740 0.3252 0.3252 0.2067
0.2067 0.1240 0.1240 0.0347 0.0303 0.0303 0.0102 0.0133 0.0058 0.0035
0.0035 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.77573216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68021590
PAW double counting = 12929.26716717 -12370.99750042
entropy T*S EENTRO = 0.02460870
eigenvalues EBANDS = -770.84109702
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.88696803 eV
energy without entropy = -170.91157674 energy(sigma->0) = -170.89517093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3455457E+01 (-0.1347101E+01)
number of electron 136.0000014 magnetization -0.0233822
augmentation part -6.9121028 magnetization -0.0241936
Broyden mixing:
rms(total) = 0.15861E+00 rms(broyden)= 0.15827E+00
rms(prec ) = 0.15967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
3.3344 2.8477 2.0666 1.6252 1.6252 1.2556 1.2556 1.1148 0.8209 0.8209
0.6840 0.6840 0.2091 0.2091 0.6989 0.6596 0.6596 0.6215 0.6215 0.4226
0.4226 0.5652 0.5508 0.4517 0.4517 0.2996 0.2996 0.3609 0.2936 0.1761
0.1761 0.2288 0.1811 0.0773 0.0773 0.0269 0.0269 0.0074 0.0130 0.0008
0.0003 0.0034 0.0034 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.60322786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.67555241
PAW double counting = 12923.92211702 -12365.65272608
entropy T*S EENTRO = 0.02457860
eigenvalues EBANDS = -774.47341635
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.34242547 eV
energy without entropy = -174.36700407 energy(sigma->0) = -174.35061834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7371445E+00 (-0.5311332E-01)
number of electron 136.0000014 magnetization 0.0729218
augmentation part -6.9106455 magnetization 0.0734193
Broyden mixing:
rms(total) = 0.20543E+00 rms(broyden)= 0.20536E+00
rms(prec ) = 0.20814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
3.1228 2.4106 2.1162 1.4679 1.4679 1.0582 1.0582 1.0061 0.6773 0.6773
0.4549 0.4549 0.7782 0.6664 0.6664 0.6019 0.6019 0.6342 0.6342 0.5661
0.5661 0.3035 0.3035 0.4442 0.3745 0.3141 0.1955 0.1955 0.1600 0.1600
0.0869 0.0869 0.0243 0.0243 0.0191 0.0066 0.0061 0.0012 0.0012 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.61086598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.67704765
PAW double counting = 12921.47112471 -12363.07809442
entropy T*S EENTRO = 0.02457544
eigenvalues EBANDS = -775.32506370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.07957000 eV
energy without entropy = -175.10414544 energy(sigma->0) = -175.08776181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.8979127E+00 (-0.7947234E-01)
number of electron 136.0000014 magnetization 0.0579342
augmentation part -6.9123984 magnetization 0.0538914
Broyden mixing:
rms(total) = 0.10655E+00 rms(broyden)= 0.10650E+00
rms(prec ) = 0.10887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
3.0092 2.4648 2.1617 1.5117 1.5117 1.0946 1.0946 1.0386 0.6559 0.6559
0.4406 0.4406 0.2960 0.2960 0.7748 0.6099 0.6099 0.7079 0.6708 0.6708
0.6195 0.6195 0.5621 0.5621 0.4602 0.3343 0.3002 0.3002 0.1791 0.1791
0.1496 0.0952 0.0952 0.0261 0.0261 0.0156 0.0052 0.0061 0.0014 0.0014
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12461.02789417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68023564
PAW double counting = 12918.78136179 -12360.65884825
entropy T*S EENTRO = 0.02447089
eigenvalues EBANDS = -771.73631352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.18165731 eV
energy without entropy = -174.20612820 energy(sigma->0) = -174.18981427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4037995E+01 (-0.2224142E+01)
number of electron 136.0000015 magnetization 0.0540258
augmentation part -6.9179091 magnetization 0.0458006
Broyden mixing:
rms(total) = 0.30151E+00 rms(broyden)= 0.30131E+00
rms(prec ) = 0.31704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
3.0090 2.4725 2.1585 1.5138 1.5138 1.1297 1.1297 1.0248 0.6958 0.6958
0.7777 0.5401 0.5401 0.4272 0.4272 0.7072 0.6782 0.6782 0.6163 0.6163
0.3097 0.3097 0.5861 0.5720 0.5511 0.4301 0.4301 0.3217 0.1932 0.1932
0.2126 0.1509 0.0938 0.0938 0.0228 0.0228 0.0175 0.0043 0.0015 0.0015
0.0022 0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.46493397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69282459
PAW double counting = 12911.40013142 -12353.28481924
entropy T*S EENTRO = 0.02454908
eigenvalues EBANDS = -768.24156666
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.14366236 eV
energy without entropy = -170.16821144 energy(sigma->0) = -170.15184539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4319030E+01 (-0.1644047E+01)
number of electron 136.0000015 magnetization 0.0389864
augmentation part -6.9137881 magnetization 0.0350607
Broyden mixing:
rms(total) = 0.11800E+00 rms(broyden)= 0.11773E+00
rms(prec ) = 0.12028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6304
2.9928 2.4779 2.1025 1.5973 1.5973 1.2693 1.2693 1.0328 1.0328 0.3381
0.3381 0.6247 0.6247 0.4226 0.4226 0.6687 0.6687 0.7268 0.6825 0.6825
0.6223 0.6223 0.6323 0.5811 0.5622 0.4454 0.4454 0.3136 0.2849 0.2849
0.1642 0.1642 0.1338 0.0975 0.0975 0.0248 0.0248 0.0168 0.0054 0.0062
0.0014 0.0014 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.42554894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69269381
PAW double counting = 12919.67152344 -12361.48411720
entropy T*S EENTRO = 0.02452733
eigenvalues EBANDS = -772.67218482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.46269240 eV
energy without entropy = -174.48721973 energy(sigma->0) = -174.47086818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4366991E+01 (-0.1271297E+01)
number of electron 136.0000015 magnetization 0.0573026
augmentation part -6.9143192 magnetization 0.0517080
Broyden mixing:
rms(total) = 0.20423E+00 rms(broyden)= 0.20416E+00
rms(prec ) = 0.22096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
3.0140 2.4558 2.0825 1.7242 1.7242 1.2756 1.2756 1.0448 1.0448 0.3660
0.3660 0.6345 0.6345 0.6795 0.6795 0.5971 0.5971 0.7012 0.6667 0.6667
0.5840 0.5840 0.6295 0.5902 0.5164 0.1962 0.1962 0.3171 0.3171 0.2810
0.2810 0.3005 0.1663 0.1663 0.0787 0.0787 0.0146 0.0146 0.0189 0.0075
0.0039 0.0039 0.0011 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.13081513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69951055
PAW double counting = 12986.34759492 -12428.92637467
entropy T*S EENTRO = 0.02453539
eigenvalues EBANDS = -767.82693247
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.09570092 eV
energy without entropy = -170.12023630 energy(sigma->0) = -170.10387938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4189708E+01 (-0.8826941E+00)
number of electron 136.0000015 magnetization 0.1214640
augmentation part -6.9124526 magnetization 0.1172602
Broyden mixing:
rms(total) = 0.10545E+00 rms(broyden)= 0.10533E+00
rms(prec ) = 0.10762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
2.5947 1.9704 1.8484 1.4712 1.2461 1.2461 0.9838 0.7703 0.7703 0.8175
0.8175 0.5704 0.5704 0.6585 0.6585 0.6428 0.6428 0.6199 0.6199 0.5711
0.4286 0.4286 0.3460 0.3460 0.2197 0.2197 0.2494 0.2494 0.1543 0.1543
0.0742 0.0742 0.0338 0.0196 0.0073 0.0062 0.0035 0.0035 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.47112053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69770841
PAW double counting = 12897.65202264 -12339.50696653
entropy T*S EENTRO = 0.02454133
eigenvalues EBANDS = -772.40197893
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.28540883 eV
energy without entropy = -174.30995016 energy(sigma->0) = -174.29358927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2015592E+00 (-0.2447265E-01)
number of electron 136.0000014 magnetization 0.1141947
augmentation part -6.9111561 magnetization 0.1101281
Broyden mixing:
rms(total) = 0.81580E-01 rms(broyden)= 0.81562E-01
rms(prec ) = 0.85625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5833
2.6049 2.0414 1.8788 1.5085 1.3699 1.1546 1.1546 0.8105 0.8105 0.7267
0.7267 0.6005 0.6005 0.7446 0.6492 0.6492 0.5876 0.5876 0.5725 0.6176
0.6176 0.2204 0.2204 0.3753 0.3753 0.3199 0.3199 0.2435 0.2435 0.1735
0.1735 0.0801 0.0801 0.0352 0.0200 0.0041 0.0063 0.0033 0.0033 0.0007
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12462.32573181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68713756
PAW double counting = 12902.23661377 -12344.01131148
entropy T*S EENTRO = 0.02455704
eigenvalues EBANDS = -770.43664117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.08384961 eV
energy without entropy = -174.10840665 energy(sigma->0) = -174.09203529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2666995E-01 (-0.3492939E-03)
number of electron 136.0000014 magnetization 0.1013376
augmentation part -6.9109630 magnetization 0.0968415
Broyden mixing:
rms(total) = 0.79475E-01 rms(broyden)= 0.79474E-01
rms(prec ) = 0.83606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5965
2.6951 2.0570 1.8792 1.5110 1.4183 1.2032 1.2032 0.9392 0.9392 0.6746
0.6746 0.5797 0.5797 0.7482 0.6519 0.6519 0.6506 0.6506 0.4497 0.4497
0.6237 0.6237 0.5860 0.5343 0.2789 0.2789 0.1677 0.1677 0.2614 0.2614
0.2075 0.2075 0.1269 0.0485 0.0256 0.0256 0.0083 0.0030 0.0030 0.0010
0.0010 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12462.08488588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69200728
PAW double counting = 12892.91143592 -12334.70077038
entropy T*S EENTRO = 0.02458071
eigenvalues EBANDS = -770.68467425
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.11051956 eV
energy without entropy = -174.13510027 energy(sigma->0) = -174.11871313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3865893E-01 (-0.1411554E-03)
number of electron 136.0000014 magnetization 0.0713557
augmentation part -6.9110089 magnetization 0.0666955
Broyden mixing:
rms(total) = 0.77241E-01 rms(broyden)= 0.77241E-01
rms(prec ) = 0.81352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
2.6206 2.0625 1.9236 1.5196 1.5196 1.5149 1.3711 0.9936 0.9936 0.6341
0.6341 0.7798 0.7798 0.8002 0.6027 0.6027 0.3351 0.3351 0.6542 0.6542
0.4172 0.4172 0.6187 0.6187 0.6009 0.5713 0.5848 0.1607 0.1607 0.2507
0.2507 0.1947 0.1947 0.1922 0.0587 0.0257 0.0257 0.0085 0.0063 0.0030
0.0030 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12461.71654081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69806240
PAW double counting = 12885.84655907 -12327.64723124
entropy T*S EENTRO = 0.02460629
eigenvalues EBANDS = -771.07431100
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14917849 eV
energy without entropy = -174.17378478 energy(sigma->0) = -174.15738058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9325033E-01 (-0.5959869E-03)
number of electron 136.0000014 magnetization 0.0420530
augmentation part -6.9112733 magnetization 0.0378556
Broyden mixing:
rms(total) = 0.66933E-01 rms(broyden)= 0.66932E-01
rms(prec ) = 0.71020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
2.8131 2.1066 1.9243 1.8734 1.8734 1.4818 1.3184 1.0211 1.0211 0.8946
0.8946 0.8130 0.6278 0.6278 0.5746 0.5746 0.6560 0.6560 0.6033 0.6033
0.6198 0.6198 0.5855 0.5563 0.4025 0.4025 0.3362 0.3362 0.1995 0.1995
0.1484 0.1484 0.2624 0.2624 0.2070 0.0595 0.0262 0.0262 0.0124 0.0032
0.0032 0.0007 0.0007 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12461.16265447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70636950
PAW double counting = 12874.76050809 -12316.58049390
entropy T*S EENTRO = 0.02464195
eigenvalues EBANDS = -771.50736191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.05592816 eV
energy without entropy = -174.08057010 energy(sigma->0) = -174.06414214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5438885E-01 (-0.2454798E-03)
number of electron 136.0000014 magnetization -0.0116638
augmentation part -6.9117001 magnetization -0.0149301
Broyden mixing:
rms(total) = 0.61784E-01 rms(broyden)= 0.61784E-01
rms(prec ) = 0.65907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6192
2.4876 2.0003 1.7673 1.7673 1.2981 1.2981 1.1626 0.9100 0.9100 0.8600
0.8600 0.6487 0.6487 0.5856 0.5856 0.6603 0.6603 0.5956 0.5956 0.6159
0.6030 0.5227 0.3420 0.3420 0.2899 0.2899 0.1965 0.1965 0.3430 0.3430
0.1208 0.1208 0.0709 0.0320 0.0223 0.0077 0.0025 0.0025 0.0011 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.92164083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70999840
PAW double counting = 12868.54021988 -12310.36225705
entropy T*S EENTRO = 0.02466124
eigenvalues EBANDS = -771.68832574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00153930 eV
energy without entropy = -174.02620055 energy(sigma->0) = -174.00975972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3148630E+00 (-0.6813181E-02)
number of electron 136.0000014 magnetization -0.0068181
augmentation part -6.9114173 magnetization -0.0079532
Broyden mixing:
rms(total) = 0.74455E-01 rms(broyden)= 0.74451E-01
rms(prec ) = 0.78719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
2.4854 1.9531 1.6643 1.6643 1.7026 1.1472 1.0483 1.0483 0.8994 0.8994
0.8834 0.8834 0.6360 0.6360 0.6929 0.6929 0.6292 0.6292 0.5587 0.5587
0.6177 0.5907 0.5301 0.3529 0.3529 0.3348 0.3348 0.2731 0.2731 0.1872
0.1872 0.1245 0.1245 0.0766 0.0334 0.0236 0.0077 0.0025 0.0025 0.0008
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.78312704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70459454
PAW double counting = 12846.50674431 -12288.35478354
entropy T*S EENTRO = 0.02472040
eigenvalues EBANDS = -772.12116348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.31640229 eV
energy without entropy = -174.34112269 energy(sigma->0) = -174.32464242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3592714E-01 (-0.3437779E-03)
number of electron 136.0000014 magnetization -0.0011883
augmentation part -6.9113574 magnetization -0.0026156
Broyden mixing:
rms(total) = 0.73351E-01 rms(broyden)= 0.73351E-01
rms(prec ) = 0.77443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
2.4903 1.9936 1.8047 1.8047 1.7391 1.2017 1.1082 1.1082 0.9295 0.9295
0.7281 0.7281 0.7890 0.7890 0.5776 0.5776 0.3605 0.3605 0.2766 0.2766
0.1877 0.1877 0.1250 0.1250 0.0077 0.0025 0.0025 0.0010 0.0017 0.0236
0.0331 0.0764 0.3342 0.3342 0.6921 0.6921 0.5484 0.5484 0.6249 0.6249
0.6096 0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.56439244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70658382
PAW double counting = 12843.70350844 -12285.55240538
entropy T*S EENTRO = 0.02472672
eigenvalues EBANDS = -772.30113027
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.28047515 eV
energy without entropy = -174.30520187 energy(sigma->0) = -174.28871739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.2478040E+05 (-0.2328786E+05)
number of electron 136.0001364 magnetization -0.0207105
augmentation part -6.7046811 magnetization 18.0666348
Broyden mixing:
rms(total) = 0.75824E+01 rms(broyden)= 0.74261E+01
rms(prec ) = 0.77058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.4613 1.9881 1.7975 1.7975 1.7466 1.1482 1.1482 1.1414 0.9228 0.9228
0.7117 0.7117 0.8086 0.8086 0.5693 0.5693 0.6956 0.6956 0.6261 0.6261
0.6238 0.6053 0.5485 0.5485 0.3571 0.3571 0.3342 0.3342 0.2793 0.2793
0.1875 0.1875 0.1243 0.1243 0.0801 0.0331 0.0175 0.0079 0.0027 0.0027
0.0021 0.0021 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.32305692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70641271
PAW double counting = 12843.76893044 -12286.48940050
entropy T*S EENTRO = -0.00024180
eigenvalues EBANDS = -25552.05094168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24954.68532157 eV
energy without entropy = -24954.68507976 energy(sigma->0) = -24954.68524096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2481894E+05 (-0.5444842E+03)
number of electron 136.0000194 magnetization -0.0639861
augmentation part -6.7207295 magnetization 9.6034704
Broyden mixing:
rms(total) = 0.20724E+01 rms(broyden)= 0.16724E+01
rms(prec ) = 0.16908E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6123
2.4616 1.9804 1.7994 1.7994 1.7357 1.1443 1.1443 1.1455 0.9167 0.9167
0.7188 0.7188 0.8234 0.8234 0.5660 0.5660 0.6877 0.6877 0.6246 0.6246
0.6042 0.6042 0.5531 0.5531 0.3574 0.3574 0.3712 0.2779 0.2779 0.1984
0.1984 0.3021 0.1269 0.1269 0.0785 0.0331 0.0177 0.0079 0.0027 0.0027
0.0020 0.0020 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.67604777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.78221784
PAW double counting = 12841.21140332 -12283.06370118
entropy T*S EENTRO = 0.00332607
eigenvalues EBANDS = -738.55626705
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.74770286 eV
energy without entropy = -135.75102893 energy(sigma->0) = -135.74881155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3339787E+02 (-0.1828482E+02)
number of electron 136.0000066 magnetization 0.1195345
augmentation part -6.8515067 magnetization 0.1958224
Broyden mixing:
rms(total) = 0.42272E+00 rms(broyden)= 0.34604E+00
rms(prec ) = 0.34989E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5992
1.8043 1.8043 1.6571 1.4705 1.2345 1.1210 1.1210 1.0817 0.8254 0.8254
0.8155 0.8155 0.5376 0.5376 0.7504 0.7504 0.3351 0.3351 0.3834 0.3834
0.6018 0.6018 0.6519 0.6282 0.6282 0.5543 0.5985 0.3502 0.2452 0.1688
0.1688 0.0946 0.0412 0.0127 0.0127 0.0155 0.0012 0.0009 0.0009 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.42316661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.19751058
PAW double counting = 12861.48492006 -12303.20361739
entropy T*S EENTRO = 0.01372958
eigenvalues EBANDS = -768.93573183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.14557518 eV
energy without entropy = -169.15930476 energy(sigma->0) = -169.15015170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3188138E+01 (-0.3679508E+01)
number of electron 136.0000024 magnetization 0.1427421
augmentation part -6.9096807 magnetization 0.1404838
Broyden mixing:
rms(total) = 0.13856E+00 rms(broyden)= 0.12989E+00
rms(prec ) = 0.13414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
1.7461 1.7461 1.6392 1.6392 1.2634 1.1016 1.1016 1.0712 0.8411 0.8411
0.7945 0.7945 0.5286 0.5286 0.7477 0.7477 0.6023 0.6023 0.6607 0.6262
0.6262 0.6052 0.5565 0.3152 0.3152 0.3801 0.3801 0.1338 0.1338 0.2098
0.2098 0.2477 0.3463 0.1093 0.0441 0.0112 0.0112 0.0005 0.0005 0.0018
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.46070157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65801420
PAW double counting = 12937.34759725 -12379.26165660
entropy T*S EENTRO = 0.02417954
eigenvalues EBANDS = -771.44091948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.33371347 eV
energy without entropy = -172.35789301 energy(sigma->0) = -172.34177331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2018453E+01 (-0.3604885E+00)
number of electron 136.0000015 magnetization 0.1148243
augmentation part -6.9130657 magnetization 0.1087238
Broyden mixing:
rms(total) = 0.79571E-01 rms(broyden)= 0.78414E-01
rms(prec ) = 0.81145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5980
1.7183 1.7183 1.6771 1.6771 1.2645 1.1062 1.1062 1.0721 0.5091 0.5091
0.8475 0.8475 0.8112 0.8112 0.5426 0.5426 0.7348 0.7348 0.3475 0.3475
0.5971 0.5971 0.6584 0.6261 0.6261 0.6033 0.5592 0.3701 0.3701 0.3499
0.2467 0.1619 0.1619 0.0881 0.0881 0.0613 0.0080 0.0080 0.0078 0.0006
0.0006 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.69057229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68099215
PAW double counting = 12965.02064087 -12406.90481466
entropy T*S EENTRO = 0.02472176
eigenvalues EBANDS = -773.23695157
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35216645 eV
energy without entropy = -174.37688821 energy(sigma->0) = -174.36040704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.4301140E+01 (-0.2257350E+01)
number of electron 136.0000014 magnetization 0.0803607
augmentation part -6.9185660 magnetization 0.0707620
Broyden mixing:
rms(total) = 0.33027E+00 rms(broyden)= 0.33017E+00
rms(prec ) = 0.34309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
1.7650 1.7650 1.6280 1.6280 0.7999 0.7999 1.2763 1.1611 1.1611 0.9377
0.9377 0.9251 0.6055 0.6055 0.8127 0.8127 0.3469 0.3469 0.3695 0.3695
0.6946 0.6946 0.6961 0.6050 0.6050 0.6263 0.6035 0.6035 0.5520 0.4583
0.3500 0.2429 0.1659 0.1659 0.0766 0.0547 0.0547 0.0122 0.0122 0.0160
0.0006 0.0006 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.36545783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69778900
PAW double counting = 12948.00571587 -12389.87067442
entropy T*S EENTRO = 0.02471428
eigenvalues EBANDS = -769.26333739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.05102690 eV
energy without entropy = -170.07574118 energy(sigma->0) = -170.05926499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.1659627E+04 (-0.1554280E+04)
number of electron 136.0000782 magnetization 0.0718814
augmentation part -6.9283769 magnetization 0.8084472
Broyden mixing:
rms(total) = 0.83079E+01 rms(broyden)= 0.80694E+01
rms(prec ) = 0.88233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6072
1.8335 1.8335 1.6059 1.6059 1.4574 0.7783 0.7783 1.2099 1.1051 1.1051
0.8675 0.8675 0.6065 0.6065 0.3780 0.3780 0.8264 0.8264 0.3565 0.3565
0.6750 0.6750 0.6866 0.6119 0.6119 0.6246 0.6246 0.5918 0.5621 0.4179
0.3674 0.1393 0.1393 0.2388 0.1889 0.1063 0.0379 0.0112 0.0112 0.0053
0.0053 0.0006 0.0006 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.95668127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70488354
PAW double counting = 12952.85587162 -12391.44508609
entropy T*S EENTRO = -0.01215239
eigenvalues EBANDS = -2432.53104463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1829.67817470 eV
energy without entropy = -1829.66602231 energy(sigma->0) = -1829.67412390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1664921E+04 (-0.7911806E+03)
number of electron 135.9998892 magnetization 0.4043524
augmentation part -6.8527397 magnetization 0.6550526
Broyden mixing:
rms(total) = 0.16066E+01 rms(broyden)= 0.24607E+00
rms(prec ) = 0.25086E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
1.9751 1.7228 1.4815 1.4815 1.4891 0.8454 0.8454 1.0050 0.8502 0.8502
0.8064 0.8064 0.8062 0.6441 0.6441 0.3544 0.3544 0.5294 0.5294 0.6284
0.6284 0.6340 0.5489 0.4365 0.3788 0.3788 0.2260 0.2260 0.1446 0.1446
0.0671 0.0237 0.0237 0.0107 0.0107 0.0030 0.0004 0.0004 0.0043 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12459.53485833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.46161210
PAW double counting = 12939.77963866 -12381.67757925
entropy T*S EENTRO = 0.00627943
eigenvalues EBANDS = -768.98494749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.75727748 eV
energy without entropy = -164.76355691 energy(sigma->0) = -164.75937062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.8299912E+01 (-0.3462292E+01)
number of electron 135.9999984 magnetization 0.2286485
augmentation part -6.9134475 magnetization 0.2147494
Broyden mixing:
rms(total) = 0.34062E+00 rms(broyden)= 0.13033E+00
rms(prec ) = 0.13178E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5670
2.0521 1.8758 1.4775 1.4775 1.4337 0.8913 0.8913 1.0445 0.8508 0.8508
0.8187 0.7992 0.7992 0.6207 0.6207 0.5711 0.5711 0.6732 0.6338 0.6145
0.5580 0.4396 0.3531 0.3531 0.3705 0.3705 0.2685 0.1815 0.1815 0.1917
0.1251 0.1251 0.0809 0.0318 0.0318 0.0090 0.0005 0.0005 0.0030 0.0030
0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12460.13324658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.22822387
PAW double counting = 13064.29218991 -12505.98033799
entropy T*S EENTRO = 0.02389007
eigenvalues EBANDS = -772.14726232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.05718919 eV
energy without entropy = -173.08107926 energy(sigma->0) = -173.06515255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1037414E+01 (-0.1203535E+00)
number of electron 136.0000011 magnetization 0.1173296
augmentation part -6.9134155 magnetization 0.1067082
Broyden mixing:
rms(total) = 0.11453E+00 rms(broyden)= 0.94907E-01
rms(prec ) = 0.97195E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5864
2.1098 1.9101 1.4769 1.4769 1.4539 1.0014 1.0014 1.0544 0.8871 0.8871
0.5728 0.5728 0.8295 0.8295 0.3652 0.3652 0.6357 0.6357 0.7151 0.5497
0.5497 0.6508 0.6508 0.6311 0.5596 0.4219 0.4219 0.4334 0.2058 0.2058
0.1373 0.1373 0.1540 0.0655 0.0222 0.0222 0.0174 0.0043 0.0043 0.0009
0.0009 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.02801390
-Hartree energ DENC = -12458.64771083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66644570
PAW double counting = 13001.42190637 -12443.19067978
entropy T*S EENTRO = 0.02413572
eigenvalues EBANDS = -774.15161007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.09460269 eV
energy without entropy = -174.11873841 energy(sigma->0) = -174.10264793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
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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 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------