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 08:01:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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
NPAR = 3
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 0.923 0.528 0.106- 19 2.31 14 2.39 3 2.43
2 0.858 0.235 0.429- 4 2.34 13 2.38 20 2.42
3 0.134 0.450 0.197- 8 2.31 17 2.34 7 2.38 1 2.43
4 0.100 0.287 0.337- 18 2.29 2 2.34 7 2.35 8 2.54
5 0.821 0.333 0.027- 14 2.34 23 2.35 7 2.36 10 2.37
6 0.959 0.423 0.519- 8 2.34 13 2.37 24 2.39 11 2.40 9 2.62
7 0.085 0.335 0.139- 21 2.34 4 2.35 5 2.36 3 2.38
8 0.200 0.407 0.390- 3 2.31 6 2.34 22 2.36 4 2.54
9 0.834 0.547 0.520- 11 2.36 27 2.37 6 2.62
10 0.775 0.245 0.882- 28 2.37 5 2.37 12 2.40 31 2.46
11 0.060 0.511 0.653- 16 2.35 9 2.36 6 2.40 25 2.40
12 0.022 0.207 0.764- 26 2.35 10 2.40 15 2.51
13 0.903 0.312 0.596- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.953- 16 2.33 5 2.34 32 2.36 1 2.39
15 0.143 0.324 0.737- 29 2.33 16 2.38 13 2.40 12 2.51 26 2.51
16 0.100 0.435 0.819- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.415 0.470 0.121- 19 2.28 30 2.33 3 2.34 23 2.62
18 0.373 0.283 0.423- 4 2.29 29 2.33 20 2.34
19 0.687 0.478 0.204- 17 2.28 1 2.31 24 2.34
20 0.647 0.313 0.344- 18 2.34 23 2.35 24 2.42 2 2.42
21 0.333 0.322 0.014- 7 2.34 26 2.36 30 2.37 23 2.39
22 0.435 0.436 0.520- 8 2.36 24 2.37 29 2.43 25 2.47 27 2.48
23 0.570 0.352 0.146- 20 2.35 5 2.35 21 2.39 17 2.62
24 0.694 0.431 0.402- 19 2.34 22 2.37 6 2.39 20 2.42
25 0.309 0.551 0.541- 35 1.74 11 2.40 22 2.47 27 2.56
26 0.280 0.235 0.870- 12 2.35 21 2.36 28 2.40 15 2.51
27 0.595 0.519 0.649- 35 1.67 9 2.37 32 2.38 22 2.48 25 2.56
28 0.539 0.210 0.754- 10 2.37 26 2.40 31 2.54
29 0.401 0.327 0.622- 18 2.33 15 2.33 31 2.37 22 2.43
30 0.369 0.430 0.921- 32 2.32 17 2.33 16 2.34 21 2.37
31 0.670 0.328 0.729- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.54
32 0.629 0.439 0.813- 30 2.32 14 2.36 27 2.38 31 2.38
33 0.648 0.687 0.627- 34 0.71
34 0.635 0.693 0.564- 33 0.71
35 0.445 0.580 0.658- 27 1.67 25 1.74
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)
0.923213850 0.528098040 0.106438520
0.857660830 0.234821210 0.429485940
0.133723720 0.450242940 0.197302920
0.099873180 0.286654100 0.336960550
0.821373810 0.333342160 0.026885070
0.958707120 0.422652240 0.518966480
0.085047580 0.334910650 0.138688670
0.199565180 0.406576570 0.389833210
0.834038860 0.546978880 0.520453450
0.774548570 0.244786100 0.881756300
0.060078240 0.511230230 0.653465620
0.021768100 0.206962640 0.764423940
0.903198570 0.311943350 0.595742810
0.864168940 0.443860240 0.952808130
0.143384990 0.324455150 0.736561760
0.100197660 0.435458320 0.818665030
0.414830020 0.470024760 0.120740270
0.373256310 0.283468990 0.423015820
0.687429620 0.477896520 0.204041010
0.647042830 0.313341710 0.343770480
0.332522020 0.322128810 0.014394060
0.434886940 0.436013020 0.520365770
0.569752080 0.352051170 0.146473790
0.694170070 0.430548590 0.402244300
0.309369690 0.551376450 0.540848730
0.279975110 0.234560700 0.870154850
0.594900910 0.519159690 0.649466590
0.539408800 0.210109550 0.754124770
0.400714630 0.326780010 0.621748430
0.368885330 0.430390590 0.920891480
0.669986250 0.328195450 0.729360620
0.629210960 0.439295140 0.812622600
0.648044130 0.686525100 0.627487270
0.635232390 0.693366430 0.563681150
0.445292970 0.580466630 0.658021840
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= 105
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 37
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)
0.92321385 0.52809804 0.10643852
0.85766083 0.23482121 0.42948594
0.13372372 0.45024294 0.19730292
0.09987318 0.28665410 0.33696055
0.82137381 0.33334216 0.02688507
0.95870712 0.42265224 0.51896648
0.08504758 0.33491065 0.13868867
0.19956518 0.40657657 0.38983321
0.83403886 0.54697888 0.52045345
0.77454857 0.24478610 0.88175630
0.06007824 0.51123023 0.65346562
0.02176810 0.20696264 0.76442394
0.90319857 0.31194335 0.59574281
0.86416894 0.44386024 0.95280813
0.14338499 0.32445515 0.73656176
0.10019766 0.43545832 0.81866503
0.41483002 0.47002476 0.12074027
0.37325631 0.28346899 0.42301582
0.68742962 0.47789652 0.20404101
0.64704283 0.31334171 0.34377048
0.33252202 0.32212881 0.01439406
0.43488694 0.43601302 0.52036577
0.56975208 0.35205117 0.14647379
0.69417007 0.43054859 0.40224430
0.30936969 0.55137645 0.54084873
0.27997511 0.23456070 0.87015485
0.59490091 0.51915969 0.64946659
0.53940880 0.21010955 0.75412477
0.40071463 0.32678001 0.62174843
0.36888533 0.43039059 0.92089148
0.66998625 0.32819545 0.72936062
0.62921096 0.43929514 0.81262260
0.64804413 0.68652510 0.62748727
0.63523239 0.69336643 0.56368115
0.44529297 0.58046663 0.65802184
position of ions in cartesian coordinates (Angst):
7.07468005 10.38404457 1.15350192
6.57234071 4.61731293 4.65445080
1.02473824 8.85317195 2.13822304
0.76533817 5.63650823 3.65172909
6.29426964 6.55454023 0.29136049
7.34666853 8.31065326 5.62417468
0.65172811 6.58538160 1.50300518
1.52928793 7.99455575 4.22472385
6.39132319 10.75530042 5.64028936
5.93544315 4.81325356 9.55582228
0.46038556 10.05237114 7.08177683
0.16681113 4.06952709 8.28426099
6.92130096 6.13377329 6.45621973
6.62221300 8.72766829 10.32582943
1.09877352 6.37979406 7.98231130
0.76782469 8.56246049 8.87208578
3.17888393 9.24214386 1.30849370
2.86030043 5.57387910 4.58433243
5.26784192 9.39692706 2.21124548
4.95835391 6.16126938 3.72553007
2.54814949 6.33405100 0.15599217
3.33258211 8.57336761 5.63933914
4.36606716 6.92241736 1.58737455
5.31949466 8.46591998 4.35922606
2.37073087 10.84177027 5.86131831
2.14547727 4.61219050 9.43009435
4.55878516 10.20828890 7.03843830
4.13354358 4.13140509 8.17264620
3.07071628 6.42550801 6.73804939
2.82680517 8.46281321 9.97994040
5.13417163 6.45333995 7.90427067
4.82170651 8.63790427 8.80660240
4.96602697 13.49921169 6.80024269
4.86784933 13.63373345 6.10875918
3.41232456 11.41377339 7.13115377
--------------------------------------------------------------------------------------------------------
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 254502. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 1363
Maximum index for augmentation-charges 1462 (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 : 1680
total energy-change (2. order) : 0.6006061E+03 (-0.3892337E+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 = 9061.80646650
-Hartree energ DENC = -12341.43230460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00092166
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01065909
eigenvalues EBANDS = -197.21458489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.60606446 eV
energy without entropy = 600.61672356 energy(sigma->0) = 600.60961750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6888104E+03 (-0.6535972E+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 = 9061.80646650
-Hartree energ DENC = -12341.43230460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00092166
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01051618
eigenvalues EBANDS = -886.02517532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.20438306 eV
energy without entropy = -88.19386688 energy(sigma->0) = -88.20087767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7392057E+02 (-0.7217180E+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 = 9061.80646650
-Hartree energ DENC = -12341.43230460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00092166
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01804104
eigenvalues EBANDS = -959.93821842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.12495101 eV
energy without entropy = -162.10690997 energy(sigma->0) = -162.11893733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.3009850E+01 (-0.2989764E+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 = 9061.80646650
-Hartree energ DENC = -12341.43230460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00092166
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01991451
eigenvalues EBANDS = -962.94619472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.13480079 eV
energy without entropy = -165.11488628 energy(sigma->0) = -165.12816262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1496767E+00 (-0.1495744E+00)
number of electron 136.0000029 magnetization 30.3193079
augmentation part -6.9870443 magnetization 26.9359113
Broyden mixing:
rms(total) = 0.25324E+01 rms(broyden)= 0.25323E+01
rms(prec ) = 0.26667E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12341.43230460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00092166
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01989568
eigenvalues EBANDS = -963.09589028
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.28447752 eV
energy without entropy = -165.26458184 energy(sigma->0) = -165.27784563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.1232716E+05 (-0.1180561E+05)
number of electron 135.9999987 magnetization 30.2642606
augmentation part -6.5694110 magnetization 14.4294697
Broyden mixing:
rms(total) = 0.12692E+02 rms(broyden)= 0.12592E+02
rms(prec ) = 0.13145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0140
0.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12446.83821588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.98693056
PAW double counting = 6204.86827285 -5645.65990499
entropy T*S EENTRO = 0.00584746
eigenvalues EBANDS = -13200.73140287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12492.44807979 eV
energy without entropy = -12492.45392725 energy(sigma->0) = -12492.45002895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1238145E+05 (-0.7620475E+03)
number of electron 136.0000028 magnetization 28.4581195
augmentation part -6.8635856 magnetization 19.8812245
Broyden mixing:
rms(total) = 0.29230E+01 rms(broyden)= 0.26256E+01
rms(prec ) = 0.26497E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1944
0.3618 0.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12443.64088553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.57252918
PAW double counting = 6356.99454257 -5797.30213859
entropy T*S EENTRO = 0.01157778
eigenvalues EBANDS = -831.38593436
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.00111310 eV
energy without entropy = -111.01269089 energy(sigma->0) = -111.00497237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.2746219E+02 (-0.1474117E+02)
number of electron 136.0000028 magnetization 23.2282538
augmentation part -7.0287491 magnetization 19.9686823
Broyden mixing:
rms(total) = 0.15614E+01 rms(broyden)= 0.15410E+01
rms(prec ) = 0.15799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5515
1.2648 0.0263 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12462.45575619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.72460924
PAW double counting = 8675.45264398 -8115.13197366
entropy T*S EENTRO = -0.01170351
eigenvalues EBANDS = -833.48615856
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.46330300 eV
energy without entropy = -138.45159948 energy(sigma->0) = -138.45940182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.3209691E+01 (-0.2899642E+01)
number of electron 136.0000029 magnetization 19.3488334
augmentation part -7.0101712 magnetization 16.6139497
Broyden mixing:
rms(total) = 0.99271E+00 rms(broyden)= 0.99138E+00
rms(prec ) = 0.10185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
1.7394 0.0263 0.6981 0.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12517.03511867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.67762631
PAW double counting = 13008.66049109 -12449.71021162
entropy T*S EENTRO = -0.02148685
eigenvalues EBANDS = -784.78329551
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.67299368 eV
energy without entropy = -141.65150683 energy(sigma->0) = -141.66583139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.7885010E+00 (-0.3640732E+01)
number of electron 136.0000029 magnetization 17.7898753
augmentation part -6.9793804 magnetization 15.4261128
Broyden mixing:
rms(total) = 0.90535E+00 rms(broyden)= 0.90515E+00
rms(prec ) = 0.92445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
1.8523 0.0263 0.3957 0.6648 0.6648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12552.68045873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.26386447
PAW double counting = 14269.13424844 -13715.73561160
entropy T*S EENTRO = -0.02509695
eigenvalues EBANDS = -743.78496556
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.46149467 eV
energy without entropy = -142.43639772 energy(sigma->0) = -142.45312902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2673
total energy-change (2. order) :-0.4334668E+03 (-0.3764327E+03)
number of electron 135.9999946 magnetization 17.7842051
augmentation part -6.8974977 magnetization 11.7987686
Broyden mixing:
rms(total) = 0.81060E+01 rms(broyden)= 0.79532E+01
rms(prec ) = 0.86907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6008
1.8475 0.0263 0.3965 0.6619 0.6619 0.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12561.77727947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.17972497
PAW double counting = 14307.47347948 -13745.34673944
entropy T*S EENTRO = 0.02030394
eigenvalues EBANDS = -1176.01260944
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -575.92831570 eV
energy without entropy = -575.94861964 energy(sigma->0) = -575.93508368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4213451E+03 (-0.6567013E+03)
number of electron 136.0000029 magnetization 16.3342509
augmentation part -6.8788609 magnetization 13.3443267
Broyden mixing:
rms(total) = 0.19871E+01 rms(broyden)= 0.15347E+01
rms(prec ) = 0.16593E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5677
1.9062 0.8382 0.6605 0.4071 0.0263 0.1232 0.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12563.44163594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.58675271
PAW double counting = 14303.89530952 -13744.47208834
entropy T*S EENTRO = -0.02628060
eigenvalues EBANDS = -754.84602212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.58321600 eV
energy without entropy = -154.55693540 energy(sigma->0) = -154.57445580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1551005E+02 (-0.1012863E+03)
number of electron 136.0000025 magnetization 14.8612834
augmentation part -6.9876268 magnetization 12.7136101
Broyden mixing:
rms(total) = 0.84556E+00 rms(broyden)= 0.80132E+00
rms(prec ) = 0.81823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5449
1.9598 0.7735 0.7735 0.3955 0.0263 0.2757 0.1428 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12567.33754952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.21948079
PAW double counting = 14301.36984936 -13743.28730925
entropy T*S EENTRO = -0.03957857
eigenvalues EBANDS = -729.45335303
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.07316760 eV
energy without entropy = -139.03358904 energy(sigma->0) = -139.05997475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.1208838E+02 (-0.6150666E+01)
number of electron 136.0000028 magnetization 11.5740777
augmentation part -6.9661424 magnetization 10.2244921
Broyden mixing:
rms(total) = 0.66738E+00 rms(broyden)= 0.66478E+00
rms(prec ) = 0.67670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5894
2.1020 0.9310 0.9310 0.4222 0.4222 0.0263 0.3209 0.1369 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12573.90040714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.07511749
PAW double counting = 14386.58178204 -13829.23185549
entropy T*S EENTRO = -0.01871262
eigenvalues EBANDS = -732.41149275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.16154926 eV
energy without entropy = -151.14283664 energy(sigma->0) = -151.15531172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.5959820E+00 (-0.2431147E+01)
number of electron 136.0000025 magnetization 7.3767299
augmentation part -6.9585678 magnetization 6.6210797
Broyden mixing:
rms(total) = 0.50536E+00 rms(broyden)= 0.50516E+00
rms(prec ) = 0.51069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
2.1845 1.4181 1.0353 0.5887 0.5887 0.4060 0.0263 0.2725 0.1361 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12584.76037777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.44012193
PAW double counting = 14082.88214142 -13525.05207905
entropy T*S EENTRO = -0.00159326
eigenvalues EBANDS = -719.08779085
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.56556724 eV
energy without entropy = -150.56397398 energy(sigma->0) = -150.56503615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.1207005E+02 (-0.2493516E+01)
number of electron 136.0000029 magnetization 4.0150745
augmentation part -6.9209535 magnetization 3.8061133
Broyden mixing:
rms(total) = 0.46888E+00 rms(broyden)= 0.46867E+00
rms(prec ) = 0.48098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8350
3.8125 1.9922 0.9197 0.5667 0.5667 0.4449 0.4449 0.0263 0.2625 0.1360
0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12589.53419005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.71909062
PAW double counting = 13584.89621106 -13026.87031303
entropy T*S EENTRO = 0.00255278
eigenvalues EBANDS = -723.30503846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.63561412 eV
energy without entropy = -162.63816690 energy(sigma->0) = -162.63646505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) :-0.1219982E+05 (-0.1158164E+05)
number of electron 135.9999998 magnetization 4.0244147
augmentation part -6.7832971 magnetization -6.4628438
Broyden mixing:
rms(total) = 0.69322E+01 rms(broyden)= 0.67402E+01
rms(prec ) = 0.70089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
3.8162 1.9937 0.9152 0.5674 0.5674 0.4455 0.4455 0.0263 0.2626 0.1360
0.0124 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12595.50037922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.26327609
PAW double counting = 13163.76387420 -12606.23180649
entropy T*S EENTRO = 0.00976229
eigenvalues EBANDS = -12914.13222150
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12362.45979262 eV
energy without entropy = -12362.46955491 energy(sigma->0) = -12362.46304671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.1221800E+05 (-0.5201112E+03)
number of electron 136.0000027 magnetization 3.8459082
augmentation part -6.7534750 magnetization 1.1953237
Broyden mixing:
rms(total) = 0.16044E+01 rms(broyden)= 0.94937E+00
rms(prec ) = 0.96549E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
4.1571 1.9042 0.8336 0.8336 0.4895 0.4895 0.3751 0.0263 0.2443 0.2443
0.1359 0.0124 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12595.63439587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.48870600
PAW double counting = 13161.19239134 -12603.11866841
entropy T*S EENTRO = -0.02152740
eigenvalues EBANDS = -702.28740208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46405422 eV
energy without entropy = -144.44252681 energy(sigma->0) = -144.45687842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.2139377E+02 (-0.1162073E+02)
number of electron 136.0000028 magnetization 2.5173054
augmentation part -6.8760561 magnetization 2.5696037
Broyden mixing:
rms(total) = 0.39315E+00 rms(broyden)= 0.29582E+00
rms(prec ) = 0.31093E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
4.9558 1.8384 0.9601 0.9601 0.5562 0.5562 0.5064 0.0263 0.3802 0.2889
0.1359 0.2220 0.0124 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12593.05738238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.37092268
PAW double counting = 13561.91120506 -13003.78170826
entropy T*S EENTRO = 0.02537945
eigenvalues EBANDS = -720.47865414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.85782876 eV
energy without entropy = -165.88320821 energy(sigma->0) = -165.86628857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.4747246E+01 (-0.1196631E+01)
number of electron 136.0000029 magnetization 2.2113471
augmentation part -6.8880706 magnetization 2.2482925
Broyden mixing:
rms(total) = 0.34133E+00 rms(broyden)= 0.33666E+00
rms(prec ) = 0.35315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
5.4524 1.9366 1.1517 1.1517 0.5231 0.5231 0.5849 0.5176 0.0263 0.3019
0.3019 0.2589 0.1359 0.0124 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12587.49321341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.52863233
PAW double counting = 13698.51900596 -13140.30254705
entropy T*S EENTRO = 0.03130676
eigenvalues EBANDS = -728.72524852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.60507440 eV
energy without entropy = -170.63638115 energy(sigma->0) = -170.61550998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.1742047E+01 (-0.1209109E+00)
number of electron 136.0000029 magnetization 1.6297839
augmentation part -6.8900216 magnetization 1.6215306
Broyden mixing:
rms(total) = 0.31894E+00 rms(broyden)= 0.31868E+00
rms(prec ) = 0.33497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9366
5.8112 2.4696 1.3067 1.3067 0.7170 0.7170 0.5983 0.4919 0.4919 0.0263
0.3410 0.3100 0.2441 0.1359 0.0124 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12578.76403896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.75002707
PAW double counting = 13610.22176271 -13051.94698911
entropy T*S EENTRO = 0.02818476
eigenvalues EBANDS = -738.03026777
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.34712123 eV
energy without entropy = -172.37530600 energy(sigma->0) = -172.35651616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) : 0.2688854E+01 (-0.6848620E+00)
number of electron 136.0000028 magnetization 1.4209014
augmentation part -6.9034631 magnetization 1.3946695
Broyden mixing:
rms(total) = 0.23207E+00 rms(broyden)= 0.23205E+00
rms(prec ) = 0.23999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
5.9705 2.6221 1.2274 1.2274 0.7723 0.7723 0.6122 0.0263 0.4642 0.4642
0.1359 0.3358 0.3358 0.3121 0.2445 0.0124 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12568.01156477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.81288419
PAW double counting = 13423.94503282 -12865.60079232
entropy T*S EENTRO = 0.02641479
eigenvalues EBANDS = -745.09872755
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.65826702 eV
energy without entropy = -169.68468182 energy(sigma->0) = -169.66707196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2721
total energy-change (2. order) :-0.7022329E+04 (-0.6591888E+04)
number of electron 135.9999986 magnetization 1.4249099
augmentation part -6.7831279 magnetization -4.4731308
Broyden mixing:
rms(total) = 0.70698E+01 rms(broyden)= 0.69395E+01
rms(prec ) = 0.72333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
5.9707 2.6219 1.2273 1.2273 0.7724 0.7724 0.6124 0.4642 0.4642 0.0263
0.3358 0.3358 0.3123 0.2445 0.1359 0.0124 0.0001 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12565.08405464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.99673359
PAW double counting = 13285.08279364 -12727.12007111
entropy T*S EENTRO = 0.00558808
eigenvalues EBANDS = -7769.76935766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7191.98758109 eV
energy without entropy = -7191.99316916 energy(sigma->0) = -7191.98944378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7034346E+04 (-0.4695269E+03)
number of electron 136.0000027 magnetization 1.5682794
augmentation part -6.8122980 magnetization -1.0727788
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.50558E+00
rms(prec ) = 0.51955E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
5.9507 2.6138 1.2299 1.2299 0.8039 0.8039 0.5578 0.4502 0.4502 0.3536
0.3536 0.2971 0.2423 0.0263 0.1359 0.1063 0.0124 0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12565.35275674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.75218053
PAW double counting = 13283.83633949 -12725.47887013
entropy T*S EENTRO = -0.01730559
eigenvalues EBANDS = -739.77148242
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.64200174 eV
energy without entropy = -157.62469615 energy(sigma->0) = -157.63623321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1281272E+02 (-0.6755393E+01)
number of electron 136.0000028 magnetization 1.0446283
augmentation part -6.8903215 magnetization 1.0098792
Broyden mixing:
rms(total) = 0.29835E+00 rms(broyden)= 0.20629E+00
rms(prec ) = 0.21949E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
6.2834 2.5599 1.5037 1.0833 1.0833 0.7061 0.7061 0.5570 0.4717 0.4717
0.0263 0.3255 0.3255 0.2463 0.1359 0.2372 0.2372 0.0124 0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12563.89270747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.82220922
PAW double counting = 13410.46322759 -12852.06995550
entropy T*S EENTRO = 0.02884979
eigenvalues EBANDS = -750.05618508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.45472571 eV
energy without entropy = -170.48357549 energy(sigma->0) = -170.46434230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.3119561E+01 (-0.1086850E+01)
number of electron 136.0000029 magnetization 0.9072288
augmentation part -6.9070350 magnetization 0.8854627
Broyden mixing:
rms(total) = 0.25454E+00 rms(broyden)= 0.25037E+00
rms(prec ) = 0.26365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
6.6223 2.5520 1.6641 1.1364 1.1364 1.0644 0.6066 0.5603 0.5603 0.0263
0.4058 0.3743 0.3743 0.3069 0.1359 0.2464 0.2614 0.2614 0.0124 0.0055
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12559.21997033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.32178725
PAW double counting = 13398.03716877 -12839.67556129
entropy T*S EENTRO = 0.02546378
eigenvalues EBANDS = -757.31385495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.57428706 eV
energy without entropy = -173.59975084 energy(sigma->0) = -173.58277499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) : 0.3027718E+00 (-0.3900936E-01)
number of electron 136.0000028 magnetization 0.7877290
augmentation part -6.9091250 magnetization 0.7694497
Broyden mixing:
rms(total) = 0.23130E+00 rms(broyden)= 0.23112E+00
rms(prec ) = 0.24415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
6.7206 2.7486 1.5366 1.3679 1.1522 1.1522 0.6445 0.5684 0.5684 0.5706
0.4726 0.4726 0.0263 0.3280 0.3280 0.1359 0.2469 0.2514 0.2514 0.0124
0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12556.77705407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.47746313
PAW double counting = 13355.01262158 -12796.65642324
entropy T*S EENTRO = 0.02576654
eigenvalues EBANDS = -759.29321708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.27151522 eV
energy without entropy = -173.29728176 energy(sigma->0) = -173.28010406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4666346E+00 (-0.8571616E-02)
number of electron 136.0000029 magnetization 0.6652727
augmentation part -6.9074932 magnetization 0.6492934
Broyden mixing:
rms(total) = 0.22747E+00 rms(broyden)= 0.22746E+00
rms(prec ) = 0.24002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
6.8127 2.8533 1.7529 1.7529 1.0027 1.0027 0.6966 0.6966 0.6939 0.5764
0.4929 0.4465 0.4465 0.0263 0.3536 0.3169 0.1359 0.2467 0.2512 0.2512
0.0124 0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12554.05667134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61194240
PAW double counting = 13270.39050474 -12712.05417175
entropy T*S EENTRO = 0.02578042
eigenvalues EBANDS = -762.32590371
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.73814984 eV
energy without entropy = -173.76393026 energy(sigma->0) = -173.74674331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.7346955E+01 (-0.9885595E+02)
number of electron 136.0000024 magnetization 0.6650083
augmentation part -6.9615171 magnetization -0.1617011
Broyden mixing:
rms(total) = 0.62283E+00 rms(broyden)= 0.62252E+00
rms(prec ) = 0.71371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
6.8089 2.8592 1.8182 1.8182 0.9265 0.9265 0.7655 0.7105 0.7105 0.5393
0.5177 0.4473 0.4473 0.0263 0.3515 0.3174 0.1359 0.2467 0.2511 0.2511
0.0124 0.0150 0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12552.26497850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68780288
PAW double counting = 13197.32212467 -12639.09873345
entropy T*S EENTRO = -0.03715850
eigenvalues EBANDS = -756.51890080
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.39119527 eV
energy without entropy = -166.35403677 energy(sigma->0) = -166.37880910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.9581942E+01 (-0.3771444E+01)
number of electron 136.0000028 magnetization 0.6673167
augmentation part -6.9080159 magnetization 0.6548138
Broyden mixing:
rms(total) = 0.35847E+00 rms(broyden)= 0.35799E+00
rms(prec ) = 0.37319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
6.8161 2.8575 1.9093 1.9093 0.8674 0.8440 0.8440 0.7440 0.7440 0.5531
0.5531 0.4451 0.4451 0.3473 0.3184 0.2467 0.2510 0.2510 0.1359 0.0263
0.0468 0.0124 0.0117 0.0006 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12552.40875563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68757365
PAW double counting = 13192.27271921 -12633.96044944
entropy T*S EENTRO = 0.02594634
eigenvalues EBANDS = -766.10927830
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.97313727 eV
energy without entropy = -175.99908361 energy(sigma->0) = -175.98178605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.2055629E+01 (-0.1612248E+01)
number of electron 136.0000029 magnetization 0.5940665
augmentation part -6.9063310 magnetization 0.5791625
Broyden mixing:
rms(total) = 0.22647E+00 rms(broyden)= 0.22606E+00
rms(prec ) = 0.23829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
6.8605 2.8485 2.0027 2.0027 0.8561 0.8561 0.7918 0.7918 0.6912 0.6912
0.4807 0.4807 0.4097 0.4097 0.3266 0.3266 0.2468 0.2521 0.2521 0.1359
0.0263 0.0124 0.0268 0.0115 0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12552.34127360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69264348
PAW double counting = 13188.10162211 -12629.78623236
entropy T*S EENTRO = 0.02579536
eigenvalues EBANDS = -764.11903061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.91750840 eV
energy without entropy = -173.94330375 energy(sigma->0) = -173.92610685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) : 0.1145974E+00 (-0.3851901E-01)
number of electron 136.0000029 magnetization 0.4610133
augmentation part -6.9084019 magnetization 0.4493755
Broyden mixing:
rms(total) = 0.19821E+00 rms(broyden)= 0.19819E+00
rms(prec ) = 0.21012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8865
7.0810 2.9280 2.3530 2.3530 1.0361 1.0361 1.0516 0.7119 0.7119 0.5749
0.5749 0.4539 0.4539 0.4921 0.4921 0.3436 0.3201 0.2467 0.2514 0.2514
0.1359 0.0263 0.0124 0.0257 0.0115 0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12551.08413243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.75027904
PAW double counting = 13139.11791957 -12580.81878108
entropy T*S EENTRO = 0.02581830
eigenvalues EBANDS = -765.18771052
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.80291100 eV
energy without entropy = -173.82872930 energy(sigma->0) = -173.81151710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.7906270E+00 (-0.5036446E-01)
number of electron 136.0000028 magnetization 0.3950496
augmentation part -6.9103003 magnetization 0.3883328
Broyden mixing:
rms(total) = 0.16537E+00 rms(broyden)= 0.16536E+00
rms(prec ) = 0.17686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
7.1650 2.9313 2.4293 2.4293 1.1179 1.0291 1.0291 0.7202 0.6174 0.5733
0.5733 0.4842 0.4842 0.5165 0.4221 0.4221 0.3361 0.3228 0.2467 0.2518
0.2518 0.1359 0.0263 0.0124 0.0257 0.0115 0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12549.73119907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80290224
PAW double counting = 13065.86116880 -12507.58015549
entropy T*S EENTRO = 0.02583042
eigenvalues EBANDS = -765.67928060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.01228397 eV
energy without entropy = -173.03811439 energy(sigma->0) = -173.02089411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.1041007E+01 (-0.6297141E-01)
number of electron 136.0000029 magnetization 0.3272127
augmentation part -6.9092338 magnetization 0.3202732
Broyden mixing:
rms(total) = 0.18207E+00 rms(broyden)= 0.18207E+00
rms(prec ) = 0.19336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
7.3752 2.8672 2.8672 2.6529 1.2125 1.0592 1.0592 0.7907 0.6207 0.6207
0.5878 0.5878 0.5269 0.5269 0.4416 0.4416 0.0263 0.3395 0.3216 0.2516
0.2516 0.1359 0.2467 0.2678 0.0124 0.0257 0.0115 0.0006 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12549.12935501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81752613
PAW double counting = 13033.44397573 -12475.16526538
entropy T*S EENTRO = 0.02582189
eigenvalues EBANDS = -767.30519647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.05329117 eV
energy without entropy = -174.07911305 energy(sigma->0) = -174.06189846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1796154E+00 (-0.3712201E-02)
number of electron 136.0000029 magnetization 0.2422666
augmentation part -6.9091618 magnetization 0.2372085
Broyden mixing:
rms(total) = 0.16767E+00 rms(broyden)= 0.16767E+00
rms(prec ) = 0.17864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9107
7.5223 3.1145 3.1145 2.6245 1.0924 1.0924 0.9969 0.9969 0.6430 0.6430
0.5569 0.5569 0.5386 0.5386 0.4559 0.4559 0.4344 0.3492 0.2516 0.2516
0.3103 0.3150 0.2467 0.1359 0.0263 0.0124 0.0257 0.0115 0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12548.97056586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82465719
PAW double counting = 12988.39350943 -12430.11885968
entropy T*S EENTRO = 0.02585914
eigenvalues EBANDS = -767.27321582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.87367579 eV
energy without entropy = -173.89953493 energy(sigma->0) = -173.88229550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1468999E+00 (-0.1206286E-02)
number of electron 136.0000029 magnetization 0.1778628
augmentation part -6.9086384 magnetization 0.1747263
Broyden mixing:
rms(total) = 0.15795E+00 rms(broyden)= 0.15795E+00
rms(prec ) = 0.16853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
7.7548 3.3553 3.3553 2.7236 1.2310 1.2310 0.9805 0.9805 0.7409 0.7409
0.6158 0.6158 0.5523 0.5523 0.5351 0.5351 0.4409 0.4409 0.0263 0.1359
0.2516 0.2516 0.3411 0.3209 0.2467 0.2890 0.0124 0.0257 0.0115 0.0006
0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12548.55830310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83257737
PAW double counting = 12926.49998365 -12368.23307409
entropy T*S EENTRO = 0.02592758
eigenvalues EBANDS = -767.81678653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02057566 eV
energy without entropy = -174.04650325 energy(sigma->0) = -174.02921819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.2184907E+01 (-0.2629365E+00)
number of electron 136.0000029 magnetization 0.1774841
augmentation part -6.9065295 magnetization 0.1743144
Broyden mixing:
rms(total) = 0.25654E+00 rms(broyden)= 0.25646E+00
rms(prec ) = 0.26824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
7.7542 3.3505 3.3505 2.7303 1.2379 1.2379 0.9815 0.9815 0.7324 0.7324
0.6283 0.6283 0.5493 0.5493 0.5350 0.5350 0.4415 0.4415 0.3412 0.3209
0.2516 0.2516 0.2908 0.2467 0.1359 0.0263 0.0124 0.0257 0.0182 0.0115
0.0006 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12548.23926957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83024534
PAW double counting = 12867.11568704 -12308.85641232
entropy T*S EENTRO = 0.02597899
eigenvalues EBANDS = -770.31547537
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.20548236 eV
energy without entropy = -176.23146135 energy(sigma->0) = -176.21414203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.7366855E+00 (-0.4674277E-01)
number of electron 136.0000029 magnetization 0.1682211
augmentation part -6.9069489 magnetization 0.1652884
Broyden mixing:
rms(total) = 0.21701E+00 rms(broyden)= 0.21700E+00
rms(prec ) = 0.22807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
7.7964 3.3742 3.3742 2.7356 1.2834 1.2834 0.8795 0.8795 0.8405 0.8405
0.6376 0.6376 0.5717 0.5717 0.5353 0.5353 0.4415 0.4415 0.3410 0.3210
0.2516 0.2516 0.2906 0.2467 0.1359 0.0263 0.1772 0.0124 0.0257 0.0115
0.0070 0.0055 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12548.23726759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82840520
PAW double counting = 12866.93212897 -12308.67247398
entropy T*S EENTRO = 0.02597401
eigenvalues EBANDS = -769.58300722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.46879682 eV
energy without entropy = -175.49477083 energy(sigma->0) = -175.47745482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.2821483E+01 (-0.7166790E+00)
number of electron 136.0000027 magnetization 0.1655754
augmentation part -6.9085617 magnetization 0.1657766
Broyden mixing:
rms(total) = 0.55852E+00 rms(broyden)= 0.55678E+00
rms(prec ) = 0.57148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
7.8077 3.3877 3.3877 2.7323 1.2872 1.2872 0.8629 0.8629 0.8622 0.8622
0.6351 0.6351 0.5663 0.5663 0.5393 0.5393 0.4416 0.4416 0.3412 0.3209
0.2516 0.2516 0.2927 0.2467 0.1359 0.0263 0.1406 0.0257 0.0124 0.0122
0.0115 0.0006 0.0055 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12548.14612436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82847384
PAW double counting = 12862.68361247 -12304.42592429
entropy T*S EENTRO = 0.02603175
eigenvalues EBANDS = -772.49365535
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.29027944 eV
energy without entropy = -178.31631119 energy(sigma->0) = -178.29895669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.4048962E+01 (-0.4263922E+01)
number of electron 136.0000028 magnetization 0.1204867
augmentation part -6.9077807 magnetization 0.1181835
Broyden mixing:
rms(total) = 0.17685E+00 rms(broyden)= 0.17282E+00
rms(prec ) = 0.18383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
7.9014 3.4576 3.4576 2.7499 1.3014 1.3014 0.8786 0.8786 0.9048 0.9048
0.5702 0.5702 0.6207 0.6207 0.5288 0.5288 0.4389 0.4389 0.2516 0.2516
0.3390 0.3223 0.3015 0.2467 0.1359 0.2393 0.0263 0.1128 0.0124 0.0257
0.0163 0.0115 0.0006 0.0052 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12548.13581014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79271111
PAW double counting = 12862.48426719 -12304.22485099
entropy T*S EENTRO = 0.02595633
eigenvalues EBANDS = -768.49242336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.24131789 eV
energy without entropy = -174.26727421 energy(sigma->0) = -174.24996999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.2081787E+00 (-0.6395127E-01)
number of electron 136.0000029 magnetization 0.1018940
augmentation part -6.9080215 magnetization 0.1012327
Broyden mixing:
rms(total) = 0.13913E+00 rms(broyden)= 0.13887E+00
rms(prec ) = 0.14865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
8.4715 3.9073 3.9073 2.7127 1.4680 1.4680 1.1517 0.9578 0.9578 0.7569
0.7015 0.7015 0.5561 0.5561 0.5551 0.5551 0.5481 0.4425 0.4425 0.3421
0.2516 0.2516 0.3191 0.3134 0.2467 0.1359 0.2366 0.0263 0.1630 0.0124
0.0257 0.0157 0.0115 0.0006 0.0055 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12547.92329212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82070959
PAW double counting = 12837.77886640 -12279.52231239
entropy T*S EENTRO = 0.02600000
eigenvalues EBANDS = -768.46594571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03313921 eV
energy without entropy = -174.05913922 energy(sigma->0) = -174.04180588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) : 0.5604954E-01 (-0.7700564E-03)
number of electron 136.0000029 magnetization 0.0740936
augmentation part -6.9079172 magnetization 0.0739791
Broyden mixing:
rms(total) = 0.13218E+00 rms(broyden)= 0.13217E+00
rms(prec ) = 0.14173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
8.8394 4.2039 4.2039 2.7107 1.5464 1.5464 1.1658 0.9580 0.9580 0.7801
0.7801 0.5352 0.5352 0.6028 0.6028 0.5789 0.5789 0.4352 0.4352 0.4383
0.4383 0.3435 0.3203 0.2516 0.2516 0.2467 0.2790 0.1359 0.0263 0.1487
0.0124 0.0257 0.0157 0.0115 0.0006 0.0055 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12547.98609197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81279042
PAW double counting = 12822.62140779 -12264.36688794
entropy T*S EENTRO = 0.02600784
eigenvalues EBANDS = -768.35298917
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97708967 eV
energy without entropy = -174.00309751 energy(sigma->0) = -173.98575895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) : 0.2509259E+00 (-0.5410462E-02)
number of electron 136.0000029 magnetization 0.0730562
augmentation part -6.9080271 magnetization 0.0737992
Broyden mixing:
rms(total) = 0.11989E+00 rms(broyden)= 0.11989E+00
rms(prec ) = 0.12882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9350
8.9004 4.2592 4.2592 2.7406 1.5529 1.5529 1.1942 0.9525 0.9525 0.8307
0.8307 0.5350 0.5350 0.6007 0.6007 0.5739 0.5739 0.4551 0.4551 0.4364
0.4364 0.3428 0.3203 0.2516 0.2516 0.2467 0.2805 0.1359 0.0263 0.2191
0.1498 0.0124 0.0257 0.0157 0.0115 0.0006 0.0055 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12547.93094716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80180616
PAW double counting = 12802.53314639 -12244.28207853
entropy T*S EENTRO = 0.02601923
eigenvalues EBANDS = -768.16475177
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.72616380 eV
energy without entropy = -173.75218303 energy(sigma->0) = -173.73483688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2685
total energy-change (2. order) :-0.1326458E+02 (-0.9288097E+01)
number of electron 135.9999936 magnetization 0.0797204
augmentation part -6.9407947 magnetization 0.3650166
Broyden mixing:
rms(total) = 0.49636E+01 rms(broyden)= 0.48449E+01
rms(prec ) = 0.51414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
8.9057 4.2583 4.2583 2.7463 1.5473 1.5473 1.2001 0.9538 0.9538 0.8341
0.8341 0.5349 0.5349 0.6024 0.6024 0.5739 0.5739 0.4549 0.4549 0.4361
0.4361 0.3427 0.3203 0.2516 0.2516 0.2803 0.2467 0.1359 0.0263 0.2178
0.1498 0.0257 0.0124 0.0157 0.0115 0.0001 0.0006 0.0055 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12547.90851966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79991246
PAW double counting = 12800.39716436 -12242.15045225
entropy T*S EENTRO = 0.00849476
eigenvalues EBANDS = -781.43177263
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.99074368 eV
energy without entropy = -186.99923844 energy(sigma->0) = -186.99357527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) : 0.2308311E+02 (-0.2841571E+03)
number of electron 136.0000018 magnetization 0.1380721
augmentation part -6.8874106 magnetization -0.6698678
Broyden mixing:
rms(total) = 0.89201E+00 rms(broyden)= 0.25180E+00
rms(prec ) = 0.26315E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
8.9001 4.2567 4.2567 2.7464 1.5468 1.5468 1.2004 0.9538 0.9538 0.8339
0.8339 0.5352 0.5352 0.6021 0.6021 0.5733 0.5733 0.4547 0.4547 0.4360
0.4360 0.3428 0.3203 0.2516 0.2516 0.2467 0.2800 0.1359 0.2159 0.1497
0.0263 0.0257 0.0124 0.0157 0.0115 0.0011 0.0011 0.0006 0.0055 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12548.09382349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.64663118
PAW double counting = 12803.23094194 -12244.97928464
entropy T*S EENTRO = -0.02205707
eigenvalues EBANDS = -761.29102980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.90763004 eV
energy without entropy = -163.88557298 energy(sigma->0) = -163.90027769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.7838175E+05 (-0.7569279E+05)
number of electron 135.9990874 magnetization 0.1324861
augmentation part -6.8689760 magnetization -20.9631433
Broyden mixing:
rms(total) = 0.13208E+02 rms(broyden)= 0.13122E+02
rms(prec ) = 0.13251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8665
8.8945 4.2553 4.2553 2.7464 1.5429 1.5429 1.2112 0.9540 0.9540 0.8325
0.8325 0.5353 0.5353 0.6047 0.6047 0.5720 0.5720 0.4539 0.4539 0.4358
0.4358 0.3428 0.3203 0.2516 0.2516 0.2467 0.2798 0.1359 0.2145 0.1497
0.0263 0.0257 0.0124 0.0157 0.0115 0.0027 0.0055 0.0052 0.0024 0.0024
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12547.63043733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.56174313
PAW double counting = 12851.35904677 -12293.77348680
entropy T*S EENTRO = -0.00149304
eigenvalues EBANDS = -79139.93971421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78545.65357354 eV
energy without entropy = -78545.65208050 energy(sigma->0) = -78545.65307586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1803
total energy-change (2. order) : 0.7841595E+05 (-0.7285291E+03)
number of electron 136.0003418 magnetization 0.9895077
augmentation part -6.7317999 magnetization -10.1248290
Broyden mixing:
rms(total) = 0.22015E+01 rms(broyden)= 0.18541E+01
rms(prec ) = 0.18692E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
8.8802 4.2522 4.2522 2.7450 1.5453 1.5453 1.2053 0.9536 0.9536 0.8326
0.8326 0.5355 0.5355 0.6357 0.5709 0.5709 0.5795 0.4533 0.4533 0.4357
0.4357 0.3428 0.3203 0.2516 0.2516 0.2467 0.2797 0.1359 0.2138 0.1497
0.0263 0.0257 0.0124 0.0157 0.0071 0.0071 0.0115 0.0055 0.0052 0.0023
0.0019 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12547.99872531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.24551043
PAW double counting = 12837.47493738 -12279.21740328
entropy T*S EENTRO = -0.00533696
eigenvalues EBANDS = -728.60301415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.70079855 eV
energy without entropy = -129.69546159 energy(sigma->0) = -129.69901957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.3823574E+02 (-0.2207876E+02)
number of electron 135.9998190 magnetization -0.0403432
augmentation part -6.8503304 magnetization -0.3535432
Broyden mixing:
rms(total) = 0.41387E+00 rms(broyden)= 0.33562E+00
rms(prec ) = 0.34386E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
8.8826 4.2503 4.2503 2.7720 1.5529 1.5529 1.1794 0.9540 0.9540 0.8304
0.8304 0.6717 0.5339 0.5339 0.5711 0.5711 0.5649 0.4536 0.4536 0.4366
0.4366 0.3428 0.3203 0.2516 0.2516 0.2812 0.2467 0.1359 0.2286 0.1497
0.0263 0.0423 0.0423 0.0284 0.0257 0.0124 0.0157 0.0115 0.0055 0.0052
0.0035 0.0006 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12549.44210552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42194545
PAW double counting = 13138.20780721 -12579.96727641
entropy T*S EENTRO = -0.00309235
eigenvalues EBANDS = -761.20417534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.93653367 eV
energy without entropy = -167.93344132 energy(sigma->0) = -167.93550288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) :-0.1977851E+05 (-0.1743489E+05)
number of electron 137.5303121 magnetization -0.0496761
augmentation part -6.8358298 magnetization -12.6479218
Broyden mixing:
rms(total) = 0.13818E+02 rms(broyden)= 0.13661E+02
rms(prec ) = 0.13883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
8.8839 4.2517 4.2517 2.7686 1.5520 1.5520 1.1855 0.9543 0.9543 0.8311
0.8311 0.6700 0.5340 0.5340 0.5711 0.5711 0.5654 0.4533 0.4533 0.4365
0.4365 0.3428 0.3203 0.2516 0.2516 0.2810 0.2467 0.1359 0.2288 0.1496
0.0263 0.0423 0.0423 0.0279 0.0257 0.0124 0.0157 0.0115 0.0020 0.0055
0.0052 0.0035 0.0015 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12545.93773648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85854944
PAW double counting = 13182.65901743 -12624.37326674
entropy T*S EENTRO = -0.00439751
eigenvalues EBANDS = -20542.82158677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19946.44226531 eV
energy without entropy = -19946.43786781 energy(sigma->0) = -19946.44079948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.1976285E+05 (-0.6621370E+03)
number of electron 137.3033629 magnetization -0.5087871
augmentation part -6.7839476 magnetization -4.6298320
Broyden mixing:
rms(total) = 0.21961E+01 rms(broyden)= 0.14430E+01
rms(prec ) = 0.14567E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
7.1612 3.1802 3.1802 1.2847 1.2847 1.0474 1.0474 0.8318 0.8318 0.8004
0.5443 0.5443 0.5666 0.5666 0.4942 0.4942 0.4797 0.3600 0.3600 0.3452
0.3060 0.3060 0.1720 0.1720 0.0785 0.0785 0.1160 0.1160 0.0244 0.0244
0.0253 0.0197 0.0116 0.0093 0.0037 0.0037 0.0024 0.0020 0.0011 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12546.68503702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.32660883
PAW double counting = 13187.09378539 -12628.80128550
entropy T*S EENTRO = -0.01927154
eigenvalues EBANDS = -789.74981055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.59397384 eV
energy without entropy = -183.57470230 energy(sigma->0) = -183.58755000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.1672412E+02 (-0.2425038E+02)
number of electron 137.9269295 magnetization -1.1647241
augmentation part -6.9397634 magnetization 0.7744686
Broyden mixing:
rms(total) = 0.67944E+00 rms(broyden)= 0.59285E+00
rms(prec ) = 0.61892E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
7.1429 3.1706 3.1706 1.2901 1.2901 1.0389 1.0389 0.8332 0.8332 0.8028
0.5444 0.5444 0.5673 0.5673 0.4913 0.4913 0.4759 0.3619 0.3619 0.1761
0.1761 0.3481 0.3061 0.3061 0.1696 0.1696 0.1230 0.1230 0.0939 0.0238
0.0226 0.0226 0.0110 0.0110 0.0110 0.0057 0.0034 0.0028 0.0000 0.0012
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12544.66931314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.25438141
PAW double counting = 13003.88345651 -12445.64445622
entropy T*S EENTRO = 0.03518108
eigenvalues EBANDS = -800.56282997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.31808895 eV
energy without entropy = -200.35327004 energy(sigma->0) = -200.32981598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.2779795E+02 ( 0.7037313E+00)
number of electron 137.6853852 magnetization -1.4926715
augmentation part -6.9785735 magnetization 1.6350548
Broyden mixing:
rms(total) = 0.35712E+00 rms(broyden)= 0.35013E+00
rms(prec ) = 0.38870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
7.1351 3.1662 3.1662 1.2990 1.2990 1.0249 1.0249 0.8363 0.8363 0.8035
0.5447 0.5447 0.2385 0.2385 0.5672 0.5672 0.4921 0.4921 0.4760 0.3581
0.3581 0.3523 0.3058 0.3058 0.1718 0.1718 0.1174 0.1174 0.1206 0.1206
0.0239 0.0238 0.0238 0.0135 0.0106 0.0099 0.0040 0.0040 0.0015 0.0015
0.0010 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12557.47384046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.68429542
PAW double counting = 13234.59564698 -12676.36111614
entropy T*S EENTRO = -0.01269435
eigenvalues EBANDS = -816.07399437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.11603957 eV
energy without entropy = -228.10334522 energy(sigma->0) = -228.11180812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.3084382E+02 ( 0.8385404E+00)
number of electron 137.0248159 magnetization -1.4955788
augmentation part -6.9963076 magnetization 1.9900256
Broyden mixing:
rms(total) = 0.87798E+00 rms(broyden)= 0.87769E+00
rms(prec ) = 0.88522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
7.1454 3.1766 3.1766 1.3181 1.3181 1.0151 1.0151 0.8400 0.8400 0.7946
0.5450 0.5450 0.2520 0.2520 0.5686 0.5686 0.4927 0.4927 0.4757 0.3560
0.3560 0.3529 0.3059 0.3059 0.1278 0.1278 0.1676 0.1676 0.1318 0.1318
0.1108 0.0238 0.0229 0.0229 0.0124 0.0082 0.0100 0.0043 0.0043 0.0012
0.0003 0.0005 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12562.37697994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.01411536
PAW double counting = 13293.66703555 -12735.43708272
entropy T*S EENTRO = -0.02032681
eigenvalues EBANDS = -841.67264297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.95985806 eV
energy without entropy = -258.93953126 energy(sigma->0) = -258.95308246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) : 0.1718938E+02 (-0.5719874E+01)
number of electron 137.3560313 magnetization -1.8144860
augmentation part -7.0044727 magnetization 2.1916153
Broyden mixing:
rms(total) = 0.41560E+00 rms(broyden)= 0.41550E+00
rms(prec ) = 0.44154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6312
7.1306 3.1705 3.1705 1.3199 1.3199 1.0178 1.0178 0.8407 0.8407 0.7947
0.3063 0.3063 0.5449 0.5449 0.5687 0.5687 0.4913 0.4913 0.4762 0.3580
0.3580 0.3520 0.3056 0.3056 0.1594 0.1594 0.1614 0.1614 0.1456 0.1456
0.1250 0.0238 0.0228 0.0228 0.0127 0.0097 0.0055 0.0042 0.0042 0.0029
0.0012 0.0009 0.0009 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12562.30290198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.99626426
PAW double counting = 13292.75759129 -12734.52786728
entropy T*S EENTRO = -0.01844180
eigenvalues EBANDS = -823.57684629
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.77047613 eV
energy without entropy = -241.75203433 energy(sigma->0) = -241.76432887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.1145682E+03 (-0.2512021E+01)
number of electron 136.6393024 magnetization -2.2377156
augmentation part -6.9543074 magnetization 1.4561802
Broyden mixing:
rms(total) = 0.29593E+00 rms(broyden)= 0.29532E+00
rms(prec ) = 0.30943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
5.9227 2.2495 2.2495 1.8204 0.9879 0.9879 0.9624 0.9624 0.3319 0.3319
0.6204 0.6204 0.5527 0.5527 0.4743 0.4567 0.4567 0.3866 0.3282 0.3282
0.2213 0.2213 0.1592 0.1592 0.1496 0.1254 0.1254 0.0529 0.0211 0.0202
0.0202 0.0183 0.0082 0.0082 0.0060 0.0038 0.0022 0.0004 0.0004 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12563.48475603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.47088507
PAW double counting = 13267.72988976 -12709.50509391
entropy T*S EENTRO = -0.02333702
eigenvalues EBANDS = -937.47877369
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.33870178 eV
energy without entropy = -356.31536476 energy(sigma->0) = -356.33092277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1718188E+04 (-0.2212012E+02)
number of electron 136.7243498 magnetization -2.2126037
augmentation part -6.9844596 magnetization 2.1101995
Broyden mixing:
rms(total) = 0.13920E+01 rms(broyden)= 0.13920E+01
rms(prec ) = 0.13958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
5.9224 2.2493 2.2493 1.8201 1.0105 1.0105 0.9525 0.9525 0.3350 0.3350
0.6190 0.6190 0.5492 0.5492 0.4691 0.4567 0.4567 0.3896 0.3307 0.3307
0.2174 0.2174 0.1455 0.1455 0.1316 0.1316 0.1513 0.1263 0.1263 0.0344
0.0210 0.0133 0.0141 0.0103 0.0039 0.0039 0.0039 0.0022 0.0003 0.0003
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12555.62152939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.72009659
PAW double counting = 13050.77737428 -12492.53647918
entropy T*S EENTRO = -0.01853969
eigenvalues EBANDS = -2662.30124653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2074.52626291 eV
energy without entropy = -2074.50772322 energy(sigma->0) = -2074.52008301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.1543120E+04 (-0.2520908E+02)
number of electron 138.5837923 magnetization -2.0464339
augmentation part -7.2060043 magnetization 4.1876622
Broyden mixing:
rms(total) = 0.91137E+00 rms(broyden)= 0.91018E+00
rms(prec ) = 0.96247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
5.9229 2.2480 2.2480 1.8202 1.0132 1.0132 0.9512 0.9512 0.3353 0.3353
0.6194 0.6194 0.5488 0.5488 0.4568 0.4568 0.4649 0.3935 0.3327 0.3327
0.1638 0.1638 0.2141 0.2141 0.1313 0.1313 0.1536 0.1208 0.1208 0.0286
0.0209 0.0198 0.0107 0.0080 0.0080 0.0051 0.0039 0.0039 0.0023 0.0006
0.0006 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12555.93180809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.59662610
PAW double counting = 13058.34078109 -12500.09765389
entropy T*S EENTRO = -0.01626217
eigenvalues EBANDS = -1118.99922598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -531.40654095 eV
energy without entropy = -531.39027878 energy(sigma->0) = -531.40112023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.3337945E+04 (-0.3784130E+02)
number of electron 137.5888824 magnetization -2.0261271
augmentation part -7.2727980 magnetization 4.4689706
Broyden mixing:
rms(total) = 0.34332E+01 rms(broyden)= 0.34331E+01
rms(prec ) = 0.34386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5392
5.9357 2.2477 2.2477 1.8283 1.0107 1.0107 0.9515 0.9515 0.3375 0.3375
0.6203 0.6203 0.5454 0.5454 0.4566 0.4566 0.4596 0.4067 0.3347 0.3347
0.1639 0.1639 0.2126 0.2126 0.1317 0.1317 0.1533 0.1209 0.1209 0.0250
0.0250 0.0209 0.0154 0.0154 0.0084 0.0073 0.0073 0.0038 0.0025 0.0013
0.0013 0.0006 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12553.45282830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.83940901
PAW double counting = 13033.21761009 -12474.97180890
entropy T*S EENTRO = -0.01655805
eigenvalues EBANDS = -4462.18295169
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3869.35169167 eV
energy without entropy = -3869.33513362 energy(sigma->0) = -3869.34617232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.4798842E+03 (-0.3854861E+03)
number of electron 139.3926578 magnetization -2.0195714
augmentation part -7.5394301 magnetization 6.2166350
Broyden mixing:
rms(total) = 0.53276E+01 rms(broyden)= 0.53274E+01
rms(prec ) = 0.53385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
5.9296 2.2439 2.2439 1.8312 1.0228 1.0228 0.9448 0.9448 0.3245 0.3245
0.6200 0.6200 0.5439 0.5439 0.4556 0.4556 0.4465 0.4185 0.3392 0.3392
0.1524 0.1524 0.2102 0.2102 0.1263 0.1263 0.1523 0.1162 0.1162 0.0216
0.0216 0.0210 0.0227 0.0227 0.0134 0.0134 0.0095 0.0039 0.0039 0.0022
0.0003 0.0003 0.0005 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12553.84019068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.36568180
PAW double counting = 13034.02305578 -12475.77579291
entropy T*S EENTRO = -0.01277819
eigenvalues EBANDS = -4940.15872989
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4349.23586350 eV
energy without entropy = -4349.22308531 energy(sigma->0) = -4349.23160410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) : 0.3105434E+04 (-0.5198804E+02)
number of electron 137.7545064 magnetization -1.2576619
augmentation part -7.5835020 magnetization 3.8430231
Broyden mixing:
rms(total) = 0.14719E+01 rms(broyden)= 0.14713E+01
rms(prec ) = 0.15047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4070
3.2026 2.5619 1.6232 0.7799 0.7799 0.8158 0.4339 0.4339 0.6537 0.6537
0.5749 0.5749 0.4557 0.4557 0.4321 0.2096 0.2096 0.2440 0.2440 0.1879
0.1735 0.1735 0.1401 0.0548 0.0548 0.0325 0.0325 0.0254 0.0173 0.0143
0.0092 0.0092 0.0019 0.0037 0.0037 0.0038 0.0004 0.0004 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12553.75735102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.55485335
PAW double counting = 13034.73336868 -12476.48632201
entropy T*S EENTRO = -0.02990149
eigenvalues EBANDS = -1837.60144552
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1243.80225052 eV
energy without entropy = -1243.77234902 energy(sigma->0) = -1243.79228335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.1569611E+05 (-0.8166210E+03)
number of electron 137.7337813 magnetization -1.2555678
augmentation part -7.6679407 magnetization 7.6191652
Broyden mixing:
rms(total) = 0.25522E+02 rms(broyden)= 0.25522E+02
rms(prec ) = 0.25524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3970
3.1972 2.5737 1.6230 0.7830 0.7830 0.8143 0.4159 0.4159 0.6556 0.6556
0.5742 0.5742 0.4512 0.4469 0.4469 0.2119 0.2119 0.2399 0.2399 0.1943
0.1771 0.1771 0.1388 0.0525 0.0525 0.0375 0.0375 0.0253 0.0184 0.0184
0.0119 0.0072 0.0025 0.0038 0.0028 0.0028 0.0004 0.0004 0.0000 0.0010
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12554.35775121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.16442015
PAW double counting = 13150.06222415 -12591.81339008
entropy T*S EENTRO = 0.01139127
eigenvalues EBANDS = -17530.53959382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16939.90728564 eV
energy without entropy = -16939.91867692 energy(sigma->0) = -16939.91108274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.1772951E+06 (-0.1077802E+06)
number of electron 137.4831520 magnetization -1.4733312
augmentation part -7.7671310 magnetization 5.7554620
Broyden mixing:
rms(total) = 0.47868E+01 rms(broyden)= 0.47868E+01
rms(prec ) = 0.47994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3874
3.1943 2.5716 1.6256 0.7820 0.7820 0.7971 0.6669 0.6669 0.4127 0.4127
0.5757 0.5757 0.4516 0.4516 0.4355 0.2469 0.2469 0.2096 0.2096 0.1945
0.1748 0.1748 0.1438 0.0542 0.0542 0.0322 0.0197 0.0197 0.0246 0.0213
0.0120 0.0057 0.0057 0.0069 0.0039 0.0029 0.0029 0.0003 0.0004 0.0004
0.0006 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12554.85612450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.18342115
PAW double counting = 13154.52096664 -12596.27041546
entropy T*S EENTRO = 0.00071852
eigenvalues EBANDS = -194825.12385547
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194235.01787722 eV
energy without entropy = -194235.01859574 energy(sigma->0) = -194235.01811673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) : 0.1782136E+06 (-0.2487719E+04)
number of electron 135.5285419 magnetization -1.4751377
augmentation part -7.9127447 magnetization 1.0797087
Broyden mixing:
rms(total) = 0.20399E+02 rms(broyden)= 0.20398E+02
rms(prec ) = 0.20410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3786
3.1960 2.5721 1.6282 0.7823 0.7823 0.7887 0.6667 0.6667 0.4149 0.4149
0.5816 0.5816 0.4550 0.4550 0.4266 0.2454 0.2454 0.2106 0.2106 0.1931
0.1753 0.1753 0.1443 0.0516 0.0516 0.0272 0.0272 0.0243 0.0192 0.0192
0.0145 0.0081 0.0081 0.0041 0.0041 0.0020 0.0020 0.0010 0.0010 0.0008
0.0008 0.0005 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12551.10619466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.63508299
PAW double counting = 13078.82000917 -12520.57465300
entropy T*S EENTRO = -0.02826241
eigenvalues EBANDS = -16614.83385739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16021.46378709 eV
energy without entropy = -16021.43552468 energy(sigma->0) = -16021.45436628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.7008891E+05 (-0.5009287E+05)
number of electron 137.9878038 magnetization -1.5483441
augmentation part -8.0290288 magnetization 2.1727660
Broyden mixing:
rms(total) = 0.33052E+02 rms(broyden)= 0.33052E+02
rms(prec ) = 0.33078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3696
3.2060 2.5722 1.6310 0.7848 0.7848 0.8090 0.3883 0.3883 0.6524 0.6524
0.5861 0.5861 0.4564 0.4564 0.4242 0.2118 0.2118 0.2420 0.2420 0.1923
0.1820 0.1820 0.1363 0.0499 0.0499 0.0334 0.0272 0.0272 0.0278 0.0215
0.0139 0.0062 0.0062 0.0057 0.0040 0.0019 0.0019 0.0021 0.0021 0.0001
0.0007 0.0007 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12551.01382079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.32165932
PAW double counting = 13077.53039580 -12519.28419682
entropy T*S EENTRO = -0.00250898
eigenvalues EBANDS = -86701.17300996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86110.37054588 eV
energy without entropy = -86110.36803689 energy(sigma->0) = -86110.36970955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) : 0.7386535E+05 (-0.5563585E+04)
number of electron 139.5789719 magnetization -1.1783348
augmentation part -8.4590181 magnetization 8.7578388
Broyden mixing:
rms(total) = 0.28172E+02 rms(broyden)= 0.28172E+02
rms(prec ) = 0.28202E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2870
2.4390 1.6028 0.8399 0.8399 0.6742 0.6742 0.5579 0.5579 0.4898 0.4898
0.3192 0.3192 0.3276 0.1932 0.1932 0.1890 0.1890 0.1427 0.1427 0.0853
0.0424 0.0424 0.0247 0.0163 0.0163 0.0163 0.0105 0.0105 0.0105 0.0066
0.0042 0.0035 0.0029 0.0013 0.0013 0.0006 0.0006 0.0004 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12550.69300212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.84317715
PAW double counting = 13037.79282445 -12479.55335844
entropy T*S EENTRO = -0.01288542
eigenvalues EBANDS = -12839.60764750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12245.02299199 eV
energy without entropy = -12245.01010657 energy(sigma->0) = -12245.01869685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.2669086E+06 (-0.3860309E+04)
number of electron 137.4531543 magnetization -1.1783031
augmentation part -8.1502622 magnetization 3.4255151
Broyden mixing:
rms(total) = 0.18904E+02 rms(broyden)= 0.18904E+02
rms(prec ) = 0.18956E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2801
2.4488 1.6034 0.8392 0.8392 0.6736 0.6736 0.5569 0.5569 0.4892 0.4892
0.3191 0.3191 0.3278 0.1933 0.1933 0.1889 0.1889 0.1427 0.1427 0.0827
0.0463 0.0392 0.0246 0.0169 0.0169 0.0148 0.0148 0.0103 0.0075 0.0057
0.0044 0.0037 0.0037 0.0015 0.0015 0.0008 0.0008 0.0005 0.0002 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12556.09763209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.28826794
PAW double counting = 13301.33683674 -12743.04364976
entropy T*S EENTRO = -0.02327403
eigenvalues EBANDS = -279745.36854741
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -279153.59028029 eV
energy without entropy = -279153.56700626 energy(sigma->0) = -279153.58252228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) : 0.2731884E+06 (-0.1301152E+04)
number of electron 136.9814355 magnetization -1.1783777
augmentation part -8.6590405 magnetization 6.8060910
Broyden mixing:
rms(total) = 0.30726E+02 rms(broyden)= 0.30726E+02
rms(prec ) = 0.30748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2739
2.4620 1.6025 0.8394 0.8394 0.6737 0.6737 0.5556 0.5556 0.4889 0.4889
0.3191 0.3191 0.3272 0.1955 0.1955 0.1896 0.1896 0.1423 0.1423 0.0865
0.0454 0.0400 0.0246 0.0160 0.0160 0.0156 0.0156 0.0103 0.0084 0.0058
0.0040 0.0036 0.0036 0.0013 0.0013 0.0012 0.0008 0.0008 0.0003 0.0011
0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12556.02428614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.58561388
PAW double counting = 13305.39444584 -12747.09862824
entropy T*S EENTRO = -0.00631271
eigenvalues EBANDS = -6553.72957656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5965.15571749 eV
energy without entropy = -5965.14940478 energy(sigma->0) = -5965.15361326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.2014529E+06 (-0.6111618E+04)
number of electron 136.6098992 magnetization -1.1189369
augmentation part -8.4757904 magnetization 4.1459040
Broyden mixing:
rms(total) = 0.12692E+02 rms(broyden)= 0.12692E+02
rms(prec ) = 0.12718E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
2.4690 1.6026 0.8384 0.8384 0.6737 0.6737 0.5556 0.5556 0.4887 0.4887
0.3193 0.3193 0.3275 0.1954 0.1954 0.1900 0.1900 0.1421 0.1421 0.0867
0.0468 0.0398 0.0246 0.0166 0.0166 0.0147 0.0147 0.0123 0.0091 0.0063
0.0032 0.0040 0.0035 0.0035 0.0008 0.0004 0.0004 0.0014 0.0000 0.0007
0.0007 0.0010 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12556.02410428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.26323230
PAW double counting = 13305.42302226 -12747.12720424
entropy T*S EENTRO = -0.02663180
eigenvalues EBANDS = -208005.89277262
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207418.01666878 eV
energy without entropy = -207417.99003698 energy(sigma->0) = -207418.00779152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.2077384E+07 (-0.1347403E+07)
number of electron 132.6238952 magnetization -1.1068263
augmentation part -7.9349290 magnetization 2.9942000
Broyden mixing:
rms(total) = 0.11616E+03 rms(broyden)= 0.11616E+03
rms(prec ) = 0.11617E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
2.4707 1.6037 0.8373 0.8373 0.6746 0.6746 0.5537 0.5537 0.4904 0.4904
0.3166 0.3166 0.3271 0.1940 0.1940 0.1914 0.1914 0.1421 0.1421 0.0926
0.0472 0.0392 0.0246 0.0170 0.0170 0.0158 0.0158 0.0098 0.0093 0.0069
0.0027 0.0040 0.0033 0.0033 0.0014 0.0014 0.0014 0.0006 0.0004 0.0004
0.0000 0.0009 0.0009 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12557.46062021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.80770915
PAW double counting = 13350.70603868 -12792.39993591
entropy T*S EENTRO = 0.00617835
eigenvalues EBANDS = -2285388.11464431
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284802.17643836 eV
energy without entropy = -2284802.18261671 energy(sigma->0) = -2284802.17849781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.1745947E+07 (-0.4762704E+06)
number of electron 132.5970728 magnetization -3.0222850
augmentation part -7.9614810 magnetization -1.9780628
Broyden mixing:
rms(total) = 0.15373E+02 rms(broyden)= 0.15373E+02
rms(prec ) = 0.15431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1977
1.7220 1.5635 0.6723 0.6723 0.5949 0.5203 0.2734 0.2734 0.2861 0.1890
0.1890 0.1677 0.1677 0.1386 0.1386 0.0949 0.0616 0.0419 0.0244 0.0208
0.0203 0.0143 0.0143 0.0103 0.0103 0.0077 0.0037 0.0037 0.0024 0.0017
0.0017 0.0013 0.0009 0.0011 0.0011 0.0003 0.0003 0.0000 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12557.37046128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.74621814
PAW double counting = 13355.17310947 -12796.86788140
entropy T*S EENTRO = -0.02247053
eigenvalues EBANDS = -539435.82518429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -538854.76485197 eV
energy without entropy = -538854.74238145 energy(sigma->0) = -538854.75736180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) : 0.4256048E+06 (-0.1583738E+05)
number of electron 133.8403445 magnetization -3.0372787
augmentation part -7.9530205 magnetization -1.3007602
Broyden mixing:
rms(total) = 0.54485E+02 rms(broyden)= 0.54485E+02
rms(prec ) = 0.54502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1935
1.7269 1.5620 0.6718 0.6718 0.5965 0.5203 0.2731 0.2731 0.2861 0.1893
0.1893 0.1667 0.1667 0.1412 0.1412 0.0960 0.0604 0.0366 0.0242 0.0242
0.0264 0.0214 0.0124 0.0124 0.0078 0.0079 0.0068 0.0065 0.0036 0.0024
0.0016 0.0016 0.0011 0.0011 0.0013 0.0013 0.0006 0.0000 0.0000 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12538.48941236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.64813699
PAW double counting = 12719.48922628 -12161.10609782
entropy T*S EENTRO = -0.00895534
eigenvalues EBANDS = -113850.14567000
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113250.01479205 eV
energy without entropy = -113250.00583671 energy(sigma->0) = -113250.01180694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.1111968E+07 (-0.4246387E+03)
number of electron 135.1347711 magnetization -3.3721653
augmentation part -7.9610293 magnetization -3.2667021
Broyden mixing:
rms(total) = 0.25753E+02 rms(broyden)= 0.25753E+02
rms(prec ) = 0.25768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1897
1.7156 1.5803 0.6721 0.6721 0.5973 0.5204 0.2781 0.2781 0.2860 0.1882
0.1882 0.1610 0.1610 0.1441 0.1441 0.0959 0.0590 0.0367 0.0367 0.0257
0.0239 0.0239 0.0189 0.0112 0.0112 0.0080 0.0075 0.0048 0.0036 0.0024
0.0022 0.0022 0.0016 0.0016 0.0011 0.0011 0.0012 0.0005 0.0003 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12538.30298187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.12461922
PAW double counting = 12711.38965809 -12153.00347937
entropy T*S EENTRO = 0.02586777
eigenvalues EBANDS = -1225820.14606915
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1225218.26736955 eV
energy without entropy = -1225218.29323733 energy(sigma->0) = -1225218.27599214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.8158977E+06 (-0.1366688E+04)
number of electron 134.2184204 magnetization -3.3136403
augmentation part -7.6691226 magnetization -4.4360592
Broyden mixing:
rms(total) = 0.38459E+02 rms(broyden)= 0.38459E+02
rms(prec ) = 0.38468E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1871
1.7307 1.5854 0.6716 0.6716 0.5973 0.5200 0.2883 0.2883 0.2866 0.1859
0.1859 0.1620 0.1620 0.1433 0.1433 0.1053 0.0591 0.0467 0.0467 0.0283
0.0214 0.0214 0.0143 0.0143 0.0141 0.0141 0.0077 0.0068 0.0068 0.0040
0.0019 0.0019 0.0018 0.0018 0.0017 0.0017 0.0006 0.0006 0.0006 0.0005
0.0005 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12537.30754112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.45039810
PAW double counting = 12601.68608983 -12043.34864048
entropy T*S EENTRO = 0.03075263
eigenvalues EBANDS = -409925.08266469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409320.57814773 eV
energy without entropy = -409320.60890036 energy(sigma->0) = -409320.58839860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) : 0.3867214E+06 (-0.7059931E+03)
number of electron 134.6906599 magnetization -3.1633944
augmentation part -8.3643161 magnetization -2.4725232
Broyden mixing:
rms(total) = 0.29180E+02 rms(broyden)= 0.29180E+02
rms(prec ) = 0.29197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1834
1.7320 1.5844 0.6709 0.6709 0.5968 0.5204 0.2898 0.2898 0.2865 0.1869
0.1869 0.1153 0.1628 0.1628 0.1426 0.1426 0.0599 0.0509 0.0509 0.0279
0.0224 0.0224 0.0150 0.0150 0.0104 0.0104 0.0079 0.0049 0.0049 0.0035
0.0035 0.0026 0.0035 0.0023 0.0023 0.0020 0.0020 0.0010 0.0010 0.0006
0.0003 0.0003 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12538.31673229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.71641896
PAW double counting = 12656.24034723 -12097.91332237
entropy T*S EENTRO = 0.00624376
eigenvalues EBANDS = -23201.39655475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22599.20218318 eV
energy without entropy = -22599.20842694 energy(sigma->0) = -22599.20426443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.1153252E+08 (-0.2059135E+07)
number of electron 135.5006342 magnetization -2.5628014
augmentation part -8.3561822 magnetization 7.8142110
Broyden mixing:
rms(total) = 0.10547E+03 rms(broyden)= 0.10547E+03
rms(prec ) = 0.10548E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1219
1.6026 0.8033 0.5743 0.2482 0.2482 0.1921 0.1921 0.1926 0.1466 0.1424
0.1424 0.0739 0.0553 0.0553 0.0409 0.0215 0.0244 0.0244 0.0125 0.0125
0.0124 0.0124 0.0118 0.0096 0.0045 0.0045 0.0039 0.0021 0.0021 0.0020
0.0021 0.0010 0.0006 0.0009 0.0005 0.0005 0.0003 0.0003 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12540.13936124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.01328741
PAW double counting = 12763.37635025 -12205.03326660
entropy T*S EENTRO = -0.00001832
eigenvalues EBANDS = -11555718.67254352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11555117.58787265 eV
energy without entropy =-11555117.58785433 energy(sigma->0) =-11555117.58786654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.1031400E+08 (-0.1003969E+07)
number of electron 135.3574063 magnetization -2.5419610
augmentation part -8.3543989 magnetization 4.9041640
Broyden mixing:
rms(total) = 0.94829E+02 rms(broyden)= 0.94829E+02
rms(prec ) = 0.94844E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1195
1.6056 0.8029 0.5742 0.2469 0.2469 0.1676 0.1912 0.1912 0.1927 0.1432
0.1432 0.0739 0.0579 0.0579 0.0424 0.0248 0.0248 0.0203 0.0121 0.0121
0.0118 0.0098 0.0075 0.0075 0.0062 0.0062 0.0038 0.0025 0.0025 0.0020
0.0020 0.0020 0.0011 0.0009 0.0009 0.0009 0.0001 0.0001 0.0000 0.0004
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12541.27479671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91078747
PAW double counting = 12722.01909448 -12163.65398838
entropy T*S EENTRO = 0.00149453
eigenvalues EBANDS = -1241719.80076749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1241118.72549684 eV
energy without entropy = -1241118.72699136 energy(sigma->0) = -1241118.72599501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) :-0.1066757E+07 (-0.1032369E+07)
number of electron 132.5554053 magnetization -2.5547965
augmentation part -7.5253010 magnetization 5.3174859
Broyden mixing:
rms(total) = 0.67785E+02 rms(broyden)= 0.67785E+02
rms(prec ) = 0.67849E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1167
1.6055 0.8031 0.5743 0.2455 0.2455 0.1666 0.1909 0.1909 0.1892 0.1433
0.1433 0.0743 0.0606 0.0606 0.0408 0.0257 0.0257 0.0201 0.0115 0.0115
0.0115 0.0098 0.0082 0.0082 0.0066 0.0066 0.0038 0.0027 0.0027 0.0020
0.0020 0.0015 0.0015 0.0012 0.0012 0.0009 0.0006 0.0004 0.0004 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12541.63189157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.14323743
PAW double counting = 12762.92266802 -12204.56480171
entropy T*S EENTRO = 0.00323478
eigenvalues EBANDS = -2308476.19301391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2307875.71278763 eV
energy without entropy = -2307875.71602240 energy(sigma->0) = -2307875.71386589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) : 0.9208269E+06 (-0.4580069E+06)
number of electron 134.0227350 magnetization -2.3912919
augmentation part -7.7325105 magnetization 4.0836113
Broyden mixing:
rms(total) = 0.77016E+02 rms(broyden)= 0.77016E+02
rms(prec ) = 0.77050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1147
1.6093 0.8049 0.5743 0.2453 0.2453 0.1842 0.1910 0.1910 0.1888 0.1453
0.1453 0.0744 0.0609 0.0609 0.0413 0.0252 0.0252 0.0204 0.0120 0.0120
0.0123 0.0101 0.0069 0.0069 0.0071 0.0071 0.0038 0.0031 0.0031 0.0028
0.0028 0.0021 0.0020 0.0016 0.0014 0.0014 0.0010 0.0005 0.0005 0.0005
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12541.72156549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.64643579
PAW double counting = 12791.36274516 -12233.00799533
entropy T*S EENTRO = 0.00575300
eigenvalues EBANDS = -1387645.65357368
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1387048.76681792 eV
energy without entropy = -1387048.77257093 energy(sigma->0) = -1387048.76873559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.9961282E+07 (-0.9211073E+07)
number of electron 134.4521466 magnetization -2.4546353
augmentation part -7.6109454 magnetization 3.5818134
Broyden mixing:
rms(total) = 0.72708E+02 rms(broyden)= 0.72708E+02
rms(prec ) = 0.72754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1122
1.6093 0.8045 0.5755 0.2476 0.2476 0.1819 0.1910 0.1910 0.1870 0.1444
0.1444 0.0750 0.0606 0.0606 0.0402 0.0262 0.0262 0.0204 0.0120 0.0120
0.0116 0.0103 0.0070 0.0070 0.0058 0.0058 0.0055 0.0055 0.0038 0.0030
0.0030 0.0021 0.0020 0.0015 0.0015 0.0012 0.0008 0.0008 0.0007 0.0005
0.0003 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12540.98149165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.92788209
PAW double counting = 12858.88676433 -12300.52852758
entropy T*S EENTRO = -0.00215707
eigenvalues EBANDS = -11348929.78680540
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11348330.44584527 eV
energy without entropy =-11348330.44368820 energy(sigma->0) =-11348330.44512625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) : 0.7354825E+07 (-0.3144588E+07)
number of electron 134.4159026 magnetization -2.1970129
augmentation part -7.3672809 magnetization 13.0735499
Broyden mixing:
rms(total) = 0.89588E+02 rms(broyden)= 0.89588E+02
rms(prec ) = 0.89657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0630
0.6428 0.2542 0.2542 0.1586 0.1799 0.1799 0.1672 0.1303 0.1303 0.1018
0.0542 0.0542 0.0577 0.0189 0.0160 0.0133 0.0133 0.0126 0.0126 0.0103
0.0103 0.0071 0.0060 0.0043 0.0043 0.0044 0.0044 0.0024 0.0024 0.0020
0.0023 0.0015 0.0015 0.0008 0.0003 0.0009 0.0000 0.0001 0.0004 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12536.44293093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.46215031
PAW double counting = 12790.43613417 -12232.04775236
entropy T*S EENTRO = -0.01590462
eigenvalues EBANDS = -3994109.50758663
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3993505.14593647 eV
energy without entropy = -3993505.13003185 energy(sigma->0) = -3993505.14063493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) : 0.2722228E+07 (-0.1244289E+07)
number of electron 136.8657469 magnetization -2.1711007
augmentation part -8.1013461 magnetization 11.0975639
Broyden mixing:
rms(total) = 0.90625E+02 rms(broyden)= 0.90625E+02
rms(prec ) = 0.90665E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0619
0.6421 0.2549 0.2549 0.1544 0.1801 0.1801 0.1670 0.1323 0.1323 0.0973
0.0551 0.0551 0.0583 0.0184 0.0150 0.0150 0.0167 0.0157 0.0157 0.0108
0.0108 0.0070 0.0070 0.0079 0.0059 0.0059 0.0036 0.0036 0.0041 0.0023
0.0021 0.0014 0.0014 0.0009 0.0012 0.0012 0.0005 0.0002 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12535.61376188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.64801388
PAW double counting = 13070.66264884 -12512.23829716
entropy T*S EENTRO = -0.00355894
eigenvalues EBANDS = -1271882.03391590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1271276.98064473 eV
energy without entropy = -1271276.97708579 energy(sigma->0) = -1271276.97945841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.1342027E+09 (-0.1318896E+07)
number of electron 136.8069902 magnetization -2.1682448
augmentation part -7.1269881 magnetization 6.9000414
Broyden mixing:
rms(total) = 0.13168E+03 rms(broyden)= 0.13167E+03
rms(prec ) = 0.13183E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0607
0.6461 0.2537 0.2537 0.1523 0.1788 0.1788 0.1631 0.1344 0.1344 0.1010
0.0556 0.0556 0.0575 0.0185 0.0166 0.0166 0.0165 0.0165 0.0156 0.0120
0.0097 0.0097 0.0085 0.0085 0.0080 0.0041 0.0027 0.0027 0.0028 0.0028
0.0025 0.0023 0.0016 0.0014 0.0014 0.0017 0.0008 0.0000 0.0000 0.0005
0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12536.31395973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.39723203
PAW double counting = 13077.91234879 -12519.51515268
entropy T*S EENTRO = 0.00071148
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.1299335E+09 (-0.3043406E+07)
number of electron 137.3143827 magnetization -2.3903736
augmentation part -6.8847272 magnetization 4.0620549
Broyden mixing:
rms(total) = 0.95862E+02 rms(broyden)= 0.95850E+02
rms(prec ) = 0.95935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0596
0.6460 0.2555 0.2555 0.1574 0.1771 0.1771 0.1588 0.1588 0.1109 0.1109
0.0588 0.0513 0.0513 0.0183 0.0181 0.0181 0.0165 0.0165 0.0151 0.0127
0.0101 0.0101 0.0090 0.0090 0.0081 0.0031 0.0031 0.0041 0.0033 0.0033
0.0021 0.0017 0.0017 0.0024 0.0018 0.0010 0.0006 0.0006 0.0006 0.0002
0.0000 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12536.81043891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.90898479
PAW double counting = 13073.52798872 -12515.10183502
entropy T*S EENTRO = -0.00494728
eigenvalues EBANDS = -5541113.33801564
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5540499.74197873 eV
energy without entropy = -5540499.73703145 energy(sigma->0) = -5540499.74032963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) : 0.4117315E+07 (-0.1377565E+07)
number of electron 139.4305760 magnetization -2.3909114
augmentation part -7.1490418 magnetization 14.3295655
Broyden mixing:
rms(total) = 0.11144E+03 rms(broyden)= 0.11144E+03
rms(prec ) = 0.11149E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0576
0.6402 0.2577 0.2577 0.1763 0.1763 0.1581 0.1581 0.1108 0.1108 0.0966
0.0590 0.0531 0.0531 0.0313 0.0227 0.0227 0.0183 0.0143 0.0143 0.0119
0.0119 0.0101 0.0101 0.0081 0.0081 0.0070 0.0060 0.0060 0.0042 0.0042
0.0023 0.0023 0.0023 0.0019 0.0016 0.0016 0.0011 0.0007 0.0006 0.0002
0.0002 0.0000 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12534.34413746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.26348080
PAW double counting = 13071.40021109 -12512.91485247
entropy T*S EENTRO = -0.00192282
eigenvalues EBANDS = -1423795.84994494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1423185.07987321 eV
energy without entropy = -1423185.07795039 energy(sigma->0) = -1423185.07923227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.4292239E+07 (-0.1588087E+06)
number of electron 140.7563936 magnetization -2.3516714
augmentation part -7.3482639 magnetization 8.6785078
Broyden mixing:
rms(total) = 0.76270E+02 rms(broyden)= 0.76270E+02
rms(prec ) = 0.76296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0387
0.2180 0.2180 0.1626 0.1626 0.1403 0.1403 0.0760 0.0588 0.0588 0.0593
0.0593 0.0238 0.0238 0.0192 0.0162 0.0162 0.0133 0.0133 0.0115 0.0115
0.0078 0.0070 0.0038 0.0038 0.0025 0.0025 0.0037 0.0020 0.0017 0.0029
0.0020 0.0020 0.0020 0.0006 0.0006 0.0002 0.0003 0.0003 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12534.09826729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.50589093
PAW double counting = 13067.34477858 -12508.85621193
entropy T*S EENTRO = 0.00672692
eigenvalues EBANDS = -5716038.21264812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5715424.42725857 eV
energy without entropy = -5715424.43398549 energy(sigma->0) = -5715424.42950088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) : 0.2311719E+07 (-0.1153625E+07)
number of electron 138.8618572 magnetization -2.0997914
augmentation part -7.6878321 magnetization 28.8458798
Broyden mixing:
rms(total) = 0.13781E+03 rms(broyden)= 0.13781E+03
rms(prec ) = 0.13789E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0375
0.2164 0.2164 0.1633 0.1633 0.1397 0.1397 0.0748 0.0634 0.0634 0.0523
0.0523 0.0222 0.0222 0.0191 0.0157 0.0157 0.0134 0.0134 0.0114 0.0114
0.0072 0.0071 0.0045 0.0045 0.0037 0.0034 0.0019 0.0019 0.0019 0.0019
0.0023 0.0023 0.0020 0.0007 0.0007 0.0008 0.0004 0.0004 0.0002 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9061.80646650
-Hartree energ DENC = -12537.17711409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.40171376
PAW double counting = 13160.35198629 -12601.74195920
entropy T*S EENTRO = 0.00205183
eigenvalues EBANDS = -3404318.10759218
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3403705.18008691 eV
energy without entropy = -3403705.18213874 energy(sigma->0) = -3403705.18077086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
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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 = 12 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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