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 2024.08.31 10:53:23
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 0.931 0.528 0.108- 19 2.31 14 2.40 3 2.42
2 0.850 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.093 0.283 0.333- 18 2.29 2 2.34 7 2.35 8 2.65
5 0.818 0.333 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.421 0.519- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.61
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.37 18 2.61 4 2.65
9 0.832 0.545 0.521- 11 2.36 27 2.36 6 2.61
10 0.772 0.244 0.883- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.061 0.511 0.653- 16 2.36 9 2.36 6 2.42 25 2.43
12 0.014 0.205 0.761- 26 2.34 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.40
15 0.138 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.423 0.460 0.122- 19 2.30 30 2.33 3 2.35 23 2.49
18 0.363 0.292 0.421- 4 2.29 29 2.33 20 2.35 8 2.61
19 0.690 0.484 0.209- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.341- 23 2.35 18 2.35 24 2.39 2 2.43
21 0.325 0.317 0.010- 7 2.34 26 2.34 23 2.37 30 2.38
22 0.435 0.438 0.521- 8 2.37 24 2.38 29 2.45 27 2.46 25 2.50
23 0.562 0.346 0.141- 5 2.34 20 2.35 21 2.37 17 2.49
24 0.693 0.429 0.400- 19 2.34 22 2.38 20 2.39 6 2.40
25 0.319 0.556 0.551- 35 1.76 11 2.43 22 2.50 27 2.55
26 0.274 0.231 0.865- 21 2.34 12 2.34 28 2.41 15 2.51
27 0.600 0.516 0.655- 35 1.69 32 2.35 9 2.36 22 2.46 25 2.55
28 0.538 0.209 0.751- 10 2.38 26 2.41 31 2.53
29 0.397 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.45
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.670 0.326 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.436 0.815- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.653 0.704 0.624- 34 0.74
34 0.669 0.716 0.560- 33 0.74
35 0.455 0.580 0.675- 27 1.69 25 1.76
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)
0.930778130 0.527929240 0.108161330
0.850461240 0.232620500 0.428006600
0.136250560 0.447665770 0.195653170
0.093212830 0.282533370 0.333131110
0.817950170 0.332965470 0.026406490
0.957345810 0.421320340 0.518733790
0.081724570 0.333180520 0.137050000
0.198756120 0.406879280 0.390479370
0.832145110 0.544897900 0.520729720
0.771525480 0.243696010 0.882607010
0.061238430 0.510641990 0.652900150
0.013845040 0.205213570 0.761399130
0.901812600 0.310064160 0.592842050
0.864188810 0.443860970 0.955198590
0.137805330 0.323213170 0.736833280
0.098043890 0.434467100 0.819201870
0.423013480 0.460292140 0.121704680
0.363479290 0.292000000 0.421152210
0.689873640 0.483903140 0.208707040
0.643096850 0.313201040 0.341215180
0.325172630 0.316855220 0.010238540
0.434561990 0.438141400 0.520889630
0.561536560 0.346409180 0.141303730
0.692885970 0.428750510 0.400343070
0.318977840 0.556068430 0.551247800
0.274320600 0.231062970 0.864790210
0.599941330 0.516005860 0.654512960
0.538168000 0.209020610 0.751373290
0.396816350 0.328272400 0.624016760
0.368130020 0.426051010 0.919892590
0.670121740 0.325970000 0.727631770
0.630719430 0.436234450 0.814689570
0.653349010 0.703681960 0.623562250
0.669052750 0.715965530 0.560440460
0.455158750 0.579636950 0.674846840
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)
0.93077813 0.52792924 0.10816133
0.85046124 0.23262050 0.42800660
0.13625056 0.44766577 0.19565317
0.09321283 0.28253337 0.33313111
0.81795017 0.33296547 0.02640649
0.95734581 0.42132034 0.51873379
0.08172457 0.33318052 0.13705000
0.19875612 0.40687928 0.39047937
0.83214511 0.54489790 0.52072972
0.77152548 0.24369601 0.88260701
0.06123843 0.51064199 0.65290015
0.01384504 0.20521357 0.76139913
0.90181260 0.31006416 0.59284205
0.86418881 0.44386097 0.95519859
0.13780533 0.32321317 0.73683328
0.09804389 0.43446710 0.81920187
0.42301348 0.46029214 0.12170468
0.36347929 0.29200000 0.42115221
0.68987364 0.48390314 0.20870704
0.64309685 0.31320104 0.34121518
0.32517263 0.31685522 0.01023854
0.43456199 0.43814140 0.52088963
0.56153656 0.34640918 0.14130373
0.69288597 0.42875051 0.40034307
0.31897784 0.55606843 0.55124780
0.27432060 0.23106297 0.86479021
0.59994133 0.51600586 0.65451296
0.53816800 0.20902061 0.75137329
0.39681635 0.32827240 0.62401676
0.36813002 0.42605101 0.91989259
0.67012174 0.32597000 0.72763177
0.63071943 0.43623445 0.81468957
0.65334901 0.70368196 0.62356225
0.66905275 0.71596553 0.56044046
0.45515875 0.57963695 0.67484684
position of ions in cartesian coordinates (Angst):
7.13264589 10.38072544 1.17217246
6.51716953 4.57404015 4.63841881
1.04410167 8.80249680 2.12034427
0.71429924 5.55548191 3.61022845
6.26803395 6.54713333 0.28617400
7.33623668 8.28446398 5.62165295
0.62626355 6.55136188 1.48524648
1.52308802 8.00050797 4.23172646
6.37681119 10.71438190 5.64328337
5.91227691 4.79181901 9.56504165
0.46927621 10.04080451 7.07564868
0.10609593 4.03513495 8.25148034
6.91068014 6.09682258 6.42478343
6.62236527 8.72768264 10.35173547
1.05601602 6.35537288 7.98525383
0.75132013 8.54297003 8.87790366
3.24159460 9.05077038 1.31894526
2.78537815 5.74162520 4.56413600
5.28657069 9.51503583 2.26181246
4.92811547 6.15850337 3.69783762
2.49183038 6.23035588 0.11095772
3.33009199 8.61521816 5.64501635
4.30311081 6.81147835 1.53134526
5.30965448 8.43056415 4.33862194
2.44435909 10.93402915 5.97401573
2.10214619 4.54341429 9.37195635
4.59741041 10.14627483 7.09312712
4.12403520 4.10999316 8.14282770
3.04084337 6.45485303 6.76263187
2.82101716 8.37748361 9.96911517
5.13520991 6.40958071 7.88553468
4.83326606 8.57772161 8.82900269
5.00667880 13.83656875 6.75770623
5.12701813 14.07810181 6.07363898
3.48792702 11.39745931 7.31349067
--------------------------------------------------------------------------------------------------------
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 1362
Maximum index for augmentation-charges 1473 (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) : 0.5983926E+03 (-0.3890963E+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 = 8977.22277287
-Hartree energ DENC = -12259.17236233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20104882
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00484151
eigenvalues EBANDS = -196.91001407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.39257435 eV
energy without entropy = 598.39741587 energy(sigma->0) = 598.39418819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.6873657E+03 (-0.6532426E+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 = 8977.22277287
-Hartree energ DENC = -12259.17236233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20104882
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00379204
eigenvalues EBANDS = -884.27678314
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97314524 eV
energy without entropy = -88.96935320 energy(sigma->0) = -88.97188123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7346133E+02 (-0.7167393E+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 = 8977.22277287
-Hartree energ DENC = -12259.17236233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20104882
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02247035
eigenvalues EBANDS = -957.71943253
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.43447294 eV
energy without entropy = -162.41200259 energy(sigma->0) = -162.42698282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3026548E+01 (-0.3006881E+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 = 8977.22277287
-Hartree energ DENC = -12259.17236233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20104882
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02424321
eigenvalues EBANDS = -960.74420719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.46102046 eV
energy without entropy = -165.43677725 energy(sigma->0) = -165.45293939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1503308E+00 (-0.1502396E+00)
number of electron 136.0000028 magnetization 30.2905013
augmentation part -6.9918778 magnetization 27.1110236
Broyden mixing:
rms(total) = 0.25328E+01 rms(broyden)= 0.25326E+01
rms(prec ) = 0.26715E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12259.17236233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.20104882
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02426600
eigenvalues EBANDS = -960.89451522
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.61135128 eV
energy without entropy = -165.58708528 energy(sigma->0) = -165.60326262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.4756280E+04 (-0.4492144E+04)
number of electron 136.0000063 magnetization 30.1609826
augmentation part -6.7786795 magnetization 28.8338450
Broyden mixing:
rms(total) = 0.11015E+02 rms(broyden)= 0.10897E+02
rms(prec ) = 0.11485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0165
0.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12367.81286110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.00936030
PAW double counting = 6199.20854205 -5640.99118560
entropy T*S EENTRO = -0.02326304
eigenvalues EBANDS = -5623.57368946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4921.89125687 eV
energy without entropy = -4921.86799383 energy(sigma->0) = -4921.88350252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.4801217E+04 (-0.6806267E+03)
number of electron 136.0000020 magnetization 27.4335187
augmentation part -7.0235725 magnetization 23.3680916
Broyden mixing:
rms(total) = 0.26139E+01 rms(broyden)= 0.22697E+01
rms(prec ) = 0.23102E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2578
0.4834 0.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12363.90025305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.51897721
PAW double counting = 6361.16123721 -5801.35473661
entropy T*S EENTRO = 0.00927302
eigenvalues EBANDS = -836.38162966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.67452573 eV
energy without entropy = -120.68379875 energy(sigma->0) = -120.67761674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1727287E+02 (-0.7907086E+01)
number of electron 136.0000019 magnetization 22.4862109
augmentation part -7.0611948 magnetization 19.8645173
Broyden mixing:
rms(total) = 0.15206E+01 rms(broyden)= 0.14978E+01
rms(prec ) = 0.15324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5716
1.2816 0.0313 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12401.25485415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.77943759
PAW double counting = 9022.51600334 -8462.93553968
entropy T*S EENTRO = -0.02134789
eigenvalues EBANDS = -810.78278148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.94739688 eV
energy without entropy = -137.92604900 energy(sigma->0) = -137.94028092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.1803363E+02 (-0.9093546E+01)
number of electron 136.0000018 magnetization 20.7309553
augmentation part -6.9386448 magnetization 18.4627575
Broyden mixing:
rms(total) = 0.16791E+01 rms(broyden)= 0.16725E+01
rms(prec ) = 0.17126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5425
1.3714 0.0312 0.3837 0.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12453.95974972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.33395413
PAW double counting = 12441.23915012 -11883.83156943
entropy T*S EENTRO = -0.03371795
eigenvalues EBANDS = -776.37174750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.98102804 eV
energy without entropy = -155.94731009 energy(sigma->0) = -155.96978873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.2114164E+04 (-0.1917996E+04)
number of electron 136.0000107 magnetization 20.4724087
augmentation part -6.8170597 magnetization 17.3621632
Broyden mixing:
rms(total) = 0.93048E+01 rms(broyden)= 0.91314E+01
rms(prec ) = 0.10035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
1.3797 0.3995 0.3995 0.0312 0.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12475.02030220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.51411234
PAW double counting = 12993.18973404 -12402.12662312
entropy T*S EENTRO = -0.01814943
eigenvalues EBANDS = -2904.96573310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2270.14462557 eV
energy without entropy = -2270.12647615 energy(sigma->0) = -2270.13857576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.2144267E+04 (-0.7876273E+03)
number of electron 136.0000017 magnetization 15.8425076
augmentation part -6.8645781 magnetization 15.8126835
Broyden mixing:
rms(total) = 0.18779E+01 rms(broyden)= 0.12061E+01
rms(prec ) = 0.12252E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.2385 0.5762 0.5762 0.3049 0.0313 0.0255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12476.17636120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.24231570
PAW double counting = 13028.46651805 -12470.34407623
entropy T*S EENTRO = -0.00219753
eigenvalues EBANDS = -730.88990406
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.87777610 eV
energy without entropy = -125.87557856 energy(sigma->0) = -125.87704359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1089431E+04 (-0.9517398E+03)
number of electron 136.0000104 magnetization 15.5792071
augmentation part -6.9201584 magnetization 12.7382497
Broyden mixing:
rms(total) = 0.81752E+01 rms(broyden)= 0.80526E+01
rms(prec ) = 0.88312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5556
2.2914 0.5823 0.5823 0.2978 0.0313 0.0795 0.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12512.52803566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.65881259
PAW double counting = 15711.67690783 -15138.45717005
entropy T*S EENTRO = 0.01395923
eigenvalues EBANDS = -1795.66613425
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1215.30872493 eV
energy without entropy = -1215.32268416 energy(sigma->0) = -1215.31337800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) : 0.1075607E+04 (-0.1461602E+04)
number of electron 136.0000023 magnetization 14.6150646
augmentation part -6.9349114 magnetization 13.4790979
Broyden mixing:
rms(total) = 0.17421E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10813E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5460
2.2672 0.7822 0.4804 0.3565 0.3565 0.0313 0.0691 0.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12515.87414904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.17699757
PAW double counting = 15774.16899363 -15221.54380186
entropy T*S EENTRO = -0.00888995
eigenvalues EBANDS = -700.57715379
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.70143802 eV
energy without entropy = -139.69254807 energy(sigma->0) = -139.69847470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.8043299E+01 (-0.2877010E+01)
number of electron 136.0000020 magnetization 13.7406499
augmentation part -6.9652569 magnetization 12.6971231
Broyden mixing:
rms(total) = 0.80467E+00 rms(broyden)= 0.75166E+00
rms(prec ) = 0.77255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
1.9751 0.7754 0.5586 0.5586 0.5166 0.3270 0.0313 0.0670 0.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12515.33360446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.85786613
PAW double counting = 15294.44755695 -14735.82893911
entropy T*S EENTRO = -0.00381387
eigenvalues EBANDS = -707.47863048
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.74473653 eV
energy without entropy = -147.74092266 energy(sigma->0) = -147.74346524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) :-0.1889526E+02 (-0.4603313E+02)
number of electron 136.0000004 magnetization 13.7240763
augmentation part -6.9260647 magnetization 12.8829576
Broyden mixing:
rms(total) = 0.17679E+01 rms(broyden)= 0.17607E+01
rms(prec ) = 0.18047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4872
1.9334 0.7621 0.5736 0.5736 0.5435 0.3146 0.0313 0.0673 0.0245 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12513.38614772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.83274545
PAW double counting = 14218.93068830 -13661.80944626
entropy T*S EENTRO = 0.00376836
eigenvalues EBANDS = -723.85667716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.63999936 eV
energy without entropy = -166.64376772 energy(sigma->0) = -166.64125548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) : 0.1376061E+02 (-0.1637941E+02)
number of electron 136.0000019 magnetization 9.2915617
augmentation part -6.9575209 magnetization 8.5032512
Broyden mixing:
rms(total) = 0.63391E+00 rms(broyden)= 0.62803E+00
rms(prec ) = 0.65255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
1.4181 1.4181 1.1617 0.6404 0.5541 0.3671 0.3671 0.0313 0.0245 0.0668
0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12513.86398313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.93847477
PAW double counting = 14123.53414387 -13564.94472893
entropy T*S EENTRO = 0.00346658
eigenvalues EBANDS = -710.98037414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.87938995 eV
energy without entropy = -152.88285652 energy(sigma->0) = -152.88054547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.2986362E+02 (-0.3449695E+03)
number of electron 136.0000015 magnetization 8.2012736
augmentation part -6.9329643 magnetization 8.0150493
Broyden mixing:
rms(total) = 0.11099E+01 rms(broyden)= 0.11095E+01
rms(prec ) = 0.11709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5763
1.7842 1.7842 0.8388 0.6254 0.6254 0.3876 0.3876 0.3067 0.0313 0.0245
0.0668 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12526.22196861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.19303074
PAW double counting = 12879.39492657 -12355.00215143
entropy T*S EENTRO = 0.00539863
eigenvalues EBANDS = -690.03674348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.74300849 eV
energy without entropy = -182.74840712 energy(sigma->0) = -182.74480803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) : 0.2415236E+02 (-0.1141310E+02)
number of electron 136.0000019 magnetization 5.5296975
augmentation part -6.9200572 magnetization 5.4635531
Broyden mixing:
rms(total) = 0.48943E+00 rms(broyden)= 0.48848E+00
rms(prec ) = 0.50990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
2.4391 2.4391 0.8044 0.8044 0.5046 0.5046 0.3799 0.3799 0.3346 0.0313
0.0245 0.0668 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12525.39231437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.49585468
PAW double counting = 12650.06814941 -12092.27776067
entropy T*S EENTRO = 0.00971077
eigenvalues EBANDS = -698.81314090
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.59064986 eV
energy without entropy = -158.60036063 energy(sigma->0) = -158.59388678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) : 0.2164920E+01 (-0.3226423E+01)
number of electron 136.0000019 magnetization 5.0897371
augmentation part -6.9105122 magnetization 5.1808892
Broyden mixing:
rms(total) = 0.60200E+00 rms(broyden)= 0.60194E+00
rms(prec ) = 0.64081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6687
2.3835 2.3835 0.8662 0.8662 0.5863 0.5863 0.4498 0.4498 0.3593 0.2546
0.0313 0.0245 0.0668 0.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12529.60710619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.81982294
PAW double counting = 12542.83614392 -11985.71310055
entropy T*S EENTRO = 0.02273610
eigenvalues EBANDS = -689.45514123
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.42573031 eV
energy without entropy = -156.44846642 energy(sigma->0) = -156.43330901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) :-0.2535355E+05 (-0.2414621E+05)
number of electron 136.0000169 magnetization 5.0807808
augmentation part -6.3604249 magnetization 6.2289872
Broyden mixing:
rms(total) = 0.13730E+02 rms(broyden)= 0.13442E+02
rms(prec ) = 0.15338E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.3742 2.3742 0.8638 0.8638 0.5929 0.5929 0.4525 0.4525 0.3585 0.2598
0.0313 0.0668 0.0245 0.0535 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12523.31630712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.90078216
PAW double counting = 12681.59905100 -12117.05400768
entropy T*S EENTRO = 0.00196810
eigenvalues EBANDS = -26055.62020654
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25509.97972384 eV
energy without entropy = -25509.98169194 energy(sigma->0) = -25509.98037987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) : 0.2538894E+05 (-0.1479421E+04)
number of electron 136.0000015 magnetization 4.5935078
augmentation part -6.4744037 magnetization 5.2538189
Broyden mixing:
rms(total) = 0.28433E+01 rms(broyden)= 0.17489E+01
rms(prec ) = 0.17830E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
3.4757 1.6394 0.8679 0.8679 0.6434 0.6434 0.4244 0.4244 0.3501 0.2618
0.1556 0.0313 0.0245 0.0668 0.0535 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12526.38695568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.38168800
PAW double counting = 12639.22756008 -12081.11443962
entropy T*S EENTRO = 0.00715187
eigenvalues EBANDS = -666.70381540
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.04162619 eV
energy without entropy = -121.04877806 energy(sigma->0) = -121.04401015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.1130660E+07 (-0.1018818E+07)
number of electron 136.0000167 magnetization 4.0477135
augmentation part -5.9373199 magnetization 1.5590789
Broyden mixing:
rms(total) = 0.13487E+02 rms(broyden)= 0.13305E+02
rms(prec ) = 0.14691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5983
3.5731 1.7243 0.8961 0.8961 0.6321 0.6321 0.4288 0.4288 0.3485 0.2609
0.1561 0.0313 0.0668 0.0245 0.0535 0.0128 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12526.32033986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.08136441
PAW double counting = 13591.26144844 -12932.73762191
entropy T*S EENTRO = -0.02180838
eigenvalues EBANDS = -1131418.03669187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1130780.62581742 eV
energy without entropy = -1130780.60400905 energy(sigma->0) = -1130780.61854796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1130906E+07 (-0.2430486E+04)
number of electron 136.0000015 magnetization 3.5805385
augmentation part -5.7066717 magnetization 3.7395878
Broyden mixing:
rms(total) = 0.57297E+01 rms(broyden)= 0.53410E+01
rms(prec ) = 0.56628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5694
3.5946 1.7520 0.9016 0.9016 0.6305 0.6305 0.4315 0.4315 0.3463 0.2630
0.1623 0.0313 0.0668 0.0535 0.0245 0.0046 0.0111 0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12532.50452707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.14483213
PAW double counting = 13296.96229871 -12740.04797791
entropy T*S EENTRO = -0.01006844
eigenvalues EBANDS = -409.70097244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 125.86448129 eV
energy without entropy = 125.87454973 energy(sigma->0) = 125.86783744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.2462620E+03 (-0.2054792E+03)
number of electron 136.0000018 magnetization 3.7799038
augmentation part -6.5367101 magnetization 1.9245352
Broyden mixing:
rms(total) = 0.14819E+01 rms(broyden)= 0.14222E+01
rms(prec ) = 0.14921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
3.7790 1.7964 0.8589 0.8589 0.6297 0.6297 0.4262 0.4262 0.3477 0.2469
0.1734 0.1734 0.0313 0.0668 0.0535 0.0245 0.0046 0.0176 0.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12535.32220113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.95367076
PAW double counting = 13199.76510384 -12641.57804960
entropy T*S EENTRO = 0.00489723
eigenvalues EBANDS = -647.62415224
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.39751209 eV
energy without entropy = -120.40240932 energy(sigma->0) = -120.39914450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.5014607E+02 (-0.4441379E+02)
number of electron 136.0000019 magnetization 1.6443780
augmentation part -6.8208600 magnetization 1.6231939
Broyden mixing:
rms(total) = 0.46638E+00 rms(broyden)= 0.45737E+00
rms(prec ) = 0.49476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
4.9333 2.0044 0.8393 0.8393 0.6914 0.5130 0.5130 0.4077 0.4077 0.4028
0.2679 0.2679 0.2040 0.0313 0.0668 0.0245 0.0535 0.0182 0.0182 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12532.11792131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.97954273
PAW double counting = 13330.47055601 -12772.22533713
entropy T*S EENTRO = 0.01706754
eigenvalues EBANDS = -700.01896524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.54358229 eV
energy without entropy = -170.56064983 energy(sigma->0) = -170.54927147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) : 0.2113024E+00 (-0.2849084E+01)
number of electron 136.0000019 magnetization 1.7006388
augmentation part -6.8821847 magnetization 1.6468867
Broyden mixing:
rms(total) = 0.30611E+00 rms(broyden)= 0.30528E+00
rms(prec ) = 0.33643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
5.3448 2.1270 1.0105 1.0105 0.6658 0.6658 0.4493 0.4493 0.4667 0.4667
0.3593 0.2349 0.2349 0.2122 0.0313 0.0668 0.0245 0.0535 0.0181 0.0181
0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12534.85303215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.31304764
PAW double counting = 13216.01715521 -12657.70313896
entropy T*S EENTRO = 0.02702273
eigenvalues EBANDS = -695.81779965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.33227990 eV
energy without entropy = -170.35930263 energy(sigma->0) = -170.34128748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) :-0.5003474E+05 (-0.4717110E+05)
number of electron 136.0000094 magnetization 1.8549895
augmentation part -6.7237263 magnetization -19.0097951
Broyden mixing:
rms(total) = 0.76731E+01 rms(broyden)= 0.75234E+01
rms(prec ) = 0.78098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
5.3105 2.1729 1.0013 1.0013 0.6719 0.6719 0.4524 0.4524 0.4612 0.4612
0.3601 0.2344 0.2344 0.2122 0.0668 0.0313 0.0535 0.0245 0.0181 0.0181
0.0057 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12531.05788465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93907640
PAW double counting = 13227.76812819 -12669.69295714
entropy T*S EENTRO = 0.00666560
eigenvalues EBANDS = -50733.46637823
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50205.07094206 eV
energy without entropy = -50205.07760766 energy(sigma->0) = -50205.07316393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.5008773E+05 (-0.5608787E+03)
number of electron 135.9999898 magnetization 2.6734295
augmentation part -6.7239350 magnetization -10.3111049
Broyden mixing:
rms(total) = 0.22154E+01 rms(broyden)= 0.18571E+01
rms(prec ) = 0.18941E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
5.1719 2.2452 0.9972 0.9972 0.7050 0.7050 0.4606 0.4606 0.4373 0.4373
0.3531 0.2355 0.2355 0.2107 0.0668 0.0313 0.0535 0.0245 0.0181 0.0181
0.0181 0.0181 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12530.11559766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.51293521
PAW double counting = 13132.42449409 -12574.23847265
entropy T*S EENTRO = -0.01463400
eigenvalues EBANDS = -651.18972826
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.33631313 eV
energy without entropy = -117.32167913 energy(sigma->0) = -117.33143513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.3457748E+02 (-0.6092800E+02)
number of electron 136.0000070 magnetization 2.8082639
augmentation part -6.8383109 magnetization -2.5793398
Broyden mixing:
rms(total) = 0.88797E+00 rms(broyden)= 0.85634E+00
rms(prec ) = 0.90612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5874
5.1279 2.3389 1.0071 1.0071 0.7147 0.7147 0.4664 0.4664 0.4342 0.4342
0.3525 0.2379 0.2379 0.2084 0.0668 0.0313 0.0535 0.0245 0.0600 0.0600
0.0181 0.0181 0.0046 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12527.75469380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.84389862
PAW double counting = 13139.54398250 -12580.95724537
entropy T*S EENTRO = -0.00857938
eigenvalues EBANDS = -684.20392225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.91379634 eV
energy without entropy = -151.90521696 energy(sigma->0) = -151.91093655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2002716E+02 (-0.1179928E+02)
number of electron 136.0000025 magnetization 2.4247943
augmentation part -6.8721017 magnetization 2.4011263
Broyden mixing:
rms(total) = 0.27830E+00 rms(broyden)= 0.27286E+00
rms(prec ) = 0.30861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
5.3018 2.3575 0.8943 0.8943 0.8926 0.8926 0.4997 0.4997 0.4001 0.3738
0.3738 0.2777 0.2519 0.2519 0.1973 0.0313 0.0668 0.0535 0.0245 0.0888
0.0888 0.0181 0.0181 0.0046 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12528.04724918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.29237494
PAW double counting = 13114.98028991 -12556.62895599
entropy T*S EENTRO = 0.02602820
eigenvalues EBANDS = -703.28925330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.94095473 eV
energy without entropy = -171.96698293 energy(sigma->0) = -171.94963080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.1224060E+01 (-0.1939292E+01)
number of electron 136.0000018 magnetization 2.3109775
augmentation part -6.8821266 magnetization 2.2525094
Broyden mixing:
rms(total) = 0.27916E+00 rms(broyden)= 0.27876E+00
rms(prec ) = 0.31461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
5.2388 2.8685 1.0163 1.0163 0.8789 0.8672 0.8672 0.4439 0.4439 0.4113
0.4113 0.3716 0.2995 0.2431 0.2431 0.2009 0.0313 0.0668 0.0535 0.0245
0.0808 0.0808 0.0181 0.0181 0.0124 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12526.48675088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.59522683
PAW double counting = 13100.68434074 -12542.32930830
entropy T*S EENTRO = 0.02699276
eigenvalues EBANDS = -705.77562266
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.16501460 eV
energy without entropy = -173.19200736 energy(sigma->0) = -173.17401219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.2174343E+04 (-0.2067927E+04)
number of electron 136.0000228 magnetization 2.3199047
augmentation part -6.8252933 magnetization 0.4741611
Broyden mixing:
rms(total) = 0.90218E+01 rms(broyden)= 0.88483E+01
rms(prec ) = 0.96460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
5.2430 2.8710 1.0180 1.0180 0.8783 0.8650 0.8650 0.4436 0.4436 0.4110
0.4110 0.3718 0.3005 0.2430 0.2430 0.2009 0.0313 0.0668 0.0535 0.0245
0.0808 0.0808 0.0181 0.0181 0.0124 0.0011 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12524.58797712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.92388058
PAW double counting = 12965.77846421 -12405.86732940
entropy T*S EENTRO = -0.00992913
eigenvalues EBANDS = -2883.20820234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2347.50829379 eV
energy without entropy = -2347.49836466 energy(sigma->0) = -2347.50498408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.2186180E+04 (-0.1298009E+04)
number of electron 136.0000044 magnetization 2.6742454
augmentation part -6.8585587 magnetization 2.5936543
Broyden mixing:
rms(total) = 0.14540E+01 rms(broyden)= 0.39208E+00
rms(prec ) = 0.41721E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5820
5.2439 2.8525 1.0337 1.0337 0.8427 0.8427 0.8518 0.4572 0.4572 0.4163
0.4163 0.3658 0.2952 0.2394 0.2394 0.1949 0.1165 0.0668 0.0313 0.0535
0.0245 0.0813 0.0813 0.0181 0.0181 0.0046 0.0045 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12525.81932888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.74054722
PAW double counting = 12974.44678636 -12416.37467317
entropy T*S EENTRO = 0.02903166
eigenvalues EBANDS = -698.17992039
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.32809107 eV
energy without entropy = -161.35712273 energy(sigma->0) = -161.33776829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.4194988E+03 (-0.3422464E+03)
number of electron 135.9999848 magnetization 2.7047457
augmentation part -6.8355097 magnetization 3.6828625
Broyden mixing:
rms(total) = 0.61202E+01 rms(broyden)= 0.60391E+01
rms(prec ) = 0.63329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5619
5.2408 2.8534 1.0354 1.0354 0.8426 0.8426 0.8500 0.4576 0.4576 0.4162
0.4162 0.3656 0.2950 0.2394 0.2394 0.1950 0.1134 0.0668 0.0313 0.0535
0.0814 0.0814 0.0245 0.0181 0.0181 0.0046 0.0023 0.0047 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12524.06738979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.75161629
PAW double counting = 13323.76947071 -12765.44660700
entropy T*S EENTRO = -0.02813412
eigenvalues EBANDS = -1115.61315547
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -580.82687138 eV
energy without entropy = -580.79873726 energy(sigma->0) = -580.81749334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2298
total energy-change (2. order) :-0.3988634E+04 (-0.1599468E+04)
number of electron 136.0001723 magnetization 2.7117048
augmentation part -6.9445896 magnetization 5.1215871
Broyden mixing:
rms(total) = 0.77025E+01 rms(broyden)= 0.76419E+01
rms(prec ) = 0.79135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5441
5.2287 2.8748 1.0373 1.0373 0.8567 0.8350 0.8350 0.4618 0.4618 0.4193
0.4193 0.3636 0.2924 0.2397 0.2397 0.1952 0.1105 0.0668 0.0313 0.0535
0.0814 0.0814 0.0245 0.0181 0.0181 0.0124 0.0111 0.0042 0.0084 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12524.12141744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.13676692
PAW double counting = 13323.97774164 -12765.63463682
entropy T*S EENTRO = -0.02894724
eigenvalues EBANDS = -5106.82735739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4569.46082361 eV
energy without entropy = -4569.43187637 energy(sigma->0) = -4569.45117453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) : 0.4402373E+04 (-0.4968280E+03)
number of electron 135.9999991 magnetization 2.7877675
augmentation part -6.8803974 magnetization 2.7189849
Broyden mixing:
rms(total) = 0.16578E+01 rms(broyden)= 0.49099E+00
rms(prec ) = 0.52160E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5555
4.7708 3.2300 1.3233 1.3233 0.7795 0.7795 0.7077 0.5388 0.5388 0.4145
0.4145 0.3745 0.3324 0.3324 0.2465 0.2465 0.2572 0.2032 0.0668 0.0313
0.0535 0.0809 0.0809 0.0245 0.0181 0.0181 0.0124 0.0046 0.0038 0.0043
0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12524.25851005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.63466170
PAW double counting = 13320.19176800 -12761.80300027
entropy T*S EENTRO = 0.02729780
eigenvalues EBANDS = -707.92101310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.08755876 eV
energy without entropy = -167.11485656 energy(sigma->0) = -167.09665802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4330914E+01 (-0.1343856E+01)
number of electron 136.0000043 magnetization 2.6012423
augmentation part -6.8880270 magnetization 2.5383750
Broyden mixing:
rms(total) = 0.42760E+00 rms(broyden)= 0.29570E+00
rms(prec ) = 0.32880E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5912
4.2270 4.2270 1.5172 1.5172 0.7732 0.7732 0.7602 0.6869 0.6869 0.4674
0.4674 0.3821 0.3821 0.3355 0.3355 0.2701 0.2477 0.2477 0.2078 0.0668
0.0313 0.0535 0.0809 0.0809 0.0245 0.0181 0.0181 0.0124 0.0046 0.0038
0.0043 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12523.46938259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.66308709
PAW double counting = 13290.21755945 -12731.98690601
entropy T*S EENTRO = 0.02729984
eigenvalues EBANDS = -706.85451665
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.41847246 eV
energy without entropy = -171.44577231 energy(sigma->0) = -171.42757241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1027664E+01 (-0.8208691E+02)
number of electron 136.0000187 magnetization 2.6170457
augmentation part -6.9112005 magnetization 2.5552500
Broyden mixing:
rms(total) = 0.75783E+00 rms(broyden)= 0.75577E+00
rms(prec ) = 0.83098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5756
4.1879 4.1879 1.5369 1.5369 0.8175 0.8175 0.7404 0.6372 0.6372 0.4871
0.4871 0.3768 0.3768 0.3334 0.3334 0.2470 0.2470 0.2666 0.2100 0.1224
0.0668 0.0313 0.0535 0.0809 0.0809 0.0245 0.0181 0.0181 0.0046 0.0038
0.0124 0.0043 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12522.10084647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.36067407
PAW double counting = 13168.11586504 -12622.07294113
entropy T*S EENTRO = 0.02971692
eigenvalues EBANDS = -694.31248888
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.39080802 eV
energy without entropy = -170.42052494 energy(sigma->0) = -170.40071366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2541
total energy-change (2. order) :-0.1170659E+02 (-0.1185188E+02)
number of electron 135.9999767 magnetization 2.5691190
augmentation part -6.8371530 magnetization 1.6138451
Broyden mixing:
rms(total) = 0.11399E+01 rms(broyden)= 0.11355E+01
rms(prec ) = 0.11852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5590
4.1886 4.1886 1.5376 1.5376 0.8174 0.8174 0.7510 0.6373 0.6373 0.4823
0.4823 0.3770 0.3770 0.3337 0.3337 0.2681 0.2471 0.2471 0.2099 0.1235
0.0313 0.0668 0.0809 0.0809 0.0535 0.0245 0.0181 0.0181 0.0124 0.0046
0.0038 0.0043 0.0043 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12521.90275971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.40815752
PAW double counting = 13183.58341936 -12625.12401432
entropy T*S EENTRO = 0.00538854
eigenvalues EBANDS = -718.56183230
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.09739538 eV
energy without entropy = -182.10278392 energy(sigma->0) = -182.09919156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) : 0.8747478E+01 (-0.1118998E+02)
number of electron 136.0000342 magnetization 2.3504805
augmentation part -6.8805334 magnetization 2.2813525
Broyden mixing:
rms(total) = 0.37114E+00 rms(broyden)= 0.36689E+00
rms(prec ) = 0.40366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
4.1986 4.1986 1.4593 1.4593 0.8145 0.8145 0.8460 0.5908 0.5908 0.5081
0.5081 0.3997 0.3997 0.3276 0.3156 0.3156 0.2514 0.2514 0.2111 0.1964
0.0668 0.0809 0.0809 0.0313 0.0535 0.0752 0.0245 0.0181 0.0181 0.0290
0.0046 0.0038 0.0124 0.0043 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12522.06462867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.35500668
PAW double counting = 13178.51580488 -12620.03600534
entropy T*S EENTRO = 0.02705148
eigenvalues EBANDS = -709.74769396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.34991771 eV
energy without entropy = -173.37696920 energy(sigma->0) = -173.35893488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.2316660E+00 (-0.6993516E+00)
number of electron 136.0000026 magnetization 2.0163536
augmentation part -6.8925107 magnetization 1.9566047
Broyden mixing:
rms(total) = 0.29634E+00 rms(broyden)= 0.29576E+00
rms(prec ) = 0.32873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5655
4.1747 4.1747 1.7869 1.1774 1.1774 0.6891 0.6891 0.7446 0.7446 0.6310
0.6310 0.4153 0.4153 0.3853 0.3853 0.3550 0.3018 0.2486 0.2486 0.2496
0.2084 0.0668 0.0918 0.0809 0.0809 0.0313 0.0535 0.0245 0.0181 0.0181
0.0257 0.0046 0.0038 0.0124 0.0043 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12521.90519260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.43538064
PAW double counting = 13066.05749826 -12507.62054606
entropy T*S EENTRO = 0.02711454
eigenvalues EBANDS = -710.01563776
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.58158370 eV
energy without entropy = -173.60869824 energy(sigma->0) = -173.59062188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.3499281E+01 (-0.1538655E+01)
number of electron 136.0000071 magnetization 1.9661951
augmentation part -6.8996090 magnetization 1.9180968
Broyden mixing:
rms(total) = 0.35960E+00 rms(broyden)= 0.35933E+00
rms(prec ) = 0.37997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5522
4.1667 4.1667 1.8576 1.1542 1.1542 0.7709 0.7709 0.6802 0.6802 0.6230
0.6230 0.4187 0.4187 0.3840 0.3840 0.3527 0.2986 0.2485 0.2485 0.2510
0.2084 0.0668 0.0903 0.0809 0.0809 0.0535 0.0313 0.0181 0.0181 0.0464
0.0245 0.0046 0.0038 0.0256 0.0043 0.0073 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12521.86963263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.43460883
PAW double counting = 12964.56414590 -12406.20912335
entropy T*S EENTRO = 0.02695469
eigenvalues EBANDS = -706.47059859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.08230223 eV
energy without entropy = -170.10925693 energy(sigma->0) = -170.09128713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3611039E+01 (-0.1174382E+01)
number of electron 136.0000001 magnetization 1.7603062
augmentation part -6.8940109 magnetization 1.7065468
Broyden mixing:
rms(total) = 0.28169E+00 rms(broyden)= 0.28156E+00
rms(prec ) = 0.31494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5722
5.2622 3.0138 2.0145 1.2992 1.2992 0.7811 0.7811 0.8604 0.7109 0.7109
0.6081 0.6081 0.3848 0.3848 0.4229 0.3656 0.3656 0.3286 0.2488 0.2488
0.2277 0.2101 0.0809 0.0809 0.0668 0.0313 0.0924 0.0535 0.0835 0.0245
0.0181 0.0181 0.0257 0.0046 0.0038 0.0124 0.0043 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12521.95946597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42372740
PAW double counting = 12956.13452729 -12397.79078742
entropy T*S EENTRO = 0.02697318
eigenvalues EBANDS = -709.99142136
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.69334111 eV
energy without entropy = -173.72031429 energy(sigma->0) = -173.70233217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.4511734E+00 (-0.2047869E-01)
number of electron 136.0000014 magnetization 1.5194800
augmentation part -6.8923066 magnetization 1.4679661
Broyden mixing:
rms(total) = 0.27914E+00 rms(broyden)= 0.27913E+00
rms(prec ) = 0.31360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
5.7694 2.5119 2.5119 1.5269 1.5269 0.8006 0.8006 0.8869 0.6749 0.6749
0.6724 0.6042 0.6042 0.3867 0.3867 0.3936 0.3936 0.3829 0.3200 0.2487
0.2487 0.2318 0.2095 0.0809 0.0809 0.0313 0.0668 0.0535 0.0890 0.0890
0.0245 0.0181 0.0181 0.0257 0.0046 0.0038 0.0124 0.0043 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12522.06863882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46355494
PAW double counting = 12841.63506615 -12283.28890477
entropy T*S EENTRO = 0.02706152
eigenvalues EBANDS = -710.29610420
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14451449 eV
energy without entropy = -174.17157601 energy(sigma->0) = -174.15353500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1784931E+07 (-0.1724184E+07)
number of electron 135.9981622 magnetization 1.5235570
augmentation part -6.7305481 magnetization 11.0737659
Broyden mixing:
rms(total) = 0.12647E+02 rms(broyden)= 0.12646E+02
rms(prec ) = 0.12764E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5839
5.7484 2.4941 2.4941 1.5188 1.5188 0.9638 0.7995 0.7995 0.6832 0.6832
0.6454 0.5993 0.5993 0.3866 0.3866 0.3944 0.3944 0.3787 0.3190 0.2487
0.2487 0.2319 0.2095 0.0809 0.0809 0.0313 0.0668 0.0535 0.0890 0.0890
0.0245 0.0181 0.0181 0.0257 0.0124 0.0046 0.0038 0.0004 0.0043 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12521.74367140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49702636
PAW double counting = 12700.27981252 -12188.24773681
entropy T*S EENTRO = 0.01165840
eigenvalues EBANDS = -1785595.39429126
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1785105.28069434 eV
energy without entropy = -1785105.29235274 energy(sigma->0) = -1785105.28458048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) : 0.1784004E+07 (-0.1210008E+04)
number of electron 137.7228858 magnetization 1.5481085
augmentation part -6.8551887 magnetization -4.0491022
Broyden mixing:
rms(total) = 0.10847E+02 rms(broyden)= 0.10587E+02
rms(prec ) = 0.11537E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5705
5.7470 2.5129 2.5129 1.5207 1.5207 0.9606 0.8004 0.8004 0.6849 0.6849
0.6344 0.6013 0.6013 0.3865 0.3865 0.3942 0.3942 0.3774 0.3189 0.2487
0.2487 0.2319 0.2095 0.0809 0.0809 0.0668 0.0313 0.0535 0.0890 0.0890
0.0245 0.0181 0.0181 0.0257 0.0124 0.0073 0.0043 0.0046 0.0038 0.0011
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12521.73793780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.27980575
PAW double counting = 12694.96334568 -12134.55565299
entropy T*S EENTRO = -0.01562530
eigenvalues EBANDS = -1639.62603323
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1100.94114883 eV
energy without entropy = -1100.92552353 energy(sigma->0) = -1100.93594039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.9358487E+03 (-0.1384849E+04)
number of electron 137.4639333 magnetization 0.8327033
augmentation part -6.8255900 magnetization 1.1324109
Broyden mixing:
rms(total) = 0.19396E+01 rms(broyden)= 0.57699E+00
rms(prec ) = 0.58759E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
5.7637 2.5183 2.5183 1.5276 1.5276 0.9789 0.8002 0.8002 0.6826 0.6826
0.6065 0.6065 0.6158 0.3863 0.3863 0.3934 0.3934 0.3786 0.3192 0.2487
0.2487 0.2318 0.2095 0.0809 0.0809 0.0668 0.0890 0.0890 0.0535 0.0313
0.0245 0.0181 0.0181 0.0257 0.0111 0.0111 0.0124 0.0073 0.0043 0.0046
0.0038 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12523.44675956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.53893933
PAW double counting = 12720.52431200 -12162.80831938
entropy T*S EENTRO = -0.00820688
eigenvalues EBANDS = -708.12512712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.09247969 eV
energy without entropy = -165.08427282 energy(sigma->0) = -165.08974407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.3874947E+02 (-0.6086908E+01)
number of electron 137.6899901 magnetization 0.2045120
augmentation part -6.9437788 magnetization 2.0012095
Broyden mixing:
rms(total) = 0.50227E+00 rms(broyden)= 0.34186E+00
rms(prec ) = 0.36625E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5458
5.7642 2.5184 2.5184 1.5277 1.5277 0.9776 0.8002 0.8002 0.6826 0.6826
0.6065 0.6065 0.6165 0.3863 0.3863 0.3934 0.3934 0.3786 0.3192 0.2487
0.2487 0.2318 0.2095 0.0809 0.0809 0.0668 0.0890 0.0890 0.0535 0.0313
0.0181 0.0181 0.0245 0.0139 0.0139 0.0257 0.0124 0.0046 0.0038 0.0073
0.0068 0.0043 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12529.23975820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.73899475
PAW double counting = 12903.38452841 -12345.08148604
entropy T*S EENTRO = 0.02756105
eigenvalues EBANDS = -735.50435793
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.84194688 eV
energy without entropy = -203.86950794 energy(sigma->0) = -203.85113390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.3296276E+02 (-0.2090889E+01)
number of electron 137.0484390 magnetization 0.1398316
augmentation part -6.9705280 magnetization 2.4373096
Broyden mixing:
rms(total) = 0.36149E+00 rms(broyden)= 0.35275E+00
rms(prec ) = 0.37879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
5.7595 2.5178 2.5178 1.5263 1.5263 0.9878 0.8002 0.8002 0.6793 0.6793
0.6271 0.6029 0.6029 0.3862 0.3862 0.3933 0.3933 0.3785 0.3190 0.2487
0.2487 0.2319 0.2095 0.1265 0.0931 0.0931 0.0809 0.0809 0.0668 0.0888
0.0888 0.0535 0.0313 0.0181 0.0181 0.0245 0.0257 0.0156 0.0124 0.0073
0.0043 0.0004 0.0046 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12536.10005613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.85731765
PAW double counting = 12959.73110619 -12401.65614736
entropy T*S EENTRO = -0.01265019
eigenvalues EBANDS = -761.22019989
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.80470446 eV
energy without entropy = -236.79205427 energy(sigma->0) = -236.80048773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.5474023E+02 (-0.1208537E+02)
number of electron 136.9497634 magnetization -0.0507188
augmentation part -6.9901393 magnetization 3.1238744
Broyden mixing:
rms(total) = 0.10347E+01 rms(broyden)= 0.10346E+01
rms(prec ) = 0.10402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
5.1826 2.2054 1.5448 0.8475 0.8475 0.7735 0.7735 0.6739 0.6739 0.5018
0.5018 0.5039 0.4177 0.4177 0.3395 0.2744 0.2744 0.2222 0.2222 0.0904
0.0904 0.1157 0.0843 0.0843 0.0866 0.0698 0.0698 0.0637 0.0438 0.0177
0.0177 0.0283 0.0177 0.0082 0.0115 0.0066 0.0034 0.0018 0.0003 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12536.07735758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.82247255
PAW double counting = 12875.75382742 -12317.52195019
entropy T*S EENTRO = -0.02523591
eigenvalues EBANDS = -815.16230262
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -291.54493086 eV
energy without entropy = -291.51969495 energy(sigma->0) = -291.53651889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6629736E+03 (-0.8653458E+01)
number of electron 136.1822224 magnetization -0.0527010
augmentation part -6.9466905 magnetization 2.5794317
Broyden mixing:
rms(total) = 0.63815E+00 rms(broyden)= 0.63777E+00
rms(prec ) = 0.66923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4435
5.1834 2.2121 1.5435 0.8462 0.8462 0.7746 0.7746 0.6752 0.6752 0.5018
0.5018 0.5038 0.4177 0.4177 0.3396 0.2737 0.2737 0.2221 0.2221 0.0988
0.0988 0.1184 0.1000 0.1000 0.0841 0.0771 0.0771 0.0565 0.0330 0.0330
0.0180 0.0180 0.0154 0.0154 0.0143 0.0066 0.0064 0.0041 0.0005 0.0005
0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12535.75621750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94911921
PAW double counting = 12677.35704554 -12119.11989862
entropy T*S EENTRO = -0.02258260
eigenvalues EBANDS = -1478.33836827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.51858008 eV
energy without entropy = -954.49599748 energy(sigma->0) = -954.51105255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.2391884E+03 (-0.1743347E+02)
number of electron 137.2120546 magnetization -0.0525070
augmentation part -7.0220773 magnetization 3.4691236
Broyden mixing:
rms(total) = 0.62743E+00 rms(broyden)= 0.62687E+00
rms(prec ) = 0.65277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4350
5.1838 2.2151 1.5516 0.8546 0.8546 0.7618 0.7618 0.6761 0.6761 0.5035
0.5035 0.4963 0.4194 0.4194 0.1552 0.3396 0.2752 0.2752 0.2224 0.2224
0.1151 0.1151 0.1186 0.0841 0.0712 0.0712 0.0619 0.0442 0.0442 0.0248
0.0197 0.0197 0.0302 0.0302 0.0292 0.0084 0.0067 0.0055 0.0023 0.0003
0.0003 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12535.27574537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.93601431
PAW double counting = 12656.34935200 -12098.08529117
entropy T*S EENTRO = -0.03033993
eigenvalues EBANDS = -1238.66266032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -715.33013853 eV
energy without entropy = -715.29979860 energy(sigma->0) = -715.32002522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.1023786E+03 (-0.1522691E+02)
number of electron 137.7750508 magnetization -0.0514561
augmentation part -7.0759566 magnetization 4.3725712
Broyden mixing:
rms(total) = 0.61051E+00 rms(broyden)= 0.61031E+00
rms(prec ) = 0.65352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4266
5.1937 2.1673 1.5622 0.8582 0.8582 0.7666 0.7666 0.6730 0.6730 0.5038
0.5038 0.4963 0.4198 0.4198 0.3389 0.2769 0.2769 0.2197 0.2197 0.1228
0.1228 0.1300 0.1300 0.1201 0.0843 0.0728 0.0728 0.0672 0.0491 0.0491
0.0301 0.0184 0.0184 0.0177 0.0177 0.0058 0.0070 0.0070 0.0027 0.0018
0.0010 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12535.27413510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.62264021
PAW double counting = 12656.41068795 -12098.14672065
entropy T*S EENTRO = -0.02239550
eigenvalues EBANDS = -1137.60688578
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -612.95152871 eV
energy without entropy = -612.92913321 energy(sigma->0) = -612.94406354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.3791883E+03 (-0.4524122E+02)
number of electron 135.9895481 magnetization -0.0637500
augmentation part -7.0885774 magnetization 2.9307551
Broyden mixing:
rms(total) = 0.14639E+01 rms(broyden)= 0.14633E+01
rms(prec ) = 0.14855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4173
5.1936 2.1778 1.5533 0.8562 0.8562 0.7540 0.7540 0.6830 0.6830 0.5054
0.5054 0.4970 0.4230 0.4230 0.3377 0.2768 0.2768 0.2206 0.2206 0.1310
0.1310 0.1308 0.1308 0.1202 0.0838 0.0715 0.0715 0.0677 0.0484 0.0484
0.0311 0.0182 0.0182 0.0175 0.0175 0.0063 0.0071 0.0071 0.0029 0.0017
0.0009 0.0002 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12535.26799361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.82284069
PAW double counting = 12656.77701360 -12098.51303932
entropy T*S EENTRO = -0.02903285
eigenvalues EBANDS = -1517.59450344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -992.13983574 eV
energy without entropy = -992.11080290 energy(sigma->0) = -992.13015813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.7709499E+04 (-0.3755360E+03)
number of electron 137.8264254 magnetization 0.2808715
augmentation part -7.1008934 magnetization 4.7123121
Broyden mixing:
rms(total) = 0.10207E+02 rms(broyden)= 0.10207E+02
rms(prec ) = 0.10212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3688
5.0124 1.5616 1.5616 0.7243 0.7243 0.5808 0.5808 0.5863 0.5863 0.3459
0.2993 0.2993 0.2840 0.2161 0.2161 0.2227 0.0886 0.0886 0.1180 0.1180
0.0856 0.0856 0.0975 0.0791 0.0540 0.0540 0.0167 0.0167 0.0133 0.0091
0.0091 0.0062 0.0027 0.0027 0.0015 0.0005 0.0005 0.0003 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12535.31718844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.20888286
PAW double counting = 12657.32840979 -12099.06486786
entropy T*S EENTRO = -0.02022310
eigenvalues EBANDS = -9224.66614657
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8701.63833847 eV
energy without entropy = -8701.61811537 energy(sigma->0) = -8701.63159744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.1416799E+05 (-0.2520554E+04)
number of electron 137.4754796 magnetization 0.2809373
augmentation part -7.2833440 magnetization 4.0165477
Broyden mixing:
rms(total) = 0.56061E+01 rms(broyden)= 0.56061E+01
rms(prec ) = 0.56147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3602
5.0126 1.5640 1.5640 0.7253 0.7253 0.5824 0.5824 0.5857 0.5857 0.3466
0.2984 0.2984 0.2831 0.2169 0.2169 0.2213 0.0867 0.0867 0.1197 0.1197
0.0963 0.0816 0.0816 0.0778 0.0584 0.0584 0.0167 0.0167 0.0127 0.0127
0.0133 0.0064 0.0031 0.0031 0.0017 0.0017 0.0015 0.0005 0.0005 0.0003
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.90724597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.82510594
PAW double counting = 12708.06371339 -12150.53850862
entropy T*S EENTRO = -0.03111704
eigenvalues EBANDS = -23395.69839147
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22869.62609508 eV
energy without entropy = -22869.59497804 energy(sigma->0) = -22869.61572274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.2099467E+05 (-0.5725086E+02)
number of electron 135.3010019 magnetization 0.2151014
augmentation part -7.3082281 magnetization 1.2503420
Broyden mixing:
rms(total) = 0.18555E+01 rms(broyden)= 0.18547E+01
rms(prec ) = 0.18836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
5.0359 1.5555 1.5555 0.7363 0.7363 0.5823 0.5823 0.5854 0.5854 0.3417
0.2983 0.2983 0.2846 0.2132 0.2132 0.2223 0.1043 0.1043 0.1184 0.1184
0.0965 0.0804 0.0804 0.0814 0.0602 0.0602 0.0176 0.0176 0.0199 0.0199
0.0134 0.0068 0.0032 0.0032 0.0025 0.0016 0.0016 0.0007 0.0007 0.0003
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.90496228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.33804183
PAW double counting = 12708.15392160 -12150.61793793
entropy T*S EENTRO = -0.02183900
eigenvalues EBANDS = -2400.54128305
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1874.95958191 eV
energy without entropy = -1874.93774291 energy(sigma->0) = -1874.95230225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1321647E+05 (-0.3091612E+04)
number of electron 143.0838332 magnetization 0.2176604
augmentation part -7.1426163 magnetization 7.4728320
Broyden mixing:
rms(total) = 0.27778E+02 rms(broyden)= 0.27550E+02
rms(prec ) = 0.28157E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3455
5.0435 1.5554 1.5554 0.7364 0.7364 0.5828 0.5828 0.5853 0.5853 0.3416
0.2975 0.2975 0.2844 0.2133 0.2133 0.2221 0.1059 0.1059 0.1177 0.1177
0.0960 0.0791 0.0791 0.0799 0.0622 0.0622 0.0180 0.0180 0.0201 0.0201
0.0134 0.0068 0.0075 0.0032 0.0032 0.0015 0.0015 0.0016 0.0008 0.0009
0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.04193179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.23054303
PAW double counting = 12668.29359440 -12110.16354296
entropy T*S EENTRO = 0.03126613
eigenvalues EBANDS = -15615.62417414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15091.42477082 eV
energy without entropy = -15091.45603696 energy(sigma->0) = -15091.43519287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) : 0.1445282E+05 (-0.1120785E+04)
number of electron 146.6480347 magnetization 0.1661739
augmentation part -7.9164592 magnetization 10.9456801
Broyden mixing:
rms(total) = 0.72939E+01 rms(broyden)= 0.67039E+01
rms(prec ) = 0.67742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3376
5.0463 1.5531 1.5531 0.7373 0.7373 0.5852 0.5852 0.5854 0.5854 0.3488
0.2985 0.2985 0.2835 0.2122 0.2122 0.2222 0.1047 0.1047 0.1185 0.1185
0.0982 0.0798 0.0733 0.0733 0.0602 0.0602 0.0188 0.0188 0.0174 0.0174
0.0102 0.0103 0.0103 0.0029 0.0029 0.0020 0.0017 0.0015 0.0015 0.0012
0.0012 0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12534.89129685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.86958753
PAW double counting = 12664.25037526 -12106.06336765
entropy T*S EENTRO = 0.00011620
eigenvalues EBANDS = -1187.34561862
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -638.60881862 eV
energy without entropy = -638.60893482 energy(sigma->0) = -638.60885735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) :-0.1251743E+04 (-0.6252084E+03)
number of electron 145.0380325 magnetization 0.9189649
augmentation part -8.0105483 magnetization 10.5778572
Broyden mixing:
rms(total) = 0.63229E+01 rms(broyden)= 0.61773E+01
rms(prec ) = 0.64076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2059
1.8934 0.9438 0.9438 0.6876 0.5282 0.4204 0.3990 0.3591 0.3591 0.2680
0.2297 0.2297 0.1199 0.1398 0.1398 0.1209 0.0750 0.0677 0.0574 0.0574
0.0281 0.0281 0.0263 0.0263 0.0247 0.0223 0.0113 0.0079 0.0039 0.0025
0.0025 0.0027 0.0020 0.0020 0.0008 0.0014 0.0011 0.0002 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12534.38388628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.66314770
PAW double counting = 12668.93849031 -12110.78836243
entropy T*S EENTRO = -0.01155179
eigenvalues EBANDS = -2432.75418443
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1890.35208174 eV
energy without entropy = -1890.34052995 energy(sigma->0) = -1890.34823114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.2346262E+06 (-0.5323785E+04)
number of electron 138.8189944 magnetization 0.7400802
augmentation part -7.2942931 magnetization 6.8149987
Broyden mixing:
rms(total) = 0.58507E+01 rms(broyden)= 0.57638E+01
rms(prec ) = 0.58014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2005
1.9196 0.9207 0.9207 0.7021 0.3670 0.3670 0.4654 0.4460 0.3999 0.2774
0.2297 0.2297 0.1378 0.1378 0.1086 0.1206 0.0798 0.0691 0.0567 0.0567
0.0274 0.0274 0.0268 0.0268 0.0223 0.0232 0.0121 0.0099 0.0099 0.0085
0.0035 0.0035 0.0016 0.0019 0.0013 0.0012 0.0009 0.0003 0.0003 0.0002
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12535.12141278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.35290243
PAW double counting = 12801.77233945 -12243.54997866
entropy T*S EENTRO = -0.02113613
eigenvalues EBANDS = -237057.56377071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236516.52630069 eV
energy without entropy = -236516.50516456 energy(sigma->0) = -236516.51925531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.2126122E+06 (-0.1976000E+05)
number of electron 136.6726995 magnetization 0.7747574
augmentation part -7.5172053 magnetization 6.9365314
Broyden mixing:
rms(total) = 0.57553E+01 rms(broyden)= 0.57514E+01
rms(prec ) = 0.58375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1965
1.9183 0.9264 0.9264 0.7036 0.4865 0.3680 0.3680 0.4255 0.3995 0.2790
0.2296 0.2296 0.1285 0.1396 0.1396 0.1186 0.0690 0.0584 0.0584 0.0427
0.0427 0.0281 0.0281 0.0240 0.0240 0.0230 0.0115 0.0127 0.0089 0.0089
0.0088 0.0046 0.0046 0.0015 0.0015 0.0015 0.0014 0.0011 0.0007 0.0002
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.95799192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.07413750
PAW double counting = 12728.50006469 -12170.04249941
entropy T*S EENTRO = -0.00189483
eigenvalues EBANDS = -24433.07434187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23904.34024026 eV
energy without entropy = -23904.33834543 energy(sigma->0) = -23904.33960865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) : 0.1440046E+05 (-0.6167049E+04)
number of electron 136.1458662 magnetization 0.7664357
augmentation part -7.3068681 magnetization 5.0905085
Broyden mixing:
rms(total) = 0.10096E+02 rms(broyden)= 0.10096E+02
rms(prec ) = 0.10128E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1926
1.9172 0.9262 0.9262 0.7060 0.4827 0.4359 0.3676 0.3676 0.3971 0.2780
0.2296 0.2296 0.1467 0.1417 0.1417 0.1191 0.0689 0.0580 0.0580 0.0314
0.0314 0.0304 0.0304 0.0297 0.0297 0.0211 0.0151 0.0125 0.0092 0.0092
0.0089 0.0069 0.0048 0.0048 0.0015 0.0015 0.0017 0.0013 0.0012 0.0006
0.0002 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.00923109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.44579379
PAW double counting = 12747.72544677 -12189.45839915
entropy T*S EENTRO = 0.00061794
eigenvalues EBANDS = -10029.99994938
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9503.87674813 eV
energy without entropy = -9503.87736607 energy(sigma->0) = -9503.87695411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1240289E+06 (-0.1064773E+06)
number of electron 134.8493921 magnetization 0.7768924
augmentation part -7.1212495 magnetization 3.4243857
Broyden mixing:
rms(total) = 0.17466E+02 rms(broyden)= 0.17466E+02
rms(prec ) = 0.17474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
1.9179 0.9214 0.9214 0.7083 0.4825 0.4334 0.3658 0.3658 0.3977 0.2796
0.2300 0.2300 0.1426 0.1430 0.1430 0.1203 0.0698 0.0563 0.0563 0.0414
0.0414 0.0309 0.0309 0.0253 0.0253 0.0191 0.0105 0.0105 0.0124 0.0112
0.0112 0.0089 0.0044 0.0044 0.0026 0.0026 0.0010 0.0010 0.0013 0.0011
0.0006 0.0002 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.05158471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.18102509
PAW double counting = 12754.60368176 -12196.34353602
entropy T*S EENTRO = 0.00078777
eigenvalues EBANDS = -134058.09399632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133532.75511204 eV
energy without entropy = -133532.75589981 energy(sigma->0) = -133532.75537463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.1323334E+06 (-0.9696355E+02)
number of electron 136.1431455 magnetization 0.2415773
augmentation part -7.6700395 magnetization 5.0851089
Broyden mixing:
rms(total) = 0.29102E+01 rms(broyden)= 0.29100E+01
rms(prec ) = 0.29320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1857
1.6802 0.8763 0.8763 0.5726 0.4868 0.4868 0.4529 0.4019 0.2666 0.2666
0.1620 0.1620 0.1185 0.1185 0.1180 0.0598 0.0598 0.0416 0.0464 0.0352
0.0296 0.0296 0.0138 0.0138 0.0086 0.0102 0.0089 0.0045 0.0045 0.0033
0.0028 0.0028 0.0018 0.0011 0.0006 0.0006 0.0002 0.0002 0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12532.95973578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.82728593
PAW double counting = 12750.54627849 -12192.30624165
entropy T*S EENTRO = 0.00208639
eigenvalues EBANDS = -1723.11017320
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1199.34451111 eV
energy without entropy = -1199.34659750 energy(sigma->0) = -1199.34520658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.1248489E+06 (-0.1035473E+06)
number of electron 134.7372810 magnetization 0.2322748
augmentation part -7.2660828 magnetization 5.2763814
Broyden mixing:
rms(total) = 0.49304E+02 rms(broyden)= 0.49304E+02
rms(prec ) = 0.49312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1813
1.6801 0.8785 0.8785 0.5705 0.4847 0.4847 0.4531 0.4008 0.2680 0.2680
0.1626 0.1626 0.1181 0.1121 0.1121 0.0634 0.0634 0.0438 0.0451 0.0311
0.0311 0.0361 0.0120 0.0120 0.0114 0.0079 0.0079 0.0095 0.0057 0.0057
0.0026 0.0026 0.0022 0.0014 0.0014 0.0004 0.0004 0.0003 0.0003 0.0005
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12528.83401492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.24299396
PAW double counting = 12610.90045711 -12052.74217556
entropy T*S EENTRO = 0.00589618
eigenvalues EBANDS = -126577.63249772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126048.23476830 eV
energy without entropy = -126048.24066447 energy(sigma->0) = -126048.23673369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.8512521E+05 (-0.2144352E+03)
number of electron 135.8456829 magnetization 0.1887548
augmentation part -7.7520654 magnetization 3.5424373
Broyden mixing:
rms(total) = 0.96997E+01 rms(broyden)= 0.96996E+01
rms(prec ) = 0.97291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1781
1.6945 0.8862 0.8862 0.5646 0.4826 0.4826 0.4509 0.4005 0.2658 0.2658
0.1634 0.1634 0.1199 0.1103 0.1103 0.0610 0.0610 0.0439 0.0439 0.0349
0.0349 0.0299 0.0299 0.0208 0.0106 0.0092 0.0092 0.0097 0.0097 0.0059
0.0059 0.0038 0.0023 0.0016 0.0016 0.0005 0.0005 0.0012 0.0008 0.0001
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12529.04190355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.99819385
PAW double counting = 12605.65682438 -12048.08019658
entropy T*S EENTRO = -0.03357315
eigenvalues EBANDS = -41449.83768086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40923.02416302 eV
energy without entropy = -40922.99058988 energy(sigma->0) = -40923.01297197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.9848811E+05 (-0.7467591E+05)
number of electron 133.5898633 magnetization 0.2060356
augmentation part -7.4015947 magnetization 4.6631683
Broyden mixing:
rms(total) = 0.32717E+02 rms(broyden)= 0.32717E+02
rms(prec ) = 0.32745E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1744
1.6982 0.8908 0.8908 0.5667 0.4822 0.4822 0.4498 0.3990 0.2646 0.2646
0.1658 0.1658 0.1209 0.1103 0.1103 0.0587 0.0587 0.0469 0.0469 0.0300
0.0300 0.0339 0.0339 0.0216 0.0103 0.0110 0.0110 0.0096 0.0096 0.0051
0.0051 0.0043 0.0020 0.0022 0.0022 0.0005 0.0005 0.0016 0.0001 0.0002
0.0003 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12528.32254917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60664264
PAW double counting = 12582.95539342 -12024.61371260
entropy T*S EENTRO = 0.01552089
eigenvalues EBANDS = -139940.86930915
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139411.13073868 eV
energy without entropy = -139411.14625957 energy(sigma->0) = -139411.13591231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.1356132E+06 (-0.6890402E+03)
number of electron 135.0402163 magnetization 0.1499758
augmentation part -8.0042857 magnetization 5.1259695
Broyden mixing:
rms(total) = 0.12767E+02 rms(broyden)= 0.12767E+02
rms(prec ) = 0.12781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1711
1.7020 0.8897 0.8897 0.5706 0.4805 0.4805 0.4491 0.3990 0.2641 0.2641
0.1686 0.1686 0.1220 0.1072 0.1072 0.0407 0.0582 0.0582 0.0486 0.0486
0.0364 0.0364 0.0275 0.0138 0.0138 0.0146 0.0146 0.0108 0.0108 0.0070
0.0066 0.0066 0.0037 0.0024 0.0007 0.0006 0.0017 0.0002 0.0013 0.0002
0.0002 0.0010 0.0010 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12528.34995604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.39410234
PAW double counting = 12590.75336987 -12032.41198745
entropy T*S EENTRO = -0.01225125
eigenvalues EBANDS = -4324.80787143
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3797.91223807 eV
energy without entropy = -3797.89998682 energy(sigma->0) = -3797.90815432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.8561250E+05 (-0.2555746E+05)
number of electron 136.1855107 magnetization -0.1480865
augmentation part -7.8994421 magnetization 5.5840973
Broyden mixing:
rms(total) = 0.29027E+02 rms(broyden)= 0.29027E+02
rms(prec ) = 0.29035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1493
1.7865 1.0063 0.6334 0.4155 0.4155 0.3068 0.3068 0.1674 0.1291 0.1291
0.0807 0.0807 0.0905 0.0905 0.0558 0.0558 0.0338 0.0338 0.0325 0.0205
0.0205 0.0168 0.0112 0.0102 0.0102 0.0060 0.0060 0.0037 0.0037 0.0023
0.0023 0.0017 0.0006 0.0006 0.0004 0.0010 0.0007 0.0006 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12528.41278349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.61700173
PAW double counting = 12581.74219137 -12023.40750200
entropy T*S EENTRO = -0.00510780
eigenvalues EBANDS = -89939.02133509
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89410.41097817 eV
energy without entropy = -89410.40587037 energy(sigma->0) = -89410.40927557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2862
total energy-change (2. order) :-0.4259329E+07 (-0.5851613E+06)
number of electron 138.1680280 magnetization -0.1858264
augmentation part -7.2500346 magnetization 14.0479042
Broyden mixing:
rms(total) = 0.90699E+02 rms(broyden)= 0.90677E+02
rms(prec ) = 0.90962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1460
1.7993 1.0079 0.6325 0.4152 0.4152 0.3073 0.3073 0.1662 0.1260 0.1260
0.0825 0.0825 0.0893 0.0893 0.0580 0.0580 0.0343 0.0343 0.0328 0.0206
0.0206 0.0166 0.0112 0.0104 0.0104 0.0071 0.0071 0.0034 0.0033 0.0024
0.0022 0.0015 0.0018 0.0010 0.0007 0.0007 0.0006 0.0004 0.0002 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12526.44848907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.08522719
PAW double counting = 12446.54427729 -11886.57542482
entropy T*S EENTRO = -0.00781507
eigenvalues EBANDS = -4349272.69202868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4348738.95414697 eV
energy without entropy = -4348738.94633189 energy(sigma->0) = -4348738.95154194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.3776780E+07 (-0.5723386E+06)
number of electron 143.9982461 magnetization -0.0909208
augmentation part -9.0191306 magnetization 9.0308596
Broyden mixing:
rms(total) = 0.22367E+02 rms(broyden)= 0.22311E+02
rms(prec ) = 0.22320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1432
1.8009 1.0084 0.6323 0.4154 0.4154 0.3074 0.3074 0.1668 0.1260 0.1260
0.0895 0.0895 0.0899 0.0899 0.0564 0.0564 0.0353 0.0353 0.0329 0.0236
0.0236 0.0143 0.0143 0.0109 0.0093 0.0078 0.0058 0.0058 0.0042 0.0035
0.0025 0.0022 0.0015 0.0015 0.0006 0.0005 0.0004 0.0007 0.0007 0.0007
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12527.66016343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.01752644
PAW double counting = 12428.80035019 -11873.96178501
entropy T*S EENTRO = -0.01467379
eigenvalues EBANDS = -572494.14909430
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -571958.69233220 eV
energy without entropy = -571958.67765841 energy(sigma->0) = -571958.68744094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2343
total energy-change (2. order) : 0.5123912E+06 (-0.3287910E+05)
number of electron 139.3908925 magnetization -0.1150941
augmentation part -8.3383182 magnetization 7.8352810
Broyden mixing:
rms(total) = 0.35591E+02 rms(broyden)= 0.35589E+02
rms(prec ) = 0.35599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1406
1.8000 1.0102 0.6335 0.4155 0.4155 0.3071 0.3071 0.1666 0.1211 0.1211
0.0935 0.0935 0.0868 0.0868 0.0606 0.0606 0.0355 0.0355 0.0328 0.0253
0.0253 0.0191 0.0118 0.0152 0.0116 0.0116 0.0104 0.0104 0.0037 0.0031
0.0021 0.0021 0.0025 0.0022 0.0014 0.0004 0.0004 0.0004 0.0011 0.0006
0.0006 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12530.13114887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.13452651
PAW double counting = 12487.64532581 -11929.32500358
entropy T*S EENTRO = -0.00985946
eigenvalues EBANDS = -60108.87358284
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59567.51823488 eV
energy without entropy = -59567.50837542 energy(sigma->0) = -59567.51494839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.1042068E+06 (-0.1099391E+06)
number of electron 136.8791665 magnetization -0.0986303
augmentation part -7.8077964 magnetization 13.4208745
Broyden mixing:
rms(total) = 0.29976E+02 rms(broyden)= 0.29976E+02
rms(prec ) = 0.30031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1376
1.8012 1.0092 0.6353 0.4156 0.4156 0.3097 0.3097 0.1647 0.1187 0.1187
0.0933 0.0933 0.0853 0.0853 0.0642 0.0642 0.0340 0.0340 0.0331 0.0227
0.0227 0.0180 0.0180 0.0138 0.0138 0.0119 0.0104 0.0104 0.0043 0.0043
0.0036 0.0028 0.0025 0.0025 0.0022 0.0010 0.0014 0.0004 0.0003 0.0008
0.0008 0.0007 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12529.38793844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.27422383
PAW double counting = 12491.01301726 -11932.73120716
entropy T*S EENTRO = 0.00656688
eigenvalues EBANDS = -164308.30386808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163774.36709280 eV
energy without entropy = -163774.37365968 energy(sigma->0) = -163774.36928176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.1483094E+07 (-0.1332859E+07)
number of electron 136.6922638 magnetization -0.1640615
augmentation part -7.6727222 magnetization 15.2512701
Broyden mixing:
rms(total) = 0.35410E+02 rms(broyden)= 0.35410E+02
rms(prec ) = 0.35474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1006
1.3545 0.6429 0.4077 0.4077 0.2467 0.1258 0.1258 0.1053 0.1053 0.0980
0.0507 0.0457 0.0457 0.0408 0.0408 0.0235 0.0231 0.0231 0.0126 0.0126
0.0109 0.0119 0.0119 0.0091 0.0091 0.0064 0.0064 0.0024 0.0034 0.0024
0.0024 0.0024 0.0022 0.0012 0.0002 0.0002 0.0006 0.0004 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12531.02070871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.04853794
PAW double counting = 12479.06131224 -11920.73007012
entropy T*S EENTRO = 0.02168839
eigenvalues EBANDS = -1647396.54344796
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1646867.94920353 eV
energy without entropy = -1646867.97089193 energy(sigma->0) = -1646867.95643300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) : 0.1119523E+07 (-0.3164331E+06)
number of electron 136.1828777 magnetization -0.3057250
augmentation part -7.6181222 magnetization 19.7470107
Broyden mixing:
rms(total) = 0.97088E+02 rms(broyden)= 0.97088E+02
rms(prec ) = 0.97127E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0983
1.3539 0.6420 0.4079 0.4079 0.2458 0.1234 0.1234 0.1027 0.1027 0.0979
0.0495 0.0495 0.0509 0.0402 0.0402 0.0260 0.0219 0.0219 0.0159 0.0159
0.0151 0.0151 0.0095 0.0095 0.0092 0.0068 0.0068 0.0024 0.0035 0.0028
0.0028 0.0024 0.0022 0.0015 0.0003 0.0004 0.0004 0.0007 0.0004 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12532.82387671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.25789985
PAW double counting = 12492.62631809 -11934.33524031
entropy T*S EENTRO = -0.03133668
eigenvalues EBANDS = -527871.66794017
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527345.17941507 eV
energy without entropy = -527345.14807839 energy(sigma->0) = -527345.16896951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.9472406E+06 (-0.1305212E+07)
number of electron 140.9442418 magnetization -0.2964175
augmentation part -8.3340906 magnetization 19.8354857
Broyden mixing:
rms(total) = 0.77082E+02 rms(broyden)= 0.77082E+02
rms(prec ) = 0.77111E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0962
1.3539 0.6419 0.4080 0.4080 0.2463 0.1270 0.1270 0.0987 0.0987 0.1020
0.0510 0.0396 0.0396 0.0362 0.0362 0.0228 0.0228 0.0256 0.0224 0.0224
0.0162 0.0162 0.0125 0.0125 0.0107 0.0069 0.0069 0.0068 0.0050 0.0027
0.0020 0.0020 0.0024 0.0022 0.0017 0.0017 0.0004 0.0002 0.0002 0.0002
0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12534.62050383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.90166098
PAW double counting = 12428.00359983 -11869.58449236
entropy T*S EENTRO = 0.02440120
eigenvalues EBANDS = -1475110.04711866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1474585.81521423 eV
energy without entropy = -1474585.83961543 energy(sigma->0) = -1474585.82334796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2610
total energy-change (2. order) :-0.1173955E+06 (-0.1457497E+07)
number of electron 137.4614856 magnetization -0.4991398
augmentation part -7.7474561 magnetization 22.0857003
Broyden mixing:
rms(total) = 0.13603E+03 rms(broyden)= 0.13603E+03
rms(prec ) = 0.13607E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0948
1.3532 0.6417 0.4071 0.4071 0.2468 0.1351 0.1351 0.1050 0.1050 0.0922
0.0578 0.0497 0.0357 0.0357 0.0283 0.0283 0.0282 0.0282 0.0189 0.0214
0.0163 0.0144 0.0144 0.0118 0.0114 0.0075 0.0066 0.0056 0.0056 0.0038
0.0038 0.0027 0.0025 0.0025 0.0020 0.0005 0.0005 0.0013 0.0008 0.0007
0.0004 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12535.33136196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.73837686
PAW double counting = 12432.69310910 -11874.32972699
entropy T*S EENTRO = -0.02202293
eigenvalues EBANDS = -1592511.92394908
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1591981.34176816 eV
energy without entropy = -1591981.31974522 energy(sigma->0) = -1591981.33442718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) :-0.1583673E+07 (-0.1199723E+07)
number of electron 138.0610919 magnetization -0.5029861
augmentation part -7.4140627 magnetization 13.1218717
Broyden mixing:
rms(total) = 0.98142E+02 rms(broyden)= 0.98142E+02
rms(prec ) = 0.98196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0936
1.3543 0.6413 0.4075 0.4075 0.2451 0.1430 0.1430 0.1105 0.1105 0.0916
0.0561 0.0489 0.0405 0.0346 0.0346 0.0310 0.0310 0.0209 0.0209 0.0246
0.0151 0.0142 0.0142 0.0120 0.0103 0.0075 0.0075 0.0073 0.0065 0.0065
0.0033 0.0037 0.0017 0.0024 0.0024 0.0024 0.0021 0.0003 0.0008 0.0006
0.0006 0.0004 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.76196725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.19354852
PAW double counting = 12365.77979135 -11807.38600378
entropy T*S EENTRO = 0.00442985
eigenvalues EBANDS = -3176181.11895267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3175654.36569045 eV
energy without entropy = -3175654.37012030 energy(sigma->0) = -3175654.36716707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) : 0.1418154E+07 (-0.5158048E+06)
number of electron 139.2151581 magnetization -0.6402455
augmentation part -7.2091854 magnetization 10.2063663
Broyden mixing:
rms(total) = 0.93178E+02 rms(broyden)= 0.93178E+02
rms(prec ) = 0.93224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0668
1.0591 0.3759 0.2112 0.1780 0.1780 0.1045 0.1045 0.0564 0.0564 0.0527
0.0375 0.0375 0.0292 0.0292 0.0214 0.0145 0.0145 0.0140 0.0140 0.0105
0.0105 0.0095 0.0098 0.0098 0.0082 0.0082 0.0031 0.0028 0.0024 0.0021
0.0015 0.0015 0.0007 0.0007 0.0003 0.0001 0.0006 0.0004 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.82822053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.30074257
PAW double counting = 12364.14369866 -11805.74980156
entropy T*S EENTRO = 0.00265707
eigenvalues EBANDS = -1758027.91801910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1757500.33986747 eV
energy without entropy = -1757500.34252454 energy(sigma->0) = -1757500.34075316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.1339024E+07 (-0.8793129E+06)
number of electron 138.5636837 magnetization -0.6770289
augmentation part -7.3183518 magnetization 15.4463361
Broyden mixing:
rms(total) = 0.11806E+03 rms(broyden)= 0.11806E+03
rms(prec ) = 0.11811E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0656
1.0592 0.3794 0.2112 0.1789 0.1789 0.1068 0.1068 0.0567 0.0567 0.0515
0.0375 0.0375 0.0302 0.0302 0.0215 0.0166 0.0166 0.0121 0.0121 0.0120
0.0120 0.0082 0.0082 0.0097 0.0077 0.0077 0.0033 0.0033 0.0032 0.0019
0.0023 0.0023 0.0013 0.0013 0.0017 0.0003 0.0006 0.0004 0.0002 0.0002
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12532.25865193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.59723566
PAW double counting = 12319.49517313 -11761.31316648
entropy T*S EENTRO = 0.01258721
eigenvalues EBANDS = -3097055.25279345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3096524.60352661 eV
energy without entropy = -3096524.61611382 energy(sigma->0) = -3096524.60772235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2469
total energy-change (2. order) :-0.2209208E+09 (-0.1196016E+09)
number of electron 137.7353884 magnetization -0.6871170
augmentation part -6.9319993 magnetization 30.9140608
Broyden mixing:
rms(total) = 0.13917E+03 rms(broyden)= 0.13915E+03
rms(prec ) = 0.13945E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0643
1.0590 0.3806 0.2113 0.1792 0.1792 0.1121 0.1121 0.0608 0.0482 0.0446
0.0385 0.0385 0.0314 0.0314 0.0215 0.0184 0.0184 0.0118 0.0118 0.0119
0.0119 0.0098 0.0087 0.0077 0.0073 0.0073 0.0045 0.0045 0.0029 0.0026
0.0026 0.0019 0.0019 0.0013 0.0013 0.0016 0.0006 0.0002 0.0002 0.0002
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.62031896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.23130970
PAW double counting = 12319.71952294 -11761.41972788
entropy T*S EENTRO = -0.01853225
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 : 3111
total energy-change (2. order) : 0.2207400E+09 (-0.2548372E+07)
number of electron 139.6642931 magnetization -0.7259590
augmentation part -7.0351698 magnetization 22.5471649
Broyden mixing:
rms(total) = 0.17522E+03 rms(broyden)= 0.17520E+03
rms(prec ) = 0.17532E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0630
1.0513 0.3816 0.2099 0.1764 0.1764 0.1146 0.1146 0.0820 0.0439 0.0439
0.0383 0.0383 0.0234 0.0234 0.0238 0.0238 0.0186 0.0128 0.0128 0.0121
0.0121 0.0109 0.0077 0.0077 0.0069 0.0069 0.0059 0.0059 0.0034 0.0034
0.0018 0.0027 0.0025 0.0025 0.0010 0.0010 0.0005 0.0010 0.0001 0.0001
0.0003 0.0004 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8977.22277287
-Hartree energ DENC = -12533.52692642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.92998063
PAW double counting = 12290.29753119 -11732.02863619
entropy T*S EENTRO = -0.02108665
eigenvalues EBANDS = -3277885.29222123
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3277348.19075936 eV
energy without entropy = -3277348.16967271 energy(sigma->0) = -3277348.18373048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
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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 ### ### ### |
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| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 18 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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