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 07:52:25
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 0.925 0.528 0.107- 19 2.31 14 2.39 3 2.43
2 0.858 0.234 0.429- 4 2.34 13 2.38 20 2.42
3 0.134 0.450 0.198- 8 2.31 17 2.34 7 2.38 1 2.43
4 0.100 0.286 0.336- 18 2.28 2 2.34 7 2.35 8 2.56
5 0.820 0.334 0.027- 14 2.34 23 2.35 7 2.36 10 2.38
6 0.959 0.423 0.519- 8 2.33 13 2.37 11 2.40 24 2.40 9 2.61
7 0.085 0.335 0.138- 21 2.34 4 2.35 5 2.36 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.36 4 2.56
9 0.834 0.546 0.519- 11 2.37 27 2.38 6 2.61
10 0.774 0.245 0.882- 28 2.38 5 2.38 12 2.40 31 2.46
11 0.060 0.512 0.654- 16 2.35 9 2.37 6 2.40 25 2.41
12 0.021 0.207 0.765- 26 2.35 10 2.40 15 2.51
13 0.903 0.312 0.595- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.444 0.953- 16 2.33 5 2.34 32 2.36 1 2.39
15 0.142 0.324 0.737- 29 2.33 16 2.38 13 2.40 12 2.51 26 2.52
16 0.100 0.436 0.818- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.416 0.468 0.121- 19 2.28 30 2.33 3 2.34 23 2.58
18 0.372 0.286 0.423- 4 2.28 29 2.32 20 2.34
19 0.687 0.479 0.205- 17 2.28 1 2.31 24 2.34
20 0.647 0.313 0.342- 23 2.34 18 2.34 2 2.42 24 2.44
21 0.332 0.322 0.014- 7 2.34 26 2.36 30 2.38 23 2.38
22 0.435 0.436 0.520- 8 2.36 24 2.37 27 2.43 29 2.44 25 2.50
23 0.568 0.352 0.146- 20 2.34 5 2.35 21 2.38 17 2.58
24 0.694 0.431 0.402- 19 2.34 22 2.37 6 2.40 20 2.44
25 0.312 0.553 0.544- 35 1.71 11 2.41 22 2.50 27 2.54
26 0.280 0.234 0.870- 12 2.35 21 2.36 28 2.40 15 2.52
27 0.594 0.517 0.647- 35 1.68 32 2.37 9 2.38 22 2.43 25 2.54
28 0.540 0.210 0.753- 10 2.38 26 2.40 31 2.54
29 0.401 0.327 0.623- 18 2.32 15 2.33 31 2.37 22 2.44
30 0.369 0.430 0.920- 32 2.33 17 2.33 16 2.34 21 2.38
31 0.671 0.328 0.730- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.54
32 0.630 0.439 0.812- 30 2.33 14 2.36 27 2.37 31 2.38
33 0.645 0.687 0.630-
34 0.637 0.695 0.560-
35 0.445 0.580 0.661- 27 1.68 25 1.71
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)
0.924912240 0.528236920 0.107429960
0.857971010 0.234415170 0.429466280
0.133538720 0.449807450 0.197600650
0.100154830 0.285863610 0.336316170
0.820360910 0.333956970 0.026946570
0.959301000 0.422736980 0.519426580
0.084569010 0.334645100 0.138468560
0.199485090 0.406843110 0.390181580
0.834004170 0.546146300 0.518520790
0.774166800 0.244921670 0.882217060
0.059742310 0.511649870 0.653549440
0.021315340 0.206698800 0.765171900
0.902731350 0.312036020 0.595201870
0.864916760 0.444369090 0.953180250
0.142343060 0.324280240 0.736662750
0.099760520 0.435626610 0.817992710
0.415955280 0.468068560 0.121445970
0.371993770 0.285668680 0.422671600
0.687289240 0.479133120 0.204529900
0.647350280 0.312636090 0.342131550
0.332295820 0.321932180 0.014003310
0.434554050 0.436000610 0.520077960
0.568301430 0.351973300 0.146269980
0.694463470 0.430732030 0.401807860
0.311701970 0.552958500 0.543619310
0.280257410 0.234181900 0.870160050
0.593827560 0.516934890 0.647282290
0.539642300 0.210399490 0.753206190
0.400931810 0.326536000 0.622802980
0.368784250 0.430278390 0.920207220
0.670970460 0.328154150 0.729876460
0.630309140 0.438989390 0.812463870
0.645339530 0.687244190 0.630154460
0.637072660 0.694977500 0.560331980
0.445146800 0.579639250 0.660516120
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)
0.92491224 0.52823692 0.10742996
0.85797101 0.23441517 0.42946628
0.13353872 0.44980745 0.19760065
0.10015483 0.28586361 0.33631617
0.82036091 0.33395697 0.02694657
0.95930100 0.42273698 0.51942658
0.08456901 0.33464510 0.13846856
0.19948509 0.40684311 0.39018158
0.83400417 0.54614630 0.51852079
0.77416680 0.24492167 0.88221706
0.05974231 0.51164987 0.65354944
0.02131534 0.20669880 0.76517190
0.90273135 0.31203602 0.59520187
0.86491676 0.44436909 0.95318025
0.14234306 0.32428024 0.73666275
0.09976052 0.43562661 0.81799271
0.41595528 0.46806856 0.12144597
0.37199377 0.28566868 0.42267160
0.68728924 0.47913312 0.20452990
0.64735028 0.31263609 0.34213155
0.33229582 0.32193218 0.01400331
0.43455405 0.43600061 0.52007796
0.56830143 0.35197330 0.14626998
0.69446347 0.43073203 0.40180786
0.31170197 0.55295850 0.54361931
0.28025741 0.23418190 0.87016005
0.59382756 0.51693489 0.64728229
0.53964230 0.21039949 0.75320619
0.40093181 0.32653600 0.62280298
0.36878425 0.43027839 0.92020722
0.67097046 0.32815415 0.72987646
0.63030914 0.43898939 0.81246387
0.64533953 0.68724419 0.63015446
0.63707266 0.69497750 0.56033198
0.44514680 0.57963925 0.66051612
position of ions in cartesian coordinates (Angst):
7.08769499 10.38677538 1.16424641
6.57471765 4.60932893 4.65423774
1.02332057 8.84460887 2.14144962
0.76749648 5.62096475 3.64474578
6.28650769 6.56662930 0.29202699
7.35121949 8.31231951 5.62916090
0.64806078 6.58016007 1.50061979
1.52867419 7.99979676 4.22849923
6.39105736 10.73892931 5.61934462
5.93251761 4.81591929 9.56081566
0.45781130 10.06062256 7.08268520
0.16334158 4.06433917 8.29236682
6.91772061 6.13559546 6.45035742
6.62794362 8.73767385 10.32986220
1.09078910 6.37635479 7.98340575
0.76447484 8.56576960 8.86479968
3.18750691 9.20367890 1.31614155
2.85062546 5.61713182 4.58060202
5.26676618 9.42124245 2.21654370
4.96070993 6.14739470 3.70776856
2.54641610 6.33018465 0.15175751
3.33003114 8.57312359 5.63622007
4.35495069 6.92088620 1.58516580
5.32174302 8.46952698 4.35449625
2.38860337 10.87287828 5.89134380
2.14764056 4.60474212 9.43015070
4.55055998 10.16454244 7.01476647
4.13533291 4.13710621 8.16269131
3.07238055 6.42071002 6.74947782
2.82603059 8.46060701 9.97252490
5.14171373 6.45252787 7.90986096
4.83012197 8.63189227 8.80488220
4.94530135 13.51335123 6.82914772
4.88195150 13.66541208 6.07246335
3.41120444 11.39750454 7.15818493
--------------------------------------------------------------------------------------------------------
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 254496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. 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 1357
Maximum index for augmentation-charges 1466 (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) : 0.6003202E+03 (-0.3892056E+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 = 9069.71279772
-Hartree energ DENC = -12349.93781038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00446808
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01155426
eigenvalues EBANDS = -196.89687169
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.32016151 eV
energy without entropy = 600.33171577 energy(sigma->0) = 600.32401293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6893721E+03 (-0.6546969E+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 = 9069.71279772
-Hartree energ DENC = -12349.93781038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00446808
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01495374
eigenvalues EBANDS = -886.26556891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05193519 eV
energy without entropy = -89.03698145 energy(sigma->0) = -89.04695061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7370165E+02 (-0.7198049E+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 = 9069.71279772
-Hartree energ DENC = -12349.93781038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00446808
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01936745
eigenvalues EBANDS = -959.96280048
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.75358047 eV
energy without entropy = -162.73421302 energy(sigma->0) = -162.74712466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.2917802E+01 (-0.2896759E+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 = 9069.71279772
-Hartree energ DENC = -12349.93781038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00446808
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02168248
eigenvalues EBANDS = -962.87828758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.67138260 eV
energy without entropy = -165.64970012 energy(sigma->0) = -165.66415511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1455332E+00 (-0.1454319E+00)
number of electron 136.0000008 magnetization 30.3148405
augmentation part -6.9893734 magnetization 26.9607597
Broyden mixing:
rms(total) = 0.25355E+01 rms(broyden)= 0.25353E+01
rms(prec ) = 0.26707E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12349.93781038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00446808
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02161355
eigenvalues EBANDS = -963.02388966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.81691575 eV
energy without entropy = -165.79530220 energy(sigma->0) = -165.80971124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) :-0.1504293E+05 (-0.1445919E+05)
number of electron 135.9999982 magnetization 30.2332722
augmentation part -6.7366725 magnetization 14.6520584
Broyden mixing:
rms(total) = 0.10719E+02 rms(broyden)= 0.10552E+02
rms(prec ) = 0.11143E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0206
0.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12455.95354390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.01651914
PAW double counting = 6211.83224513 -5652.60939340
entropy T*S EENTRO = -0.01368805
eigenvalues EBANDS = -15915.78280380
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15208.74311775 eV
energy without entropy = -15208.72942970 energy(sigma->0) = -15208.73855507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1509907E+05 (-0.7465179E+03)
number of electron 136.0000016 magnetization 28.4988709
augmentation part -6.8552768 magnetization 18.8001971
Broyden mixing:
rms(total) = 0.30403E+01 rms(broyden)= 0.26341E+01
rms(prec ) = 0.26596E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2022
0.3627 0.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12450.86564380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.75745910
PAW double counting = 6417.60468120 -5857.21472796
entropy T*S EENTRO = -0.00279680
eigenvalues EBANDS = -832.23612412
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.67148516 eV
energy without entropy = -109.66868837 energy(sigma->0) = -109.67055290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.2830644E+02 (-0.1813147E+02)
number of electron 136.0000011 magnetization 23.3456731
augmentation part -7.0255787 magnetization 19.6057908
Broyden mixing:
rms(total) = 0.15546E+01 rms(broyden)= 0.15254E+01
rms(prec ) = 0.15624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
1.2630 0.0398 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12472.45086624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.26232214
PAW double counting = 8747.05541674 -8186.76515657
entropy T*S EENTRO = -0.00430813
eigenvalues EBANDS = -831.35127348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.97792441 eV
energy without entropy = -137.97361628 energy(sigma->0) = -137.97648837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2730
total energy-change (2. order) :-0.7641033E+02 (-0.5482691E+02)
number of electron 136.0000013 magnetization 23.2926641
augmentation part -6.9420590 magnetization 17.9315384
Broyden mixing:
rms(total) = 0.49284E+01 rms(broyden)= 0.48615E+01
rms(prec ) = 0.51787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4256
1.2652 0.3586 0.0405 0.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12528.66243313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.26818936
PAW double counting = 13172.53961314 -12607.45647914
entropy T*S EENTRO = -0.01277073
eigenvalues EBANDS = -859.32858531
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.38825912 eV
energy without entropy = -214.37548839 energy(sigma->0) = -214.38400221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.7583584E+02 (-0.2467331E+03)
number of electron 136.0000010 magnetization 19.4742497
augmentation part -6.9743432 magnetization 16.9861384
Broyden mixing:
rms(total) = 0.12206E+01 rms(broyden)= 0.10371E+01
rms(prec ) = 0.10584E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5748
1.7589 0.5839 0.4649 0.0398 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12528.02227085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.16186393
PAW double counting = 13157.76897540 -12598.34395448
entropy T*S EENTRO = -0.02112280
eigenvalues EBANDS = -779.57276913
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.55242039 eV
energy without entropy = -138.53129759 energy(sigma->0) = -138.54537946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.1386664E+02 (-0.3532461E+02)
number of electron 136.0000002 magnetization 18.6034078
augmentation part -6.9813084 magnetization 16.2030005
Broyden mixing:
rms(total) = 0.11600E+01 rms(broyden)= 0.11509E+01
rms(prec ) = 0.12015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5755
1.8385 0.5901 0.5901 0.3677 0.0398 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12561.94873512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.82775983
PAW double counting = 14743.30588422 -14200.03470844
entropy T*S EENTRO = -0.02411256
eigenvalues EBANDS = -742.69021696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.41906326 eV
energy without entropy = -152.39495071 energy(sigma->0) = -152.41102574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) : 0.5060160E+01 (-0.9860962E+01)
number of electron 136.0000013 magnetization 15.9056207
augmentation part -6.9858253 magnetization 13.6414802
Broyden mixing:
rms(total) = 0.78792E+00 rms(broyden)= 0.78757E+00
rms(prec ) = 0.80807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6056
1.9801 0.8879 0.6233 0.4198 0.2615 0.0398 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12567.10027172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.60309751
PAW double counting = 14757.72660870 -14200.18380340
entropy T*S EENTRO = -0.02638716
eigenvalues EBANDS = -745.97253747
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.35890314 eV
energy without entropy = -147.33251598 energy(sigma->0) = -147.35010742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.1720028E+01 (-0.3043173E+03)
number of electron 136.0000007 magnetization 15.0942105
augmentation part -7.0160322 magnetization 12.1937455
Broyden mixing:
rms(total) = 0.94827E+00 rms(broyden)= 0.94773E+00
rms(prec ) = 0.99644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5576
1.9617 0.8815 0.6570 0.4149 0.3237 0.0398 0.1555 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12580.96718773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.53806437
PAW double counting = 14403.20336487 -13843.33782181
entropy T*S EENTRO = 0.02121218
eigenvalues EBANDS = -730.82096341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.63887484 eV
energy without entropy = -145.66008703 energy(sigma->0) = -145.64594557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.7189158E+01 (-0.8781678E+01)
number of electron 136.0000010 magnetization 9.3996786
augmentation part -6.9562052 magnetization 7.9435572
Broyden mixing:
rms(total) = 0.64027E+00 rms(broyden)= 0.63988E+00
rms(prec ) = 0.65843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
2.0386 1.8457 0.9690 0.4865 0.4865 0.2740 0.0398 0.1808 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12587.77549729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.56039715
PAW double counting = 14392.08336122 -13834.30459962
entropy T*S EENTRO = -0.01842665
eigenvalues EBANDS = -728.05305916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.82803324 eV
energy without entropy = -152.80960659 energy(sigma->0) = -152.82189102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) :-0.6814130E+01 (-0.9973279E+00)
number of electron 136.0000012 magnetization 5.5572390
augmentation part -6.9093925 magnetization 5.0649395
Broyden mixing:
rms(total) = 0.49640E+00 rms(broyden)= 0.49632E+00
rms(prec ) = 0.52559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8230
3.1709 1.9243 0.9885 0.5930 0.5930 0.4273 0.2762 0.0398 0.1903 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12613.24328716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.23524985
PAW double counting = 13707.82529224 -13150.29596506
entropy T*S EENTRO = -0.00137706
eigenvalues EBANDS = -705.49216192
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.64216340 eV
energy without entropy = -159.64078634 energy(sigma->0) = -159.64170438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.5745151E+01 (-0.3958237E+00)
number of electron 136.0000012 magnetization 3.1655626
augmentation part -6.8792174 magnetization 3.1335596
Broyden mixing:
rms(total) = 0.39458E+00 rms(broyden)= 0.39457E+00
rms(prec ) = 0.42888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0080
5.0024 2.0055 1.0090 0.8645 0.6170 0.6170 0.4410 0.2772 0.0398 0.1884
0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12622.59295618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.12776485
PAW double counting = 13421.86804724 -12863.29263552
entropy T*S EENTRO = 0.01228572
eigenvalues EBANDS = -700.05487639
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.38731457 eV
energy without entropy = -165.39960029 energy(sigma->0) = -165.39140981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.3884318E+01 (-0.2819518E+00)
number of electron 136.0000012 magnetization 1.8074218
augmentation part -6.8723883 magnetization 1.8774008
Broyden mixing:
rms(total) = 0.33275E+00 rms(broyden)= 0.33275E+00
rms(prec ) = 0.36816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
5.9153 2.2264 1.2127 1.2127 0.7056 0.7056 0.5495 0.4424 0.2763 0.0398
0.1886 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12621.09938705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.60531813
PAW double counting = 13212.17740680 -12653.50689372
entropy T*S EENTRO = 0.02993648
eigenvalues EBANDS = -703.06796212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.27163234 eV
energy without entropy = -169.30156882 energy(sigma->0) = -169.28161116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.3322739E+01 (-0.2334102E+00)
number of electron 136.0000011 magnetization 1.2803024
augmentation part -6.8846927 magnetization 1.2573507
Broyden mixing:
rms(total) = 0.25771E+00 rms(broyden)= 0.25770E+00
rms(prec ) = 0.29297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
6.3428 2.3174 1.3391 1.3391 0.7382 0.7382 0.5771 0.5771 0.4405 0.2764
0.1886 0.0398 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12607.31989580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.84913033
PAW double counting = 12968.66871157 -12410.05741835
entropy T*S EENTRO = 0.02723751
eigenvalues EBANDS = -717.86446142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.59437140 eV
energy without entropy = -172.62160891 energy(sigma->0) = -172.60345057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4042659E+00 (-0.1344595E+00)
number of electron 136.0000012 magnetization 0.9867255
augmentation part -6.8912326 magnetization 0.9576737
Broyden mixing:
rms(total) = 0.24176E+00 rms(broyden)= 0.24172E+00
rms(prec ) = 0.27305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
6.6258 2.4165 1.6254 1.6254 0.7973 0.7370 0.7370 0.5695 0.4437 0.4646
0.2764 0.0398 0.0266 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12599.12709791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.54617679
PAW double counting = 12853.05409957 -12294.38703108
entropy T*S EENTRO = 0.02633165
eigenvalues EBANDS = -725.01081638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19010552 eV
energy without entropy = -172.21643718 energy(sigma->0) = -172.19888274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1345395E+01 (-0.5465845E-01)
number of electron 136.0000012 magnetization 0.7004393
augmentation part -6.8902861 magnetization 0.6770387
Broyden mixing:
rms(total) = 0.18334E+00 rms(broyden)= 0.18332E+00
rms(prec ) = 0.21599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
6.9460 2.5997 1.8135 1.8135 1.0656 0.7566 0.7566 0.5791 0.5791 0.0398
0.0266 0.1886 0.2764 0.4391 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12589.28711967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.15124828
PAW double counting = 12804.77314424 -12246.28739509
entropy T*S EENTRO = 0.02627856
eigenvalues EBANDS = -735.40974577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.53550059 eV
energy without entropy = -173.56177915 energy(sigma->0) = -173.54426011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.1350979E+01 (-0.2522014E+00)
number of electron 136.0000012 magnetization 0.6252019
augmentation part -6.8969966 magnetization 0.6086060
Broyden mixing:
rms(total) = 0.21461E+00 rms(broyden)= 0.21454E+00
rms(prec ) = 0.23629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
6.9474 2.6008 2.0696 1.4463 1.1407 0.8781 0.8781 0.6056 0.6056 0.5421
0.4417 0.0398 0.0266 0.1886 0.2764 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12580.13342165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.48931797
PAW double counting = 12818.95548180 -12260.60667697
entropy T*S EENTRO = 0.02586794
eigenvalues EBANDS = -742.73703969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.18452114 eV
energy without entropy = -172.21038908 energy(sigma->0) = -172.19314379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.1000249E+01 (-0.6923887E-01)
number of electron 136.0000012 magnetization 0.3688994
augmentation part -6.9004713 magnetization 0.3584263
Broyden mixing:
rms(total) = 0.14708E+00 rms(broyden)= 0.14707E+00
rms(prec ) = 0.17212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
7.1147 2.7844 2.7844 1.3756 1.3756 0.9563 0.9563 0.6862 0.6862 0.5574
0.5574 0.4414 0.0398 0.0266 0.1886 0.2764 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12577.70476177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.56856011
PAW double counting = 12887.03163453 -12328.78129741
entropy T*S EENTRO = 0.02557378
eigenvalues EBANDS = -745.98794494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.18477051 eV
energy without entropy = -173.21034429 energy(sigma->0) = -173.19329510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.8343478E+00 (-0.4597470E-01)
number of electron 136.0000011 magnetization 0.2772259
augmentation part -6.9062690 magnetization 0.2763710
Broyden mixing:
rms(total) = 0.12385E+00 rms(broyden)= 0.12382E+00
rms(prec ) = 0.14832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
7.2192 3.0017 3.0017 1.3509 1.3509 0.9547 0.9547 0.0398 0.0266 0.6291
0.6291 0.6026 0.6026 0.5371 0.4419 0.1886 0.2764 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12572.53364396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72026745
PAW double counting = 12883.49631887 -12325.26132453
entropy T*S EENTRO = 0.02541690
eigenvalues EBANDS = -751.82620353
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01911829 eV
energy without entropy = -174.04453519 energy(sigma->0) = -174.02759059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.7290065E-01 (-0.1716720E-02)
number of electron 136.0000011 magnetization 0.1742909
augmentation part -6.9076671 magnetization 0.1750495
Broyden mixing:
rms(total) = 0.11666E+00 rms(broyden)= 0.11666E+00
rms(prec ) = 0.13991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
7.3347 3.1362 3.1362 1.7923 1.1073 1.1073 0.9082 0.9082 0.0398 0.0266
0.7614 0.6659 0.6659 0.5789 0.5463 0.4415 0.1886 0.2764 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12569.97384422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78138309
PAW double counting = 12848.88375031 -12290.64499341
entropy T*S EENTRO = 0.02551513
eigenvalues EBANDS = -754.40164908
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.09201895 eV
energy without entropy = -174.11753408 energy(sigma->0) = -174.10052399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.8063037E-01 (-0.1264110E-02)
number of electron 136.0000011 magnetization 0.1091126
augmentation part -6.9057765 magnetization 0.1104375
Broyden mixing:
rms(total) = 0.10566E+00 rms(broyden)= 0.10566E+00
rms(prec ) = 0.12647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
7.4878 3.2429 3.2429 2.0940 1.1178 1.1178 1.0587 1.0587 0.8709 0.0398
0.0266 0.6594 0.6594 0.5527 0.5527 0.5383 0.4415 0.1886 0.2764 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12566.53537899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84812883
PAW double counting = 12785.91751881 -12227.65831694
entropy T*S EENTRO = 0.02557725
eigenvalues EBANDS = -757.71324529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01138858 eV
energy without entropy = -174.03696583 energy(sigma->0) = -174.01991433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.6123210E+06 (-0.5966072E+06)
number of electron 136.0000046 magnetization 0.0834184
augmentation part -6.9427897 magnetization 30.2843306
Broyden mixing:
rms(total) = 0.95781E+01 rms(broyden)= 0.94276E+01
rms(prec ) = 0.95946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
7.4942 3.2446 3.2446 2.0928 1.1251 1.1251 1.0535 1.0535 0.8726 0.6588
0.6588 0.5502 0.5502 0.5376 0.4416 0.0398 0.0266 0.1886 0.2764 0.3225
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12564.47369274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86457330
PAW double counting = 12761.47784702 -12208.37809652
entropy T*S EENTRO = -0.01527571
eigenvalues EBANDS = -613075.56138668
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -612495.01459252 eV
energy without entropy = -612494.99931681 energy(sigma->0) = -612495.00950062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) : 0.6123878E+06 (-0.6788847E+03)
number of electron 136.0000014 magnetization 0.0190816
augmentation part -6.6593334 magnetization 13.8502215
Broyden mixing:
rms(total) = 0.31686E+01 rms(broyden)= 0.28669E+01
rms(prec ) = 0.28845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
7.5022 3.2931 3.2931 1.9454 1.1450 1.1450 1.0636 1.0636 0.8584 0.6628
0.6628 0.5590 0.5590 0.5345 0.4416 0.0398 0.0266 0.1886 0.2764 0.3224
0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12564.67067338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.81570219
PAW double counting = 12758.63131322 -12200.37752341
entropy T*S EENTRO = -0.01188853
eigenvalues EBANDS = -697.77185627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.21574515 eV
energy without entropy = -107.20385661 energy(sigma->0) = -107.21178230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.5730344E+02 (-0.3359909E+02)
number of electron 135.9999997 magnetization -0.0193010
augmentation part -6.8089713 magnetization 1.2660506
Broyden mixing:
rms(total) = 0.60875E+00 rms(broyden)= 0.54533E+00
rms(prec ) = 0.55806E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
7.5016 3.2902 3.2902 1.9511 1.1452 1.1452 1.0621 1.0621 0.8586 0.6622
0.6622 0.5594 0.5594 0.5353 0.4416 0.2764 0.1886 0.3224 0.0398 0.0266
0.0018 0.0021 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12563.35973884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41048390
PAW double counting = 12817.46722026 -12259.21042665
entropy T*S EENTRO = -0.00723522
eigenvalues EBANDS = -751.79910389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.51918282 eV
energy without entropy = -164.51194760 energy(sigma->0) = -164.51677108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.9453873E+01 (-0.7698622E+01)
number of electron 136.0000012 magnetization 0.0101208
augmentation part -6.8951535 magnetization 0.0558884
Broyden mixing:
rms(total) = 0.12701E+00 rms(broyden)= 0.11353E+00
rms(prec ) = 0.12731E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
7.5201 3.3360 3.3360 1.8870 1.2106 1.2106 1.0271 1.0271 0.8467 0.6589
0.6589 0.5611 0.5611 0.5439 0.4415 0.2764 0.3228 0.1886 0.0398 0.0266
0.1040 0.1040 0.0065 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12559.28115133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87136876
PAW double counting = 12977.19525220 -12418.92264934
entropy T*S EENTRO = 0.02359636
eigenvalues EBANDS = -764.91732062
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97305609 eV
energy without entropy = -173.99665245 energy(sigma->0) = -173.98092154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.8664572E+00 (-0.3216966E+00)
number of electron 136.0000011 magnetization -0.0019114
augmentation part -6.9079898 magnetization 0.0046337
Broyden mixing:
rms(total) = 0.13176E+00 rms(broyden)= 0.13124E+00
rms(prec ) = 0.14588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
7.5340 3.3663 3.3663 1.8371 1.2451 1.2451 1.0056 1.0056 0.8670 0.6508
0.6508 0.5446 0.5553 0.5553 0.4416 0.2764 0.3223 0.1886 0.2992 0.2992
0.0398 0.0266 0.1269 0.0065 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12560.77320911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85081063
PAW double counting = 13160.58348938 -12602.29355100
entropy T*S EENTRO = 0.02538382
eigenvalues EBANDS = -764.33140112
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.83951325 eV
energy without entropy = -174.86489707 energy(sigma->0) = -174.84797452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.9263676E+04 (-0.8674069E+04)
number of electron 135.9999951 magnetization 0.0030502
augmentation part -6.8252321 magnetization -9.7736213
Broyden mixing:
rms(total) = 0.72139E+01 rms(broyden)= 0.69974E+01
rms(prec ) = 0.72610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
7.5294 3.3516 3.3516 1.8530 1.2605 1.2605 0.9896 0.9896 0.8777 0.6414
0.6414 0.5603 0.5603 0.5429 0.4416 0.2764 0.3223 0.1886 0.2966 0.2966
0.0398 0.0266 0.1255 0.0065 0.0043 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12560.23123729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87910921
PAW double counting = 13027.02850387 -12468.75988026
entropy T*S EENTRO = 0.01393926
eigenvalues EBANDS = -10028.48792110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9438.51511931 eV
energy without entropy = -9438.52905857 energy(sigma->0) = -9438.51976573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.9286490E+04 (-0.5804206E+03)
number of electron 136.0000010 magnetization 0.0720726
augmentation part -6.7905648 magnetization -2.8383812
Broyden mixing:
rms(total) = 0.16620E+01 rms(broyden)= 0.89791E+00
rms(prec ) = 0.90847E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
7.5234 3.3558 3.3558 1.8518 1.2673 1.2673 0.9833 0.9833 0.8778 0.6420
0.6420 0.5621 0.5621 0.5453 0.4416 0.2764 0.3223 0.1886 0.2821 0.2821
0.0398 0.0266 0.1163 0.0283 0.0065 0.0007 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12560.77123367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.15059841
PAW double counting = 13255.40111226 -12697.11233604
entropy T*S EENTRO = -0.00994166
eigenvalues EBANDS = -747.18224393
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.02465604 eV
energy without entropy = -152.01471438 energy(sigma->0) = -152.02134215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1939457E+02 (-0.1079817E+02)
number of electron 136.0000010 magnetization -0.2012411
augmentation part -6.8920352 magnetization -0.3260893
Broyden mixing:
rms(total) = 0.32694E+00 rms(broyden)= 0.16775E+00
rms(prec ) = 0.17640E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
7.5303 3.3652 3.3652 1.8401 1.2730 1.2730 0.9843 0.9843 0.8857 0.6451
0.6451 0.5691 0.5691 0.5444 0.4415 0.3337 0.3337 0.3223 0.2764 0.1886
0.0398 0.0266 0.1209 0.1209 0.0540 0.0065 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12559.16664762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.29085870
PAW double counting = 13106.26690490 -12547.98818011
entropy T*S EENTRO = 0.01699160
eigenvalues EBANDS = -763.05802363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.41922815 eV
energy without entropy = -171.43621975 energy(sigma->0) = -171.42489202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.2911109E+01 (-0.1161353E+01)
number of electron 136.0000011 magnetization -0.0316847
augmentation part -6.9119581 magnetization -0.0407652
Broyden mixing:
rms(total) = 0.13980E+00 rms(broyden)= 0.12675E+00
rms(prec ) = 0.13572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
7.5783 3.4477 3.4477 1.8484 1.3887 1.3887 0.8164 0.8164 0.9165 0.9165
0.8819 0.6355 0.6355 0.5432 0.5100 0.4415 0.4820 0.4820 0.2764 0.3197
0.1886 0.2858 0.0398 0.0266 0.1800 0.0511 0.0065 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12554.21311029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87794149
PAW double counting = 13079.61057461 -12521.29005364
entropy T*S EENTRO = 0.02433986
eigenvalues EBANDS = -770.38473153
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.33033706 eV
energy without entropy = -174.35467692 energy(sigma->0) = -174.33845034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.1347530E+00 (-0.4529230E-01)
number of electron 136.0000011 magnetization 0.0042141
augmentation part -6.9143660 magnetization 0.0033862
Broyden mixing:
rms(total) = 0.11837E+00 rms(broyden)= 0.11771E+00
rms(prec ) = 0.12802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
7.6664 3.7447 3.7447 2.0822 1.7245 1.7245 1.0269 1.0269 0.9221 0.9221
0.5415 0.5415 0.6847 0.6847 0.6133 0.6133 0.5492 0.5492 0.4415 0.2764
0.3223 0.0398 0.0266 0.1886 0.2042 0.2042 0.0512 0.0065 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12556.30073696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90826456
PAW double counting = 13047.22691855 -12488.93716985
entropy T*S EENTRO = 0.02486261
eigenvalues EBANDS = -768.10177925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.19558405 eV
energy without entropy = -174.22044666 energy(sigma->0) = -174.20387159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) : 0.1113017E-01 (-0.5457545E-02)
number of electron 136.0000011 magnetization -0.0000101
augmentation part -6.9133238 magnetization -0.0001035
Broyden mixing:
rms(total) = 0.11517E+00 rms(broyden)= 0.11514E+00
rms(prec ) = 0.12568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
7.7205 3.8355 3.8355 2.1325 1.7135 1.7135 1.0537 1.0537 0.9235 0.9235
0.5533 0.5533 0.6895 0.6895 0.5928 0.5928 0.5183 0.5183 0.5360 0.4416
0.2764 0.3218 0.0398 0.1886 0.0266 0.2031 0.2031 0.0511 0.0065 0.0007
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12556.26681548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92490257
PAW double counting = 13025.87402378 -12467.58936702
entropy T*S EENTRO = 0.02494852
eigenvalues EBANDS = -768.10292653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.18445388 eV
energy without entropy = -174.20940240 energy(sigma->0) = -174.19277005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2514
total energy-change (2. order) :-0.3019828E+03 (-0.2914831E+03)
number of electron 136.0000043 magnetization -0.0103120
augmentation part -6.9194322 magnetization 1.2861337
Broyden mixing:
rms(total) = 0.58193E+01 rms(broyden)= 0.56583E+01
rms(prec ) = 0.59460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
7.7427 3.8886 3.8886 2.1800 1.6803 1.6803 1.0653 1.0653 0.9229 0.9229
0.5443 0.5443 0.6917 0.6917 0.5198 0.5198 0.5758 0.5758 0.5378 0.4416
0.2764 0.3218 0.0398 0.1886 0.0266 0.2032 0.2032 0.0511 0.0065 0.0014
0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12556.12598425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92915059
PAW double counting = 13011.42705820 -12453.15189900
entropy T*S EENTRO = -0.00831534
eigenvalues EBANDS = -1070.17951467
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.16722025 eV
energy without entropy = -476.15890491 energy(sigma->0) = -476.16444847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2775
total energy-change (2. order) :-0.1118398E+05 (-0.7286585E+04)
number of electron 135.9972890 magnetization -0.0171643
augmentation part -6.9111140 magnetization 9.0935990
Broyden mixing:
rms(total) = 0.92835E+01 rms(broyden)= 0.90892E+01
rms(prec ) = 0.98360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9693
7.7505 3.8897 3.8897 2.1882 1.6636 1.6636 1.0727 1.0727 0.9197 0.9197
0.5408 0.5408 0.6919 0.6919 0.5250 0.5250 0.5709 0.5709 0.5360 0.4416
0.2764 0.3217 0.1886 0.0398 0.2033 0.2033 0.0266 0.0511 0.0065 0.0011
0.0011 0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12556.34116654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.06029249
PAW double counting = 13015.55722594 -12456.77144566
entropy T*S EENTRO = -0.00217852
eigenvalues EBANDS = -12258.32938992
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11660.14666178 eV
energy without entropy = -11660.14448326 energy(sigma->0) = -11660.14593561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.1150656E+05 (-0.1229553E+04)
number of electron 136.0009614 magnetization 0.0165240
augmentation part -6.7954395 magnetization 2.7408093
Broyden mixing:
rms(total) = 0.22838E+01 rms(broyden)= 0.72010E+00
rms(prec ) = 0.73113E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
7.7504 3.8898 3.8898 2.1881 1.6635 1.6635 1.0728 1.0728 0.9198 0.9198
0.5408 0.5408 0.6919 0.6919 0.5250 0.5250 0.5709 0.5709 0.5360 0.4416
0.2764 0.3217 0.1886 0.0398 0.2033 0.2033 0.0266 0.0511 0.0065 0.0011
0.0011 0.0007 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12558.07676538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.80675051
PAW double counting = 13013.41587743 -12455.14201081
entropy T*S EENTRO = -0.00059521
eigenvalues EBANDS = -753.77379113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.58345020 eV
energy without entropy = -153.58285498 energy(sigma->0) = -153.58325179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.1780290E+02 (-0.9526043E+01)
number of electron 135.9996851 magnetization 0.2794970
augmentation part -6.8941019 magnetization 0.2945620
Broyden mixing:
rms(total) = 0.46067E+00 rms(broyden)= 0.15403E+00
rms(prec ) = 0.16022E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
7.7313 4.0279 3.7921 2.1817 1.6535 1.6535 1.0802 1.0802 0.9129 0.9129
0.6908 0.6908 0.5440 0.5440 0.5730 0.5730 0.5356 0.5232 0.5232 0.4416
0.3217 0.2764 0.1886 0.2032 0.2032 0.0398 0.0665 0.0665 0.0266 0.0511
0.0065 0.0021 0.0021 0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12554.11142877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.10972067
PAW double counting = 13037.57058534 -12479.32229549
entropy T*S EENTRO = 0.02440332
eigenvalues EBANDS = -768.23847503
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.38634589 eV
energy without entropy = -171.41074921 energy(sigma->0) = -171.39448033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.2629945E+01 (-0.1071709E+01)
number of electron 135.9999959 magnetization 0.1320379
augmentation part -6.9121423 magnetization 0.1214586
Broyden mixing:
rms(total) = 0.14292E+00 rms(broyden)= 0.11222E+00
rms(prec ) = 0.12011E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
7.7045 4.5410 3.4538 2.2041 1.6370 1.6370 1.0929 1.0929 0.9091 0.9091
0.6933 0.6933 0.5232 0.5232 0.5704 0.5704 0.5316 0.5073 0.5073 0.4417
0.3981 0.3981 0.3217 0.2764 0.0398 0.1886 0.2038 0.2038 0.0266 0.0829
0.0511 0.0065 0.0021 0.0021 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12551.47529161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84495118
PAW double counting = 13088.19374171 -12529.92347378
entropy T*S EENTRO = 0.02491305
eigenvalues EBANDS = -772.79181447
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01629087 eV
energy without entropy = -174.04120391 energy(sigma->0) = -174.02459521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.4396694E-01 (-0.3587816E-01)
number of electron 135.9999993 magnetization 0.0291892
augmentation part -6.9136047 magnetization 0.0260919
Broyden mixing:
rms(total) = 0.11364E+00 rms(broyden)= 0.11219E+00
rms(prec ) = 0.12092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
7.7666 4.7805 3.4640 2.1403 1.5891 1.5891 1.1421 1.1421 1.0269 1.0269
0.8756 0.8756 0.8412 0.5414 0.5414 0.5865 0.5865 0.6004 0.5577 0.5469
0.5469 0.4415 0.3656 0.3218 0.2764 0.0398 0.1886 0.2048 0.2048 0.0266
0.0880 0.0511 0.0065 0.0021 0.0021 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12553.02760873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92033090
PAW double counting = 13089.92378692 -12531.65922282
entropy T*S EENTRO = 0.02494510
eigenvalues EBANDS = -771.20241278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06025781 eV
energy without entropy = -174.08520291 energy(sigma->0) = -174.06857284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.3330495E+02 (-0.2940687E+02)
number of electron 136.0000028 magnetization 0.0241579
augmentation part -6.9429486 magnetization 2.2745003
Broyden mixing:
rms(total) = 0.53939E+01 rms(broyden)= 0.52456E+01
rms(prec ) = 0.55308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
7.7684 4.7819 3.4685 2.1420 1.5899 1.5899 1.1459 1.1459 1.0229 1.0229
0.8754 0.8754 0.8410 0.5425 0.5425 0.5912 0.5912 0.6041 0.5548 0.5420
0.5420 0.4415 0.3645 0.3218 0.2764 0.0398 0.1886 0.2048 0.2048 0.0266
0.0880 0.0511 0.0065 0.0035 0.0021 0.0021 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12553.92158134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91862897
PAW double counting = 13093.05003564 -12534.85090286
entropy T*S EENTRO = -0.02115064
eigenvalues EBANDS = -803.50356275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.36520552 eV
energy without entropy = -207.34405488 energy(sigma->0) = -207.35815531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.3916023E+02 (-0.3319695E+03)
number of electron 136.0000060 magnetization -0.1454775
augmentation part -6.8993223 magnetization -0.1600053
Broyden mixing:
rms(total) = 0.10187E+01 rms(broyden)= 0.15272E+00
rms(prec ) = 0.15595E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8983
7.7866 4.7322 3.5139 2.1304 1.5910 1.5910 1.1388 1.1388 1.0219 1.0219
0.8858 0.8858 0.8284 0.5431 0.5431 0.6293 0.5845 0.5845 0.5467 0.5420
0.5420 0.4415 0.3663 0.2764 0.3218 0.1886 0.2048 0.2048 0.0398 0.0880
0.0266 0.0511 0.0164 0.0164 0.0065 0.0021 0.0021 0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12554.19978074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.48948535
PAW double counting = 13078.40960922 -12520.13090636
entropy T*S EENTRO = 0.02479547
eigenvalues EBANDS = -767.61979352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.20497587 eV
energy without entropy = -168.22977134 energy(sigma->0) = -168.21324103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5315944E+01 (-0.4951708E+00)
number of electron 135.9999991 magnetization -0.1169430
augmentation part -6.9160716 magnetization -0.1103073
Broyden mixing:
rms(total) = 0.22732E+00 rms(broyden)= 0.10576E+00
rms(prec ) = 0.11301E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
7.8687 4.6431 3.6886 2.0939 1.5984 1.5984 1.2399 1.2399 0.9964 0.9964
0.8809 0.8809 0.8137 0.5528 0.5528 0.5708 0.5708 0.6340 0.5767 0.5767
0.5497 0.4415 0.2764 0.3219 0.3444 0.2679 0.2679 0.1886 0.2049 0.2049
0.0398 0.0266 0.0880 0.0511 0.0088 0.0065 0.0021 0.0021 0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12553.59470718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65033047
PAW double counting = 13107.57840507 -12549.27380337
entropy T*S EENTRO = 0.02497772
eigenvalues EBANDS = -770.40604682
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.52091964 eV
energy without entropy = -173.54589736 energy(sigma->0) = -173.52924555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.4762891E+00 (-0.2419189E-01)
number of electron 135.9999981 magnetization -0.0537890
augmentation part -6.9138824 magnetization -0.0489135
Broyden mixing:
rms(total) = 0.11743E+00 rms(broyden)= 0.11015E+00
rms(prec ) = 0.11772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9268
7.9739 4.1463 4.1463 2.1316 1.6526 1.6526 1.6530 1.6530 1.0344 1.0344
0.8784 0.8784 0.7447 0.7447 0.6985 0.6985 0.5331 0.5331 0.5982 0.5982
0.5213 0.4778 0.4410 0.4302 0.4302 0.3214 0.2764 0.2929 0.0398 0.1886
0.2050 0.2050 0.0266 0.0880 0.0511 0.0088 0.0065 0.0021 0.0021 0.0004
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12553.04630863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88427675
PAW double counting = 13079.84155552 -12521.55966479
entropy T*S EENTRO = 0.02499995
eigenvalues EBANDS = -771.17409948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99720877 eV
energy without entropy = -174.02220872 energy(sigma->0) = -174.00554208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.8235316E-01 (-0.1542003E-02)
number of electron 136.0000009 magnetization -0.0416073
augmentation part -6.9144101 magnetization -0.0382218
Broyden mixing:
rms(total) = 0.10859E+00 rms(broyden)= 0.10828E+00
rms(prec ) = 0.11688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
8.2864 4.3348 4.3348 2.4110 1.8622 1.8622 1.6961 1.6961 1.1801 1.1801
0.8266 0.8266 0.8120 0.8120 0.8108 0.6987 0.6987 0.5338 0.5338 0.5955
0.5955 0.5214 0.5214 0.4413 0.4094 0.4094 0.3213 0.2764 0.2995 0.0398
0.1886 0.2050 0.2050 0.0266 0.0880 0.0511 0.0088 0.0065 0.0021 0.0021
0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12553.66546662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91506635
PAW double counting = 13073.51432290 -12515.22250707
entropy T*S EENTRO = 0.02494603
eigenvalues EBANDS = -770.61637625
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.07956193 eV
energy without entropy = -174.10450796 energy(sigma->0) = -174.08787727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.7077335E-01 (-0.8084469E-01)
number of electron 136.0710838 magnetization -0.0409820
augmentation part -6.9186517 magnetization -0.0062865
Broyden mixing:
rms(total) = 0.10859E+00 rms(broyden)= 0.10857E+00
rms(prec ) = 0.11821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
8.2869 4.3351 4.3351 2.4105 1.8622 1.8622 1.6964 1.6964 1.1798 1.1798
0.8266 0.8266 0.8121 0.8121 0.8113 0.6986 0.6986 0.5338 0.5338 0.5954
0.5954 0.5214 0.5214 0.4413 0.4094 0.4094 0.2764 0.3213 0.2995 0.1886
0.2050 0.2050 0.0398 0.0266 0.0880 0.0511 0.0088 0.0065 0.0021 0.0021
0.0007 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12553.81779275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91933999
PAW double counting = 13075.72971592 -12517.44073782
entropy T*S EENTRO = 0.01163560
eigenvalues EBANDS = -770.51440166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.15033528 eV
energy without entropy = -174.16197088 energy(sigma->0) = -174.15421381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2649
total energy-change (2. order) :-0.3838451E+05 (-0.3684064E+05)
number of electron 136.2037525 magnetization 0.0153363
augmentation part -6.8170046 magnetization -17.5172536
Broyden mixing:
rms(total) = 0.70729E+01 rms(broyden)= 0.68270E+01
rms(prec ) = 0.70932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
8.3019 4.3420 4.3420 2.4058 1.8585 1.8585 1.6983 1.6983 1.1772 1.1772
0.8271 0.8271 0.8149 0.8149 0.8221 0.6918 0.6918 0.5338 0.5338 0.5956
0.5956 0.5201 0.5201 0.4413 0.4093 0.4093 0.2764 0.3213 0.2996 0.1886
0.2050 0.2050 0.0398 0.0266 0.0880 0.0511 0.0088 0.0065 0.0021 0.0021
0.0021 0.0012 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12553.85966319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82534231
PAW double counting = 13070.47360593 -12513.12712856
entropy T*S EENTRO = 0.00419539
eigenvalues EBANDS = -39154.12212848
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38558.65587581 eV
energy without entropy = -38558.66007120 energy(sigma->0) = -38558.65727427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.1667457E+06 (-0.1693773E+06)
number of electron 136.1093402 magnetization 0.1357829
augmentation part -6.7464358 magnetization -10.1840070
Broyden mixing:
rms(total) = 0.80957E+01 rms(broyden)= 0.78228E+01
rms(prec ) = 0.80357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7952
6.6218 3.6067 2.2083 2.2083 1.6198 1.6198 1.4164 1.4164 0.9142 0.9142
0.7110 0.7110 0.7248 0.7248 0.5499 0.5499 0.6500 0.6500 0.5759 0.5639
0.5639 0.4238 0.4238 0.3267 0.2849 0.2849 0.1638 0.1638 0.0851 0.0525
0.0525 0.0080 0.0080 0.0021 0.0021 0.0020 0.0020 0.0012 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12554.29306811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.39504854
PAW double counting = 13067.29737112 -12505.91957436
entropy T*S EENTRO = 0.00307875
eigenvalues EBANDS = -205909.82068031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205304.32733603 eV
energy without entropy = -205304.33041479 energy(sigma->0) = -205304.32836228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2051415E+06 (-0.5507999E+03)
number of electron 136.6553199 magnetization 0.8388489
augmentation part -6.8576960 magnetization -2.6082620
Broyden mixing:
rms(total) = 0.12285E+01 rms(broyden)= 0.50269E+00
rms(prec ) = 0.51089E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7770
6.5768 3.6590 2.2242 2.2242 1.6317 1.6317 1.3834 1.3834 0.9060 0.9060
0.7128 0.7128 0.7313 0.7313 0.5501 0.5501 0.6498 0.6498 0.5743 0.5662
0.5662 0.4180 0.4180 0.3256 0.2968 0.2968 0.1535 0.1535 0.0843 0.0654
0.0654 0.0331 0.0091 0.0057 0.0024 0.0024 0.0016 0.0016 0.0002 0.0002
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12557.69114480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.48006643
PAW double counting = 13084.80323785 -12526.50721706
entropy T*S EENTRO = -0.01452111
eigenvalues EBANDS = -758.75321252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.84233865 eV
energy without entropy = -162.82781754 energy(sigma->0) = -162.83749828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.7610019E+02 (-0.1145247E+02)
number of electron 137.8402855 magnetization 0.9375116
augmentation part -7.0205783 magnetization -1.7148987
Broyden mixing:
rms(total) = 0.49047E+00 rms(broyden)= 0.43408E+00
rms(prec ) = 0.48706E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
6.5382 3.6593 2.2254 2.2254 1.6497 1.6497 1.3858 1.3858 0.9063 0.9063
0.7211 0.7211 0.7298 0.7298 0.5509 0.5509 0.6508 0.6508 0.5752 0.5662
0.5662 0.4212 0.4212 0.3237 0.2948 0.2948 0.1496 0.1496 0.0509 0.0775
0.0775 0.0869 0.0559 0.0091 0.0051 0.0021 0.0021 0.0014 0.0014 0.0004
0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12560.09846484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.67499727
PAW double counting = 13174.86814324 -12616.59647563
entropy T*S EENTRO = 0.00169202
eigenvalues EBANDS = -830.24301261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.94252969 eV
energy without entropy = -238.94422171 energy(sigma->0) = -238.94309369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.5804319E+02 ( 0.3222343E+01)
number of electron 136.8873032 magnetization 1.1201617
augmentation part -6.9927188 magnetization -1.0256538
Broyden mixing:
rms(total) = 0.35530E+00 rms(broyden)= 0.35168E+00
rms(prec ) = 0.37847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
6.5253 3.6649 2.2250 2.2250 1.6509 1.6509 1.3854 1.3854 0.9050 0.9050
0.7234 0.7234 0.7309 0.7309 0.5514 0.5514 0.6505 0.6505 0.5752 0.5662
0.5662 0.4218 0.4218 0.3237 0.2940 0.2940 0.1494 0.1494 0.0768 0.0808
0.0808 0.0870 0.0476 0.0311 0.0090 0.0057 0.0022 0.0022 0.0015 0.0015
0.0003 0.0003 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12563.24505660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.11310795
PAW double counting = 13210.06396988 -12651.79422858
entropy T*S EENTRO = -0.00675661
eigenvalues EBANDS = -886.69112991
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -296.98572436 eV
energy without entropy = -296.97896774 energy(sigma->0) = -296.98347215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.8386304E+02 (-0.6988301E+01)
number of electron 136.9548439 magnetization 1.1508941
augmentation part -7.0297066 magnetization -2.4987256
Broyden mixing:
rms(total) = 0.58508E+00 rms(broyden)= 0.58484E+00
rms(prec ) = 0.63393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
6.5016 3.6656 2.2217 2.2217 1.6567 1.6567 1.3910 1.3910 0.9050 0.9050
0.7299 0.7299 0.7291 0.7291 0.5534 0.5534 0.6507 0.6507 0.5750 0.5660
0.5660 0.4224 0.4224 0.3228 0.2914 0.2914 0.1054 0.1488 0.1488 0.0809
0.0809 0.0871 0.0565 0.0565 0.0581 0.0091 0.0056 0.0022 0.0022 0.0015
0.0015 0.0003 0.0003 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12562.14564003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.60131180
PAW double counting = 13159.76717886 -12601.49934857
entropy T*S EENTRO = -0.01927542
eigenvalues EBANDS = -970.15094857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.84876012 eV
energy without entropy = -380.82948469 energy(sigma->0) = -380.84233497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.6406076E+11 (-0.5106325E+11)
number of electron 136.2122965 magnetization 0.8269261
augmentation part -7.4434024 magnetization -27.0798594
Broyden mixing:
rms(total) = 0.63321E+02 rms(broyden)= 0.63319E+02
rms(prec ) = 0.63431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6307
4.9857 2.3036 2.2706 1.7145 1.7145 1.5500 0.8777 0.8777 0.9013 0.7910
0.7910 0.7491 0.7491 0.6536 0.5458 0.5458 0.5558 0.5558 0.3710 0.3710
0.3927 0.3588 0.0667 0.1300 0.0618 0.0618 0.0623 0.0623 0.0786 0.0492
0.0100 0.0089 0.0051 0.0015 0.0015 0.0005 0.0007 0.0002 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12562.04046089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.50467440
PAW double counting = 13160.69712814 -12605.14868180
entropy T*S EENTRO = 0.02363428
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6406076E+11 (-0.1033493E+04)
number of electron 137.7623044 magnetization 1.7376087
augmentation part -6.6181481 magnetization 17.9329483
Broyden mixing:
rms(total) = 0.53916E+01 rms(broyden)= 0.53774E+01
rms(prec ) = 0.53939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
4.9929 2.2943 2.2943 1.7334 1.7334 1.5331 0.9213 0.9213 0.8918 0.7551
0.7551 0.7476 0.7476 0.6567 0.5490 0.5490 0.5573 0.5573 0.3720 0.3720
0.4016 0.3455 0.1302 0.0611 0.0615 0.0615 0.0621 0.0621 0.0767 0.0494
0.0161 0.0084 0.0053 0.0021 0.0021 0.0014 0.0005 0.0006 0.0006 0.0002
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12556.75440731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.53721008
PAW double counting = 13176.89767782 -12618.49943464
entropy T*S EENTRO = -0.01448164
eigenvalues EBANDS = -705.40666333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.51393377 eV
energy without entropy = -110.49945213 energy(sigma->0) = -110.50910656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.5606975E+02 (-0.5576708E+02)
number of electron 137.1891960 magnetization 2.1501142
augmentation part -6.7582213 magnetization 1.4000283
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11641E+01
rms(prec ) = 0.11728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
4.9923 2.2921 2.2921 1.7408 1.7408 1.5351 0.9090 0.9090 0.8922 0.7593
0.7593 0.7662 0.7662 0.6512 0.5455 0.5455 0.5657 0.5470 0.3745 0.3745
0.3711 0.3711 0.1183 0.1183 0.1222 0.0901 0.0667 0.0667 0.0498 0.0498
0.0442 0.0442 0.0084 0.0084 0.0021 0.0021 0.0012 0.0008 0.0008 0.0005
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12564.12818653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.36421102
PAW double counting = 13165.57491385 -12607.17024374
entropy T*S EENTRO = -0.00066031
eigenvalues EBANDS = -755.29588309
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.58368542 eV
energy without entropy = -166.58302511 energy(sigma->0) = -166.58346532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.7999737E+01 (-0.9089628E+01)
number of electron 136.7581844 magnetization 1.4513546
augmentation part -6.8955784 magnetization 0.7286306
Broyden mixing:
rms(total) = 0.35908E+00 rms(broyden)= 0.35861E+00
rms(prec ) = 0.36935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6065
5.0213 2.2899 2.2899 1.7323 1.7323 1.5169 0.9331 0.9331 0.8887 0.7375
0.7375 0.7763 0.7763 0.6509 0.5494 0.5494 0.2970 0.2970 0.5599 0.5572
0.3562 0.3562 0.4075 0.3342 0.1413 0.1413 0.1606 0.0785 0.0785 0.0587
0.0587 0.0337 0.0169 0.0169 0.0085 0.0015 0.0015 0.0014 0.0014 0.0011
0.0005 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12572.56110648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.07088435
PAW double counting = 13743.93262296 -13185.51589854
entropy T*S EENTRO = 0.02450802
eigenvalues EBANDS = -754.19324971
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.58342269 eV
energy without entropy = -174.60793071 energy(sigma->0) = -174.59159203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) : 0.5127169E+00 ( 0.5904237E+00)
number of electron 136.4163220 magnetization 1.0353518
augmentation part -6.9054409 magnetization 0.5858396
Broyden mixing:
rms(total) = 0.25148E+00 rms(broyden)= 0.25131E+00
rms(prec ) = 0.26419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
5.0641 2.2861 2.2861 1.7242 1.7242 1.5185 0.7580 0.7580 0.9481 0.9481
0.8887 0.7328 0.7328 0.7724 0.7724 0.6511 0.5639 0.5639 0.5605 0.5605
0.4058 0.4058 0.3641 0.3641 0.1715 0.1715 0.1305 0.1305 0.1107 0.1107
0.0576 0.0576 0.0380 0.0143 0.0143 0.0093 0.0020 0.0020 0.0012 0.0012
0.0012 0.0005 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12574.17788457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.68760754
PAW double counting = 13749.22028211 -13190.82688441
entropy T*S EENTRO = 0.02681728
eigenvalues EBANDS = -751.42601409
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.07070581 eV
energy without entropy = -174.09752308 energy(sigma->0) = -174.07964490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.1008475E+01 ( 0.9638346E-01)
number of electron 136.6573530 magnetization 1.1449975
augmentation part -6.9201741 magnetization 0.4312889
Broyden mixing:
rms(total) = 0.23173E+00 rms(broyden)= 0.23165E+00
rms(prec ) = 0.24511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4653
2.0896 1.6421 1.6421 1.5458 1.1191 1.1191 1.0057 1.0057 0.6502 0.6502
0.7163 0.5558 0.5558 0.6381 0.5881 0.4551 0.4551 0.3591 0.3591 0.3442
0.1788 0.1788 0.1978 0.1497 0.1497 0.0595 0.0595 0.0479 0.0479 0.0156
0.0156 0.0084 0.0017 0.0017 0.0012 0.0013 0.0013 0.0005 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12571.24510224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.21659078
PAW double counting = 13594.49577925 -13036.12528399
entropy T*S EENTRO = 0.03029952
eigenvalues EBANDS = -754.81886811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.07918093 eV
energy without entropy = -175.10948045 energy(sigma->0) = -175.08928077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.8631333E+00 ( 0.3772794E+00)
number of electron 136.8048799 magnetization 1.1304290
augmentation part -6.9182628 magnetization 0.2685175
Broyden mixing:
rms(total) = 0.22128E+00 rms(broyden)= 0.22125E+00
rms(prec ) = 0.23762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4646
2.0879 1.5948 1.5948 1.5458 1.2622 1.2622 1.0135 1.0135 0.6501 0.6501
0.7094 0.6425 0.5877 0.5556 0.5556 0.4557 0.4557 0.3456 0.3456 0.3310
0.1827 0.1827 0.1752 0.1752 0.1925 0.2140 0.0604 0.0604 0.0486 0.0486
0.0160 0.0160 0.0083 0.0015 0.0015 0.0012 0.0014 0.0014 0.0005 0.0001
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12573.19762276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.86591182
PAW double counting = 13562.94013878 -13004.58595582
entropy T*S EENTRO = 0.02890127
eigenvalues EBANDS = -754.06244925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.94231419 eV
energy without entropy = -175.97121546 energy(sigma->0) = -175.95194795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.2107289E+02 (-0.1325312E+01)
number of electron 138.5059767 magnetization 1.1265539
augmentation part -7.0263645 magnetization -2.1952263
Broyden mixing:
rms(total) = 0.44075E+00 rms(broyden)= 0.43872E+00
rms(prec ) = 0.51208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4526
2.0840 1.5684 1.5684 1.5518 1.2616 1.2616 1.0182 1.0182 0.6455 0.6455
0.7085 0.5594 0.5594 0.6467 0.5868 0.4580 0.4580 0.3431 0.3431 0.3318
0.1792 0.1792 0.1872 0.1872 0.2059 0.1737 0.0575 0.0575 0.0485 0.0485
0.0186 0.0186 0.0113 0.0076 0.0030 0.0030 0.0006 0.0011 0.0008 0.0008
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12574.16847828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.64578618
PAW double counting = 13547.04666151 -12988.70009244
entropy T*S EENTRO = 0.00257661
eigenvalues EBANDS = -774.35066741
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.01520077 eV
energy without entropy = -197.01777738 energy(sigma->0) = -197.01605964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.1878374E+03 (-0.1596203E+03)
number of electron 138.3143329 magnetization 1.1188323
augmentation part -7.0427118 magnetization -2.6193733
Broyden mixing:
rms(total) = 0.27320E+01 rms(broyden)= 0.27320E+01
rms(prec ) = 0.27422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4422
2.0755 1.5639 1.5639 1.5529 1.2646 1.2646 1.0225 1.0225 0.6453 0.6453
0.7055 0.5596 0.5596 0.6494 0.5871 0.4583 0.4583 0.3511 0.3511 0.3341
0.1786 0.1786 0.1810 0.1810 0.2070 0.1727 0.0581 0.0581 0.0482 0.0482
0.0199 0.0199 0.0091 0.0069 0.0039 0.0025 0.0025 0.0005 0.0011 0.0008
0.0008 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12573.91581310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.09559419
PAW double counting = 13545.49402225 -12987.14700364
entropy T*S EENTRO = -0.01388506
eigenvalues EBANDS = -964.97489854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.85258687 eV
energy without entropy = -384.83870181 energy(sigma->0) = -384.84795852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) : 0.1548846E+03 (-0.8623098E+01)
number of electron 139.9831871 magnetization 1.1100641
augmentation part -7.1625862 magnetization -5.0204494
Broyden mixing:
rms(total) = 0.61757E+00 rms(broyden)= 0.61618E+00
rms(prec ) = 0.76792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
2.0701 1.5578 1.5578 1.5610 1.2646 1.2646 1.0266 1.0266 0.6405 0.6405
0.7080 0.5619 0.5619 0.6476 0.5876 0.4570 0.4570 0.3558 0.3558 0.3342
0.1744 0.1744 0.1865 0.1865 0.2102 0.1588 0.0557 0.0557 0.0476 0.0476
0.0162 0.0162 0.0126 0.0088 0.0055 0.0055 0.0043 0.0003 0.0001 0.0001
0.0007 0.0007 0.0012 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12573.86233850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.39306467
PAW double counting = 13545.42457546 -12987.07737424
entropy T*S EENTRO = -0.01726889
eigenvalues EBANDS = -809.84314286
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.96802831 eV
energy without entropy = -229.95075942 energy(sigma->0) = -229.96227201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.9915405E+03 (-0.5843404E+03)
number of electron 138.7823142 magnetization 1.1738981
augmentation part -7.1117744 magnetization -5.1271759
Broyden mixing:
rms(total) = 0.87973E+01 rms(broyden)= 0.87973E+01
rms(prec ) = 0.88013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3433
1.5141 1.3776 1.3776 1.1334 1.1334 0.9990 0.6301 0.6301 0.6335 0.6335
0.4913 0.4913 0.3946 0.3946 0.3233 0.3233 0.3454 0.1772 0.1772 0.1300
0.1300 0.0615 0.0569 0.0569 0.0346 0.0249 0.0249 0.0102 0.0064 0.0041
0.0041 0.0039 0.0016 0.0010 0.0006 0.0006 0.0002 0.0002 0.0000 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12573.67545746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.74930658
PAW double counting = 13543.83208431 -12985.48468382
entropy T*S EENTRO = -0.01060719
eigenvalues EBANDS = -1804.22115497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1221.50854030 eV
energy without entropy = -1221.49793311 energy(sigma->0) = -1221.50500457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) : 0.4444655E+03 (-0.2716428E+02)
number of electron 139.0121744 magnetization 1.1866074
augmentation part -7.1298971 magnetization -5.5810442
Broyden mixing:
rms(total) = 0.15070E+01 rms(broyden)= 0.15069E+01
rms(prec ) = 0.15428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
1.5171 1.3759 1.3759 1.1374 1.1374 0.9978 0.6298 0.6298 0.6336 0.6336
0.4921 0.4921 0.3943 0.3943 0.3224 0.3224 0.3448 0.1756 0.1756 0.1307
0.1307 0.0617 0.0567 0.0567 0.0345 0.0246 0.0246 0.0098 0.0073 0.0060
0.0060 0.0052 0.0017 0.0010 0.0007 0.0005 0.0005 0.0005 0.0005 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12573.51869925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.68011896
PAW double counting = 13555.87699496 -12997.52759203
entropy T*S EENTRO = -0.01117783
eigenvalues EBANDS = -1357.98301098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777.04301869 eV
energy without entropy = -777.03184086 energy(sigma->0) = -777.03929274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.2372098E+04 (-0.2341129E+04)
number of electron 139.2546104 magnetization 1.1895327
augmentation part -7.2587921 magnetization -5.3825799
Broyden mixing:
rms(total) = 0.34465E+01 rms(broyden)= 0.34465E+01
rms(prec ) = 0.34552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3276
1.5182 1.3777 1.3777 1.1355 1.1355 0.9973 0.6291 0.6291 0.6340 0.6340
0.4913 0.4913 0.3953 0.3953 0.3219 0.3219 0.3439 0.1752 0.1752 0.1312
0.1312 0.0617 0.0571 0.0571 0.0349 0.0259 0.0259 0.0074 0.0087 0.0087
0.0093 0.0060 0.0060 0.0023 0.0017 0.0010 0.0007 0.0007 0.0007 0.0002
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12572.74614627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.32509797
PAW double counting = 13554.37129613 -12996.01963220
entropy T*S EENTRO = -0.01838392
eigenvalues EBANDS = -3731.20365197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3149.14103078 eV
energy without entropy = -3149.12264686 energy(sigma->0) = -3149.13490281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1212419E+04 (-0.1086350E+04)
number of electron 138.2578044 magnetization 1.1949444
augmentation part -7.2670932 magnetization -3.6703825
Broyden mixing:
rms(total) = 0.16457E+01 rms(broyden)= 0.16455E+01
rms(prec ) = 0.16669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3209
1.5198 1.3794 1.3794 1.1380 1.1380 0.9974 0.6293 0.6293 0.6343 0.6343
0.4903 0.4903 0.3961 0.3961 0.3215 0.3215 0.3452 0.1757 0.1757 0.1290
0.1290 0.0631 0.0571 0.0571 0.0356 0.0272 0.0272 0.0153 0.0153 0.0157
0.0157 0.0093 0.0023 0.0023 0.0017 0.0013 0.0007 0.0006 0.0006 0.0002
0.0001 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12572.72945973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.93935951
PAW double counting = 13554.75156415 -12996.40006626
entropy T*S EENTRO = -0.00418936
eigenvalues EBANDS = -2519.20130483
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1936.72223013 eV
energy without entropy = -1936.71804077 energy(sigma->0) = -1936.72083368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) :-0.1023095E+05 (-0.7175117E+04)
number of electron 137.5917218 magnetization 1.2048188
augmentation part -7.2262902 magnetization -3.2777848
Broyden mixing:
rms(total) = 0.18871E+01 rms(broyden)= 0.18870E+01
rms(prec ) = 0.19017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3135
1.5204 1.3777 1.3777 1.1337 1.1337 0.9972 0.6291 0.6291 0.6356 0.6356
0.4903 0.4903 0.3948 0.3948 0.3200 0.3200 0.3450 0.1781 0.1781 0.1264
0.1264 0.0642 0.0567 0.0567 0.0348 0.0285 0.0285 0.0174 0.0174 0.0147
0.0147 0.0097 0.0046 0.0021 0.0019 0.0017 0.0010 0.0008 0.0008 0.0006
0.0006 0.0001 0.0002 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12572.14200890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.51257832
PAW double counting = 13550.52261975 -12992.16838481
entropy T*S EENTRO = -0.01056731
eigenvalues EBANDS = -12749.16204865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12167.67238283 eV
energy without entropy = -12167.66181552 energy(sigma->0) = -12167.66886039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.1933811E+05 (-0.3054098E+05)
number of electron 138.0395479 magnetization 0.7545920
augmentation part -7.4575392 magnetization -5.1347589
Broyden mixing:
rms(total) = 0.48570E+01 rms(broyden)= 0.48570E+01
rms(prec ) = 0.48637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2901
1.3354 1.3354 1.0740 1.0740 0.8956 0.8956 0.6884 0.6252 0.6252 0.5751
0.4630 0.4086 0.3525 0.3525 0.3208 0.1489 0.0709 0.0709 0.0471 0.0471
0.0246 0.0246 0.0254 0.0254 0.0241 0.0190 0.0190 0.0081 0.0081 0.0080
0.0025 0.0020 0.0017 0.0017 0.0008 0.0006 0.0003 0.0001 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12571.79643871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.53063514
PAW double counting = 13546.23837608 -12987.88411461
entropy T*S EENTRO = -0.01596249
eigenvalues EBANDS = -32086.59439532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31505.78258478 eV
energy without entropy = -31505.76662229 energy(sigma->0) = -31505.77726395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7246865E+05 (-0.1014233E+06)
number of electron 135.3247962 magnetization 0.7622031
augmentation part -7.1785262 magnetization -4.6212243
Broyden mixing:
rms(total) = 0.32469E+01 rms(broyden)= 0.32462E+01
rms(prec ) = 0.33050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2840
1.3330 1.3330 1.0818 1.0818 0.8953 0.8953 0.6847 0.6261 0.6261 0.5751
0.4230 0.4470 0.3503 0.3503 0.3341 0.1490 0.0695 0.0695 0.0458 0.0458
0.0269 0.0269 0.0314 0.0271 0.0271 0.0195 0.0195 0.0118 0.0118 0.0095
0.0039 0.0039 0.0015 0.0015 0.0021 0.0015 0.0007 0.0007 0.0002 0.0002
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12578.48697897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.76102853
PAW double counting = 13481.14506975 -12922.85061974
entropy T*S EENTRO = -0.02066209
eigenvalues EBANDS = -104549.26356121
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103974.43719539 eV
energy without entropy = -103974.41653330 energy(sigma->0) = -103974.43030802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.7736122E+05 (-0.1647152E+06)
number of electron 133.2870078 magnetization 0.7635480
augmentation part -7.0525478 magnetization -0.4777702
Broyden mixing:
rms(total) = 0.67009E+01 rms(broyden)= 0.67007E+01
rms(prec ) = 0.67361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2779
1.3350 1.3350 1.0817 1.0817 0.8955 0.8955 0.6857 0.6278 0.6278 0.5729
0.4358 0.4358 0.3509 0.3509 0.3291 0.1490 0.0701 0.0701 0.0463 0.0463
0.0361 0.0311 0.0257 0.0257 0.0246 0.0246 0.0148 0.0138 0.0138 0.0103
0.0103 0.0084 0.0026 0.0020 0.0020 0.0018 0.0007 0.0007 0.0002 0.0002
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.44717155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.55678685
PAW double counting = 13479.76879628 -12921.47509473
entropy T*S EENTRO = -0.00883350
eigenvalues EBANDS = -181908.74185424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181335.66035918 eV
energy without entropy = -181335.65152568 energy(sigma->0) = -181335.65741468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.3056765E+06 (-0.4405777E+06)
number of electron 134.9900862 magnetization 0.7713934
augmentation part -7.1885135 magnetization -5.8109123
Broyden mixing:
rms(total) = 0.10373E+02 rms(broyden)= 0.10372E+02
rms(prec ) = 0.10402E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2718
1.3380 1.3380 1.0801 1.0801 0.8908 0.8908 0.6793 0.6290 0.6290 0.5757
0.4324 0.4324 0.3502 0.3502 0.3315 0.1487 0.0708 0.0708 0.0474 0.0460
0.0460 0.0329 0.0310 0.0310 0.0199 0.0199 0.0163 0.0163 0.0151 0.0151
0.0117 0.0088 0.0026 0.0026 0.0021 0.0015 0.0007 0.0007 0.0007 0.0007
0.0002 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.50861968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.03648380
PAW double counting = 13479.65001414 -12921.35571064
entropy T*S EENTRO = 0.01274837
eigenvalues EBANDS = -487582.73086223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -487012.16832843 eV
energy without entropy = -487012.18107680 energy(sigma->0) = -487012.17257788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4450642E+06 (-0.2141560E+05)
number of electron 134.7712555 magnetization 0.7710816
augmentation part -7.2033619 magnetization -1.7513898
Broyden mixing:
rms(total) = 0.11469E+02 rms(broyden)= 0.11469E+02
rms(prec ) = 0.11483E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2658
1.3382 1.3382 1.0823 1.0823 0.8948 0.8948 0.6762 0.6265 0.6265 0.5745
0.4239 0.4239 0.3544 0.3544 0.3425 0.1490 0.0706 0.0706 0.0472 0.0461
0.0461 0.0311 0.0311 0.0329 0.0203 0.0203 0.0164 0.0164 0.0141 0.0141
0.0117 0.0085 0.0030 0.0030 0.0011 0.0021 0.0014 0.0014 0.0014 0.0003
0.0003 0.0001 0.0004 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.50152115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.97404814
PAW double counting = 13479.63287489 -12921.33265571
entropy T*S EENTRO = -0.00444431
eigenvalues EBANDS = -42520.56116371
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41947.94037272 eV
energy without entropy = -41947.93592841 energy(sigma->0) = -41947.93889128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3409152E+05 (-0.1456286E+03)
number of electron 136.0228920 magnetization 0.7013669
augmentation part -7.5143601 magnetization -6.0989003
Broyden mixing:
rms(total) = 0.11398E+02 rms(broyden)= 0.11398E+02
rms(prec ) = 0.11413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2328
1.3754 1.1440 0.9032 0.9032 0.9844 0.7609 0.5429 0.5058 0.5058 0.4037
0.3374 0.3374 0.1391 0.0752 0.0752 0.0418 0.0418 0.0398 0.0398 0.0178
0.0178 0.0186 0.0186 0.0181 0.0149 0.0149 0.0077 0.0070 0.0070 0.0032
0.0032 0.0018 0.0013 0.0015 0.0007 0.0007 0.0007 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.24996003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.24780226
PAW double counting = 13481.21842397 -12922.91808354
entropy T*S EENTRO = -0.01430329
eigenvalues EBANDS = -8429.00624142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7856.41738116 eV
energy without entropy = -7856.40307786 energy(sigma->0) = -7856.41261339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.6157374E+05 (-0.7806945E+04)
number of electron 135.0939071 magnetization 0.7021978
augmentation part -7.3259618 magnetization -6.6858189
Broyden mixing:
rms(total) = 0.14277E+02 rms(broyden)= 0.14277E+02
rms(prec ) = 0.14321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2273
1.3750 1.1459 0.9034 0.9034 0.9816 0.7612 0.5480 0.5027 0.5027 0.4038
0.3366 0.3366 0.1396 0.0782 0.0782 0.0438 0.0438 0.0390 0.0390 0.0184
0.0184 0.0178 0.0171 0.0171 0.0148 0.0148 0.0068 0.0065 0.0065 0.0041
0.0041 0.0022 0.0022 0.0016 0.0011 0.0011 0.0004 0.0001 0.0003 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.08761111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.67899999
PAW double counting = 13455.61513334 -12897.31826424
entropy T*S EENTRO = 0.01465329
eigenvalues EBANDS = -70004.50656606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69430.16106936 eV
energy without entropy = -69430.17572265 energy(sigma->0) = -69430.16595379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.3180918E+07 (-0.2490838E+07)
number of electron 135.5322607 magnetization 0.6920570
augmentation part -7.2114383 magnetization -8.7359343
Broyden mixing:
rms(total) = 0.25531E+02 rms(broyden)= 0.25531E+02
rms(prec ) = 0.25595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2218
1.3601 1.1578 0.9003 0.9003 0.9822 0.7677 0.5444 0.5010 0.5010 0.4067
0.3370 0.3370 0.1399 0.0778 0.0778 0.0480 0.0480 0.0351 0.0351 0.0203
0.0189 0.0189 0.0178 0.0143 0.0143 0.0091 0.0086 0.0086 0.0068 0.0055
0.0055 0.0022 0.0022 0.0016 0.0014 0.0005 0.0005 0.0004 0.0003 0.0002
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.08801588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.84486000
PAW double counting = 13456.43634576 -12898.13961423
entropy T*S EENTRO = 0.02066896
eigenvalues EBANDS = -3250921.47696051
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3250348.29185049 eV
energy without entropy = -3250348.31251945 energy(sigma->0) = -3250348.29874014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) : 0.1537233E+06 (-0.3052541E+07)
number of electron 134.3743447 magnetization 0.6957876
augmentation part -7.4028494 magnetization -5.8713237
Broyden mixing:
rms(total) = 0.26260E+02 rms(broyden)= 0.26260E+02
rms(prec ) = 0.26314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2168
1.3607 1.1590 0.9007 0.9007 0.9821 0.7677 0.5418 0.5010 0.5010 0.4073
0.3390 0.3390 0.1396 0.0775 0.0775 0.0474 0.0474 0.0365 0.0365 0.0206
0.0193 0.0193 0.0177 0.0148 0.0148 0.0091 0.0076 0.0076 0.0068 0.0057
0.0057 0.0022 0.0022 0.0012 0.0016 0.0008 0.0008 0.0006 0.0003 0.0001
0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.08748058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.30355324
PAW double counting = 13452.81747192 -12894.51970092
entropy T*S EENTRO = 0.00742107
eigenvalues EBANDS = -3097198.66685404
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3096624.95211038 eV
energy without entropy = -3096624.95953145 energy(sigma->0) = -3096624.95458407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.2212213E+07 (-0.8483956E+06)
number of electron 133.8244558 magnetization 0.7028902
augmentation part -7.2345228 magnetization -6.6178344
Broyden mixing:
rms(total) = 0.30595E+02 rms(broyden)= 0.30595E+02
rms(prec ) = 0.30653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2120
1.3606 1.1649 0.9002 0.9002 0.9794 0.7679 0.5455 0.4966 0.4966 0.4018
0.3430 0.3430 0.1391 0.0782 0.0782 0.0482 0.0482 0.0365 0.0365 0.0216
0.0196 0.0196 0.0158 0.0158 0.0176 0.0107 0.0080 0.0080 0.0069 0.0041
0.0041 0.0024 0.0024 0.0018 0.0016 0.0016 0.0012 0.0007 0.0007 0.0002
0.0001 0.0003 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12575.97417191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.72049086
PAW double counting = 13454.69153202 -12896.39319459
entropy T*S EENTRO = 0.01337359
eigenvalues EBANDS = -884984.04655568
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -884411.62892201 eV
energy without entropy = -884411.64229560 energy(sigma->0) = -884411.63337987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2471016E+07 (-0.3336292E+07)
number of electron 133.0773090 magnetization 0.6141464
augmentation part -6.8562827 magnetization -8.0039261
Broyden mixing:
rms(total) = 0.43546E+02 rms(broyden)= 0.43546E+02
rms(prec ) = 0.43621E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1819
1.3183 0.8077 0.8077 0.8100 0.7437 0.5767 0.5472 0.3619 0.3673 0.3673
0.1102 0.0760 0.0760 0.0542 0.0542 0.0238 0.0238 0.0213 0.0213 0.0179
0.0179 0.0135 0.0135 0.0094 0.0094 0.0077 0.0031 0.0031 0.0030 0.0019
0.0019 0.0017 0.0017 0.0017 0.0004 0.0004 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12575.47097055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.39814562
PAW double counting = 13451.85229370 -12893.55286998
entropy T*S EENTRO = -0.00145303
eigenvalues EBANDS = -3355999.90100032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3355427.67156039 eV
energy without entropy = -3355427.67010735 energy(sigma->0) = -3355427.67107604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) : 0.3112143E+07 (-0.2273761E+06)
number of electron 133.1472319 magnetization 0.6138519
augmentation part -7.1402895 magnetization -4.2830074
Broyden mixing:
rms(total) = 0.45243E+02 rms(broyden)= 0.45243E+02
rms(prec ) = 0.45291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1776
1.3182 0.8085 0.8085 0.8058 0.7460 0.5771 0.5460 0.3615 0.3677 0.3677
0.1103 0.0759 0.0759 0.0546 0.0546 0.0237 0.0237 0.0213 0.0213 0.0183
0.0183 0.0132 0.0132 0.0101 0.0101 0.0091 0.0033 0.0033 0.0036 0.0021
0.0021 0.0018 0.0017 0.0017 0.0005 0.0005 0.0003 0.0001 0.0001 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12575.90783977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.29024884
PAW double counting = 13464.90139933 -12906.59849113
entropy T*S EENTRO = -0.00400702
eigenvalues EBANDS = -243855.60917705
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243284.70777907 eV
energy without entropy = -243284.70377205 energy(sigma->0) = -243284.70644340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.1295335E+07 (-0.1263048E+07)
number of electron 133.8334487 magnetization 0.5938037
augmentation part -6.8289757 magnetization -4.2173306
Broyden mixing:
rms(total) = 0.55829E+02 rms(broyden)= 0.55829E+02
rms(prec ) = 0.55878E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1740
1.3291 0.8139 0.8139 0.8060 0.7468 0.5777 0.5366 0.3647 0.3659 0.3659
0.1116 0.0748 0.0748 0.0565 0.0565 0.0260 0.0260 0.0197 0.0197 0.0209
0.0209 0.0142 0.0142 0.0145 0.0080 0.0080 0.0033 0.0033 0.0035 0.0022
0.0019 0.0019 0.0017 0.0017 0.0010 0.0004 0.0004 0.0002 0.0001 0.0001
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12575.90386493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.20009742
PAW double counting = 13465.00903088 -12906.70633531
entropy T*S EENTRO = -0.00214233
eigenvalues EBANDS = -1539190.72801962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538619.73084331 eV
energy without entropy = -1538619.72870098 energy(sigma->0) = -1538619.73012920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) : 0.7857273E+06 (-0.4385364E+06)
number of electron 135.4638241 magnetization 0.5839078
augmentation part -7.3741732 magnetization -2.4236006
Broyden mixing:
rms(total) = 0.47989E+02 rms(broyden)= 0.47989E+02
rms(prec ) = 0.48024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1702
1.3436 0.8166 0.8166 0.7998 0.7484 0.5702 0.5394 0.3550 0.3715 0.3715
0.1120 0.0735 0.0735 0.0552 0.0552 0.0263 0.0263 0.0210 0.0210 0.0203
0.0203 0.0141 0.0141 0.0144 0.0075 0.0075 0.0033 0.0033 0.0035 0.0023
0.0020 0.0020 0.0017 0.0017 0.0007 0.0007 0.0005 0.0005 0.0004 0.0001
0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.19066977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.36569334
PAW double counting = 13477.64383453 -12919.34092269
entropy T*S EENTRO = -0.01320684
eigenvalues EBANDS = -753463.96951370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -752892.43558640 eV
energy without entropy = -752892.42237956 energy(sigma->0) = -752892.43118412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.1610254E+07 (-0.1673775E+07)
number of electron 133.8105255 magnetization 0.5841413
augmentation part -6.9756808 magnetization -7.1112218
Broyden mixing:
rms(total) = 0.64369E+02 rms(broyden)= 0.64369E+02
rms(prec ) = 0.64418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1664
1.3412 0.8210 0.8210 0.7683 0.7683 0.5715 0.5396 0.3746 0.3746 0.3532
0.1099 0.0735 0.0735 0.0556 0.0556 0.0266 0.0266 0.0211 0.0211 0.0202
0.0202 0.0157 0.0139 0.0139 0.0069 0.0069 0.0032 0.0032 0.0023 0.0023
0.0023 0.0027 0.0019 0.0019 0.0017 0.0017 0.0005 0.0005 0.0005 0.0003
0.0001 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.02887051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.37449479
PAW double counting = 13477.79082227 -12919.48375514
entropy T*S EENTRO = 0.00876952
eigenvalues EBANDS = -2363720.18333679
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2363146.47028003 eV
energy without entropy = -2363146.47904955 energy(sigma->0) = -2363146.47320320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.1063508E+07 (-0.1213898E+07)
number of electron 134.3038179 magnetization 0.7244834
augmentation part -6.8843801 magnetization -7.4573553
Broyden mixing:
rms(total) = 0.76361E+02 rms(broyden)= 0.76361E+02
rms(prec ) = 0.76407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1234
1.2027 0.7524 0.7524 0.6024 0.4283 0.3799 0.3799 0.0647 0.0647 0.0397
0.0375 0.0375 0.0255 0.0255 0.0195 0.0195 0.0176 0.0176 0.0164 0.0110
0.0075 0.0065 0.0065 0.0029 0.0025 0.0025 0.0020 0.0020 0.0016 0.0016
0.0013 0.0010 0.0010 0.0006 0.0007 0.0007 0.0001 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12576.01871265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.40266179
PAW double counting = 13477.68731347 -12919.38040376
entropy T*S EENTRO = 0.01343068
eigenvalues EBANDS = -1300209.95203731
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1299638.25248594 eV
energy without entropy = -1299638.26591663 energy(sigma->0) = -1299638.25696284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.1944286E+06 (-0.1164258E+07)
number of electron 135.6357646 magnetization 0.7198583
augmentation part -6.9550682 magnetization -8.7255989
Broyden mixing:
rms(total) = 0.89169E+02 rms(broyden)= 0.89169E+02
rms(prec ) = 0.89209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1205
1.2008 0.7480 0.7480 0.6034 0.4347 0.3786 0.3786 0.0692 0.0692 0.0377
0.0377 0.0378 0.0262 0.0262 0.0193 0.0193 0.0180 0.0180 0.0165 0.0081
0.0080 0.0054 0.0054 0.0034 0.0033 0.0033 0.0025 0.0025 0.0019 0.0019
0.0016 0.0016 0.0014 0.0006 0.0004 0.0004 0.0002 0.0002 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12574.44780271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.81047550
PAW double counting = 13493.95676810 -12935.63923243
entropy T*S EENTRO = 0.00041000
eigenvalues EBANDS = -1494640.75544435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1494066.89519147 eV
energy without entropy = -1494066.89560147 energy(sigma->0) = -1494066.89532813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) : 0.5680833E+06 (-0.6842175E+06)
number of electron 135.9063136 magnetization 0.7232854
augmentation part -6.9932817 magnetization -13.2699578
Broyden mixing:
rms(total) = 0.11681E+03 rms(broyden)= 0.11681E+03
rms(prec ) = 0.11685E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1176
1.2008 0.7433 0.7433 0.6067 0.4384 0.3796 0.3796 0.0694 0.0694 0.0376
0.0376 0.0379 0.0267 0.0267 0.0191 0.0191 0.0185 0.0185 0.0165 0.0077
0.0076 0.0053 0.0053 0.0037 0.0033 0.0033 0.0025 0.0025 0.0018 0.0018
0.0017 0.0017 0.0015 0.0008 0.0004 0.0004 0.0002 0.0002 0.0002 0.0002
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12574.38458741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.12397008
PAW double counting = 13493.75998510 -12935.44275334
entropy T*S EENTRO = -0.00379371
eigenvalues EBANDS = -926559.20930018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -925983.60383420 eV
energy without entropy = -925983.60004049 energy(sigma->0) = -925983.60256963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2451
total energy-change (2. order) :-0.1202592E+07 (-0.1980450E+07)
number of electron 136.2815417 magnetization 0.7382710
augmentation part -7.0207116 magnetization -16.8169780
Broyden mixing:
rms(total) = 0.13910E+03 rms(broyden)= 0.13910E+03
rms(prec ) = 0.13914E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1151
1.1879 0.7547 0.7547 0.5988 0.4388 0.3832 0.3832 0.0691 0.0691 0.0394
0.0371 0.0371 0.0265 0.0265 0.0196 0.0196 0.0175 0.0175 0.0167 0.0076
0.0076 0.0056 0.0056 0.0037 0.0030 0.0030 0.0024 0.0024 0.0019 0.0019
0.0017 0.0017 0.0015 0.0007 0.0004 0.0004 0.0005 0.0005 0.0001 0.0002
0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12574.29789048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.76012864
PAW double counting = 13493.08793665 -12934.77102228
entropy T*S EENTRO = -0.01728900
eigenvalues EBANDS = -2129151.30170658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2128575.25951491 eV
energy without entropy = -2128575.24222591 energy(sigma->0) = -2128575.25375191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) : 0.9051343E+06 (-0.4849901E+06)
number of electron 137.2572088 magnetization 0.7352957
augmentation part -7.2591322 magnetization -8.5389616
Broyden mixing:
rms(total) = 0.13769E+03 rms(broyden)= 0.13769E+03
rms(prec ) = 0.13771E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1126
1.1833 0.7558 0.7558 0.6011 0.4356 0.3844 0.3844 0.0701 0.0701 0.0426
0.0368 0.0368 0.0273 0.0273 0.0188 0.0188 0.0176 0.0176 0.0166 0.0065
0.0060 0.0060 0.0052 0.0052 0.0030 0.0030 0.0023 0.0023 0.0019 0.0019
0.0017 0.0017 0.0012 0.0009 0.0008 0.0008 0.0004 0.0004 0.0002 0.0002
0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.71279772
-Hartree energ DENC = -12574.26531898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.22602654
PAW double counting = 13496.28076281 -12937.96346898
entropy T*S EENTRO = 0.00577495
eigenvalues EBANDS = -1224017.62659502
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1223440.99428634 eV
energy without entropy = -1223441.00006129 energy(sigma->0) = -1223440.99621132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 18 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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