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 08:33:37
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 0.930 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.851 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.093 0.283 0.334- 18 2.28 2 2.34 7 2.35 8 2.64
5 0.818 0.333 0.027- 14 2.34 23 2.34 7 2.35 10 2.38
6 0.958 0.421 0.519- 8 2.33 13 2.37 24 2.40 11 2.41 9 2.61
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.391- 3 2.31 6 2.33 22 2.37 18 2.62 4 2.64
9 0.832 0.545 0.521- 11 2.36 27 2.36 6 2.61
10 0.772 0.244 0.882- 5 2.38 28 2.38 12 2.40 31 2.46
11 0.062 0.511 0.653- 16 2.36 9 2.36 6 2.41 25 2.43
12 0.014 0.205 0.761- 26 2.35 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.435 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.422 0.461 0.122- 19 2.30 30 2.33 3 2.35 23 2.50
18 0.364 0.291 0.421- 4 2.28 29 2.33 20 2.35 8 2.62
19 0.690 0.483 0.208- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.341- 23 2.34 18 2.35 24 2.41 2 2.43
21 0.326 0.317 0.011- 7 2.34 26 2.35 23 2.37 30 2.38
22 0.434 0.438 0.521- 8 2.37 24 2.38 29 2.45 27 2.46 25 2.50
23 0.562 0.347 0.142- 20 2.34 5 2.34 21 2.37 17 2.50
24 0.693 0.429 0.401- 19 2.34 22 2.38 6 2.40 20 2.41
25 0.319 0.556 0.552- 35 1.72 11 2.43 22 2.50 27 2.54
26 0.275 0.231 0.865- 12 2.35 21 2.35 28 2.41 15 2.51
27 0.599 0.516 0.654- 35 1.68 32 2.36 9 2.36 22 2.46 25 2.54
28 0.538 0.209 0.752- 10 2.38 26 2.41 31 2.53
29 0.397 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.45
30 0.368 0.426 0.920- 32 2.33 17 2.33 16 2.35 21 2.38
31 0.670 0.326 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.436 0.814- 30 2.33 14 2.35 27 2.36 31 2.38
33 0.653 0.703 0.624- 34 0.74
34 0.669 0.716 0.560- 33 0.74
35 0.453 0.579 0.672- 27 1.68 25 1.72
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.930391250 0.527737010 0.107960480
0.850633100 0.232848660 0.427943590
0.136062950 0.447818780 0.196123440
0.093489960 0.282858850 0.333726300
0.817913010 0.332834060 0.026502600
0.957614420 0.421387580 0.518851880
0.081843340 0.333164440 0.137217080
0.198973160 0.406911360 0.390572070
0.832464740 0.545005270 0.521096170
0.771671790 0.243604830 0.882349570
0.061867040 0.510567060 0.652950000
0.014305600 0.205295830 0.761276720
0.901688190 0.310158460 0.593050300
0.863815690 0.443657580 0.955257480
0.138117240 0.323232290 0.736837390
0.097923920 0.434536870 0.818962480
0.422263200 0.460985400 0.121957250
0.363877370 0.291294700 0.421167420
0.689760620 0.483387960 0.208192710
0.642878580 0.312607040 0.340838290
0.326250170 0.317005960 0.010851910
0.433900600 0.438215870 0.520697250
0.562057770 0.346530500 0.141925620
0.693133890 0.429251380 0.400703680
0.319435460 0.556282530 0.551805490
0.274599720 0.231116050 0.865107930
0.599295260 0.516183050 0.654083820
0.538351130 0.208930980 0.751650960
0.396962260 0.328112580 0.623713250
0.368041100 0.426209220 0.920085700
0.669880190 0.326028700 0.727717020
0.630831970 0.436195010 0.814366100
0.653045510 0.703460880 0.623664770
0.669159800 0.715927550 0.560393740
0.452960290 0.579327840 0.672291790
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)
0.93039125 0.52773701 0.10796048
0.85063310 0.23284866 0.42794359
0.13606295 0.44781878 0.19612344
0.09348996 0.28285885 0.33372630
0.81791301 0.33283406 0.02650260
0.95761442 0.42138758 0.51885188
0.08184334 0.33316444 0.13721708
0.19897316 0.40691136 0.39057207
0.83246474 0.54500527 0.52109617
0.77167179 0.24360483 0.88234957
0.06186704 0.51056706 0.65295000
0.01430560 0.20529583 0.76127672
0.90168819 0.31015846 0.59305030
0.86381569 0.44365758 0.95525748
0.13811724 0.32323229 0.73683739
0.09792392 0.43453687 0.81896248
0.42226320 0.46098540 0.12195725
0.36387737 0.29129470 0.42116742
0.68976062 0.48338796 0.20819271
0.64287858 0.31260704 0.34083829
0.32625017 0.31700596 0.01085191
0.43390060 0.43821587 0.52069725
0.56205777 0.34653050 0.14192562
0.69313389 0.42925138 0.40070368
0.31943546 0.55628253 0.55180549
0.27459972 0.23111605 0.86510793
0.59929526 0.51618305 0.65408382
0.53835113 0.20893098 0.75165096
0.39696226 0.32811258 0.62371325
0.36804110 0.42620922 0.92008570
0.66988019 0.32602870 0.72771702
0.63083197 0.43619501 0.81436610
0.65304551 0.70346088 0.62366477
0.66915980 0.71592755 0.56039374
0.45296029 0.57932784 0.67229179
position of ions in cartesian coordinates (Angst):
7.12968119 10.37694560 1.16999579
6.51848651 4.57852649 4.63773595
1.04266399 8.80550545 2.12544071
0.71642291 5.56188185 3.61667868
6.26774919 6.54454941 0.28721557
7.33829506 8.28578612 5.62293273
0.62717370 6.55104570 1.48705717
1.52475122 8.00113876 4.23273107
6.37926055 10.71649312 5.64725468
5.91339809 4.79002613 9.56225170
0.47409331 10.03933116 7.07618892
0.10962524 4.03675243 8.25015375
6.90972677 6.09867681 6.42704029
6.61950601 8.72368336 10.35237368
1.05840622 6.35574884 7.98529837
0.75040079 8.54434193 8.87530933
3.23584513 9.06440202 1.32168243
2.78842867 5.72775682 4.56430083
5.28570461 9.50490580 2.25623853
4.92644285 6.14682349 3.69375317
2.50008768 6.23331989 0.11760497
3.32502369 8.61668247 5.64293148
4.30710490 6.81386387 1.53808484
5.31155431 8.44041281 4.34252996
2.44786587 10.93823902 5.98005956
2.10428511 4.54445800 9.37539957
4.59245951 10.14975893 7.08847642
4.12543854 4.10823075 8.14583688
3.04196149 6.45171047 6.75934266
2.82033575 8.38059451 9.97120795
5.13335888 6.41073493 7.88645855
4.83412847 8.57694610 8.82549716
5.00435305 13.83222163 6.75881727
5.12783846 14.07735501 6.07313266
3.47108000 11.39138125 7.28580092
--------------------------------------------------------------------------------------------------------
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 254498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. 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 1356
Maximum index for augmentation-charges 1472 (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) : 0.5991987E+03 (-0.3891468E+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 = 8980.24711210
-Hartree energ DENC = -12260.91531649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14655339
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00679966
eigenvalues EBANDS = -197.43783473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.19867604 eV
energy without entropy = 599.20547570 energy(sigma->0) = 599.20094259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6883197E+03 (-0.6541476E+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 = 8980.24711210
-Hartree energ DENC = -12260.91531649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14655339
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00373045
eigenvalues EBANDS = -885.76058539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12100541 eV
energy without entropy = -89.11727496 energy(sigma->0) = -89.11976193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7339566E+02 (-0.7165615E+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 = 8980.24711210
-Hartree energ DENC = -12260.91531649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14655339
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02426982
eigenvalues EBANDS = -959.13570647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.51666585 eV
energy without entropy = -162.49239604 energy(sigma->0) = -162.50857591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.2988147E+01 (-0.2969233E+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 = 8980.24711210
-Hartree energ DENC = -12260.91531649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14655339
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02584137
eigenvalues EBANDS = -962.12228144
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.50481238 eV
energy without entropy = -165.47897101 energy(sigma->0) = -165.49619859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1469466E+00 (-0.1468728E+00)
number of electron 135.9999975 magnetization 30.2956217
augmentation part -6.9874993 magnetization 27.0800219
Broyden mixing:
rms(total) = 0.25374E+01 rms(broyden)= 0.25372E+01
rms(prec ) = 0.26761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12260.91531649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14655339
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02587248
eigenvalues EBANDS = -962.26919696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.65175901 eV
energy without entropy = -165.62588653 energy(sigma->0) = -165.64313485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.3253025E+04 (-0.3093777E+04)
number of electron 136.0000031 magnetization 30.1517876
augmentation part -6.8559826 magnetization 28.0624348
Broyden mixing:
rms(total) = 0.10578E+02 rms(broyden)= 0.10455E+02
rms(prec ) = 0.11033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0192
0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12369.73160701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.98055312
PAW double counting = 6205.26130799 -5646.46606098
entropy T*S EENTRO = -0.02648951
eigenvalues EBANDS = -4122.06871524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3418.67721806 eV
energy without entropy = -3418.65072855 energy(sigma->0) = -3418.66838822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) : 0.3298973E+04 (-0.6569930E+03)
number of electron 135.9999978 magnetization 26.9986619
augmentation part -7.0092960 magnetization 23.0482939
Broyden mixing:
rms(total) = 0.25387E+01 rms(broyden)= 0.21810E+01
rms(prec ) = 0.22147E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2950
0.5525 0.0376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12365.22233747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.72389782
PAW double counting = 6380.22900661 -5820.35291422
entropy T*S EENTRO = -0.00602858
eigenvalues EBANDS = -836.96325124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.70452291 eV
energy without entropy = -119.69849433 energy(sigma->0) = -119.70251338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) :-0.1613194E+02 (-0.1490288E+02)
number of electron 135.9999980 magnetization 22.5901587
augmentation part -7.1076947 magnetization 18.3070096
Broyden mixing:
rms(total) = 0.15233E+01 rms(broyden)= 0.15032E+01
rms(prec ) = 0.15802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5582
1.2037 0.0368 0.4340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12400.53629291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.94495265
PAW double counting = 9191.62541676 -8643.17135778
entropy T*S EENTRO = 0.01325041
eigenvalues EBANDS = -802.15743139
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.83646775 eV
energy without entropy = -135.84971816 energy(sigma->0) = -135.84088456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.6499783E+01 (-0.4926120E+01)
number of electron 135.9999977 magnetization 19.3897606
augmentation part -6.9777521 magnetization 17.1179747
Broyden mixing:
rms(total) = 0.98645E+00 rms(broyden)= 0.98458E+00
rms(prec ) = 0.10237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.7414 0.0369 0.5318 0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12457.56542019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.70184835
PAW double counting = 12632.25815331 -12073.60263410
entropy T*S EENTRO = -0.03420054
eigenvalues EBANDS = -762.02520073
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.33625079 eV
energy without entropy = -142.30205026 energy(sigma->0) = -142.32485062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.3666957E+01 (-0.1616610E+01)
number of electron 135.9999976 magnetization 16.9140682
augmentation part -6.9433080 magnetization 15.0153096
Broyden mixing:
rms(total) = 0.82098E+00 rms(broyden)= 0.82074E+00
rms(prec ) = 0.85465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
1.8839 0.0369 0.7029 0.7029 0.4790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12484.22028143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.87844350
PAW double counting = 13816.54204193 -13258.18618935
entropy T*S EENTRO = -0.02829402
eigenvalues EBANDS = -739.56694115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.00320772 eV
energy without entropy = -145.97491370 energy(sigma->0) = -145.99377638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.4446704E+01 (-0.2092166E+00)
number of electron 135.9999977 magnetization 10.6531700
augmentation part -6.9523629 magnetization 9.1806443
Broyden mixing:
rms(total) = 0.70726E+00 rms(broyden)= 0.70724E+00
rms(prec ) = 0.73477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9201
1.8629 1.6774 0.0369 0.7928 0.6334 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12501.38678008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.18824209
PAW double counting = 13864.47364700 -13307.45385221
entropy T*S EENTRO = -0.01676243
eigenvalues EBANDS = -724.21282214
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.44991216 eV
energy without entropy = -150.43314973 energy(sigma->0) = -150.44432468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.3738995E+01 (-0.1248495E+01)
number of electron 135.9999978 magnetization 8.2005885
augmentation part -6.9364474 magnetization 7.6523016
Broyden mixing:
rms(total) = 0.49068E+00 rms(broyden)= 0.49056E+00
rms(prec ) = 0.50170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
2.1935 1.9291 0.0369 0.7251 0.7251 0.5224 0.5224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12530.27173237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.20498605
PAW double counting = 13277.27547598 -12720.53605127
entropy T*S EENTRO = 0.00614004
eigenvalues EBANDS = -695.79265308
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.18890696 eV
energy without entropy = -154.19504700 energy(sigma->0) = -154.19095364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3540912E+01 (-0.5549415E+00)
number of electron 135.9999977 magnetization 7.3606123
augmentation part -6.9263985 magnetization 7.1230146
Broyden mixing:
rms(total) = 0.46146E+00 rms(broyden)= 0.46140E+00
rms(prec ) = 0.47988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9489
2.4178 1.9300 0.0369 0.8017 0.8017 0.4876 0.5580 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12534.20213149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.70873741
PAW double counting = 13095.13597488 -12537.63435277
entropy T*S EENTRO = 0.00054972
eigenvalues EBANDS = -693.65602175
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.72981901 eV
energy without entropy = -157.73036873 energy(sigma->0) = -157.73000225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.4278429E+01 (-0.2853013E+00)
number of electron 135.9999976 magnetization 3.0028502
augmentation part -6.9161493 magnetization 2.9045532
Broyden mixing:
rms(total) = 0.38038E+00 rms(broyden)= 0.38034E+00
rms(prec ) = 0.39763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
3.8226 2.2421 0.0369 0.8517 0.8517 0.6919 0.6919 0.5344 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12531.26356323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.05874319
PAW double counting = 12999.53733947 -12441.48227531
entropy T*S EENTRO = 0.00515534
eigenvalues EBANDS = -700.08106134
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.00824846 eV
energy without entropy = -162.01340380 energy(sigma->0) = -162.00996691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.1567565E+02 (-0.7057621E+01)
number of electron 135.9999978 magnetization 2.7905457
augmentation part -6.8650730 magnetization 2.7989508
Broyden mixing:
rms(total) = 0.12124E+01 rms(broyden)= 0.12098E+01
rms(prec ) = 0.12391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
4.3410 2.2315 0.0369 0.9399 0.9399 0.6401 0.6401 0.5429 0.5429 0.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12527.23920287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.30244723
PAW double counting = 12565.59676390 -12007.75363655
entropy T*S EENTRO = 0.02808094
eigenvalues EBANDS = -715.34835622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.68389823 eV
energy without entropy = -177.71197917 energy(sigma->0) = -177.69325854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.3593125E+02 (-0.1271080E+02)
number of electron 135.9999978 magnetization 2.7488915
augmentation part -6.8141309 magnetization 2.6630466
Broyden mixing:
rms(total) = 0.28631E+01 rms(broyden)= 0.28570E+01
rms(prec ) = 0.28962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
4.4049 2.2203 0.9400 0.9400 0.0369 0.6431 0.6431 0.5423 0.5423 0.1183
0.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12526.29130484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.63399620
PAW double counting = 12527.32756470 -11971.31577213
entropy T*S EENTRO = 0.02280152
eigenvalues EBANDS = -750.05933927
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.61514642 eV
energy without entropy = -213.63794794 energy(sigma->0) = -213.62274693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4708523E+02 (-0.2827781E+02)
number of electron 135.9999977 magnetization 2.3224926
augmentation part -6.8899223 magnetization 2.3401289
Broyden mixing:
rms(total) = 0.36184E+00 rms(broyden)= 0.29541E+00
rms(prec ) = 0.30994E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
4.6930 2.1892 1.1496 1.1496 0.0369 0.6756 0.6756 0.5008 0.4685 0.4685
0.1311 0.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12526.18326696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.17870153
PAW double counting = 12547.39190021 -11989.30294043
entropy T*S EENTRO = 0.02775658
eigenvalues EBANDS = -705.61956875
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.52992107 eV
energy without entropy = -166.55767766 energy(sigma->0) = -166.53917327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.1440537E+04 (-0.1290500E+04)
number of electron 135.9999990 magnetization 2.3217364
augmentation part -6.7726005 magnetization 3.8170842
Broyden mixing:
rms(total) = 0.74266E+01 rms(broyden)= 0.73436E+01
rms(prec ) = 0.76210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
4.6929 2.1893 1.1493 1.1493 0.6758 0.6758 0.0369 0.5007 0.4688 0.4688
0.1308 0.0152 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12515.86949322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.15909752
PAW double counting = 12679.83894096 -12121.93281994
entropy T*S EENTRO = -0.02068890
eigenvalues EBANDS = -2154.25885753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1607.06711636 eV
energy without entropy = -1607.04642745 energy(sigma->0) = -1607.06022006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.1442417E+04 (-0.4055895E+03)
number of electron 135.9999978 magnetization 1.8876979
augmentation part -6.8476041 magnetization 1.8204896
Broyden mixing:
rms(total) = 0.94275E+00 rms(broyden)= 0.40127E+00
rms(prec ) = 0.41204E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
4.8588 1.8888 1.3022 1.3022 0.6759 0.6759 0.0369 0.4305 0.4305 0.4730
0.4165 0.1278 0.0005 0.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12516.01783662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.05586617
PAW double counting = 12680.67092227 -12122.58435228
entropy T*S EENTRO = 0.02533585
eigenvalues EBANDS = -715.02305454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.64995170 eV
energy without entropy = -164.67528755 energy(sigma->0) = -164.65839698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.6980022E+01 (-0.1425229E+01)
number of electron 135.9999977 magnetization 1.4017916
augmentation part -6.8917051 magnetization 1.3661168
Broyden mixing:
rms(total) = 0.28008E+00 rms(broyden)= 0.22259E+00
rms(prec ) = 0.24195E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
5.3634 2.0512 2.0512 1.0220 0.0369 0.6713 0.6713 0.5382 0.5382 0.5587
0.4577 0.4577 0.1287 0.0153 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12511.10794233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.50815211
PAW double counting = 13082.07355927 -12524.62354569
entropy T*S EENTRO = 0.02511589
eigenvalues EBANDS = -722.82390832
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.62997349 eV
energy without entropy = -171.65508938 energy(sigma->0) = -171.63834545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2393615E+01 (-0.2360615E+00)
number of electron 135.9999977 magnetization 1.0814105
augmentation part -6.8904179 magnetization 1.0487064
Broyden mixing:
rms(total) = 0.29048E+00 rms(broyden)= 0.28815E+00
rms(prec ) = 0.31139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
5.9016 2.0999 2.0999 1.2573 0.0369 0.8005 0.7113 0.7113 0.4877 0.4877
0.6330 0.4612 0.4612 0.1287 0.0153 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12503.04293335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.51189371
PAW double counting = 13032.89650349 -12474.97721520
entropy T*S EENTRO = 0.02526471
eigenvalues EBANDS = -732.74821434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02358860 eV
energy without entropy = -174.04885330 energy(sigma->0) = -174.03201017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.5688054E+01 (-0.1079474E+01)
number of electron 135.9999974 magnetization 0.9591797
augmentation part -6.8865952 magnetization 0.9205142
Broyden mixing:
rms(total) = 0.47380E+00 rms(broyden)= 0.47351E+00
rms(prec ) = 0.49543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
5.9508 1.9840 1.9840 1.3951 0.4984 0.4984 0.7563 0.6965 0.6965 0.6526
0.4602 0.4602 0.0369 0.1288 0.1181 0.0153 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12497.55835211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.01437869
PAW double counting = 12909.18221277 -12351.16170797
entropy T*S EENTRO = 0.02587486
eigenvalues EBANDS = -743.52019110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.71164243 eV
energy without entropy = -179.73751730 energy(sigma->0) = -179.72026739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2676
total energy-change (2. order) :-0.1833549E+05 (-0.1671826E+05)
number of electron 136.0000023 magnetization 0.9407642
augmentation part -6.7409037 magnetization -12.2570705
Broyden mixing:
rms(total) = 0.78853E+01 rms(broyden)= 0.77308E+01
rms(prec ) = 0.80151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
5.9686 1.9727 1.9727 1.4020 0.4997 0.4997 0.7474 0.6901 0.6901 0.6690
0.4614 0.4614 0.0369 0.1285 0.1407 0.0153 0.0005 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12498.59945147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.03400995
PAW double counting = 12851.68283529 -12294.20288349
entropy T*S EENTRO = -0.02079437
eigenvalues EBANDS = -19077.35815314
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18515.19755733 eV
energy without entropy = -18515.17676296 energy(sigma->0) = -18515.19062588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.1837444E+05 (-0.5574944E+03)
number of electron 135.9999979 magnetization 1.4080184
augmentation part -6.7643202 magnetization -7.2099906
Broyden mixing:
rms(total) = 0.16001E+01 rms(broyden)= 0.10169E+01
rms(prec ) = 0.10439E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
5.9165 2.0044 2.0044 1.3944 0.7821 0.7821 0.4989 0.4989 0.6184 0.6184
0.4585 0.4585 0.0369 0.1285 0.1411 0.0213 0.0153 0.0012 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12498.97557842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.86385334
PAW double counting = 12851.43358694 -12293.54582835
entropy T*S EENTRO = -0.00716633
eigenvalues EBANDS = -708.13656392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.76050361 eV
energy without entropy = -140.75333729 energy(sigma->0) = -140.75811484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.3352097E+02 (-0.1511207E+02)
number of electron 135.9999976 magnetization 0.7535500
augmentation part -6.8530896 magnetization 0.6747703
Broyden mixing:
rms(total) = 0.40032E+00 rms(broyden)= 0.31361E+00
rms(prec ) = 0.33602E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
6.0690 2.0578 2.0578 1.2219 0.7584 0.7083 0.7083 0.6645 0.4906 0.4906
0.4570 0.4570 0.0369 0.1287 0.1775 0.1775 0.0582 0.0153 0.0011 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12497.85656659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.68397748
PAW double counting = 12973.83387183 -12415.96363033
entropy T*S EENTRO = 0.03294419
eigenvalues EBANDS = -737.97901466
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.28147325 eV
energy without entropy = -174.31441743 energy(sigma->0) = -174.29245464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.4272651E+03 (-0.4300056E+03)
number of electron 136.0000016 magnetization 0.7559419
augmentation part -6.8348728 magnetization -1.6709455
Broyden mixing:
rms(total) = 0.60047E+01 rms(broyden)= 0.58988E+01
rms(prec ) = 0.61732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
6.0677 2.0636 2.0636 1.2117 0.7749 0.7062 0.7062 0.6585 0.4899 0.4899
0.4569 0.4569 0.0369 0.1798 0.1798 0.1287 0.0576 0.0153 0.0039 0.0011
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12494.82718486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.19255811
PAW double counting = 13050.11631041 -12492.35620256
entropy T*S EENTRO = -0.01329020
eigenvalues EBANDS = -1167.60856666
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -601.54659218 eV
energy without entropy = -601.53330198 energy(sigma->0) = -601.54216211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) : 0.4250598E+03 (-0.3741660E+03)
number of electron 135.9999978 magnetization 0.8007716
augmentation part -6.8210904 magnetization -1.0708803
Broyden mixing:
rms(total) = 0.16423E+01 rms(broyden)= 0.13511E+01
rms(prec ) = 0.13944E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7707
6.0851 2.1029 2.1029 1.1976 0.7839 0.7839 0.6293 0.6293 0.4753 0.4753
0.4641 0.4641 0.0369 0.2065 0.2065 0.1285 0.1134 0.0494 0.0153 0.0026
0.0011 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12494.96038783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.85959180
PAW double counting = 13056.61351318 -12499.07354491
entropy T*S EENTRO = -0.03822195
eigenvalues EBANDS = -745.50349768
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.48683119 eV
energy without entropy = -176.44860924 energy(sigma->0) = -176.47409054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7437294E+01 (-0.1349839E+02)
number of electron 135.9999978 magnetization 0.9041085
augmentation part -6.8909248 magnetization -0.2818994
Broyden mixing:
rms(total) = 0.44233E+00 rms(broyden)= 0.39394E+00
rms(prec ) = 0.41943E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7714
6.1218 2.0880 2.0880 1.3447 0.8507 0.8507 0.6479 0.5192 0.5192 0.5169
0.4532 0.4532 0.3936 0.2502 0.2502 0.0369 0.1289 0.1568 0.0522 0.0153
0.0026 0.0011 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12493.49515832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.99558238
PAW double counting = 13072.45715001 -12514.85951071
entropy T*S EENTRO = -0.02152139
eigenvalues EBANDS = -736.46981464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.04953763 eV
energy without entropy = -169.02801624 energy(sigma->0) = -169.04236384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.5544626E+01 (-0.2204749E+01)
number of electron 135.9999977 magnetization 0.7864940
augmentation part -6.8976089 magnetization 0.7478136
Broyden mixing:
rms(total) = 0.23913E+00 rms(broyden)= 0.23402E+00
rms(prec ) = 0.25240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7962
6.3369 2.0596 2.0596 1.4243 1.4243 0.6869 0.6869 0.5496 0.5496 0.5253
0.5253 0.5162 0.5162 0.3829 0.0369 0.2365 0.2365 0.1289 0.1556 0.0521
0.0153 0.0026 0.0011 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12487.65388068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.53905741
PAW double counting = 12959.15163363 -12401.47390885
entropy T*S EENTRO = 0.02445130
eigenvalues EBANDS = -747.43830168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.59416389 eV
energy without entropy = -174.61861519 energy(sigma->0) = -174.60231432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.1429602E+01 (-0.5510029E+00)
number of electron 135.9999976 magnetization 0.7697254
augmentation part -6.9016094 magnetization 0.7379006
Broyden mixing:
rms(total) = 0.27341E+00 rms(broyden)= 0.27307E+00
rms(prec ) = 0.29135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8121
6.3837 2.1105 2.1105 1.6247 1.6247 0.6846 0.6846 0.7064 0.7064 0.4764
0.4764 0.4910 0.4910 0.4230 0.4230 0.0369 0.2441 0.2441 0.1288 0.1603
0.0521 0.0153 0.0026 0.0011 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12484.41946396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69624576
PAW double counting = 12935.07497220 -12377.31803599
entropy T*S EENTRO = 0.02500571
eigenvalues EBANDS = -752.02489780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.02376580 eV
energy without entropy = -176.04877151 energy(sigma->0) = -176.03210104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2463322E+00 (-0.2775886E+00)
number of electron 135.9999976 magnetization 0.7892066
augmentation part -6.9001050 magnetization 0.7547842
Broyden mixing:
rms(total) = 0.34329E+00 rms(broyden)= 0.34315E+00
rms(prec ) = 0.35696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
6.3308 2.3073 2.3073 1.5392 1.5392 0.6929 0.6929 0.7081 0.7081 0.4652
0.4652 0.4793 0.4793 0.4227 0.4227 0.2462 0.2462 0.0369 0.1613 0.1288
0.0656 0.0521 0.0153 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12483.80341693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72914659
PAW double counting = 12915.05419333 -12357.98931296
entropy T*S EENTRO = 0.02526417
eigenvalues EBANDS = -752.16257882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.27009800 eV
energy without entropy = -176.29536218 energy(sigma->0) = -176.27851939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4518225E+02 (-0.5362392E+03)
number of electron 135.9999984 magnetization 0.7894107
augmentation part -7.0069026 magnetization 0.3491216
Broyden mixing:
rms(total) = 0.97306E+00 rms(broyden)= 0.97251E+00
rms(prec ) = 0.12199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7580
6.3522 2.1357 2.1357 1.6078 1.6078 0.7783 0.7236 0.7236 0.6576 0.4924
0.4924 0.4498 0.4498 0.4037 0.4037 0.2467 0.2467 0.0369 0.1705 0.1289
0.1420 0.0521 0.0153 0.0079 0.0026 0.0011 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12483.76848155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74080981
PAW double counting = 12955.63751628 -12461.01733929
entropy T*S EENTRO = -0.03854281
eigenvalues EBANDS = -734.85958801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.45234540 eV
energy without entropy = -221.41380258 energy(sigma->0) = -221.43949779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) :-0.1303064E+04 (-0.1285325E+04)
number of electron 135.9999995 magnetization 0.7922772
augmentation part -6.7958603 magnetization 2.6071908
Broyden mixing:
rms(total) = 0.75799E+01 rms(broyden)= 0.74970E+01
rms(prec ) = 0.77710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
6.3585 2.0880 2.0880 1.6443 1.6443 0.7764 0.7172 0.7172 0.6675 0.4944
0.4944 0.4543 0.4543 0.4001 0.4001 0.2469 0.2469 0.0369 0.1674 0.1289
0.1365 0.0521 0.0153 0.0099 0.0026 0.0005 0.0004 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12483.77678604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72867627
PAW double counting = 12928.87100295 -12371.88492001
entropy T*S EENTRO = -0.02349309
eigenvalues EBANDS = -2100.30835929
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1524.51633196 eV
energy without entropy = -1524.49283887 energy(sigma->0) = -1524.50850093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.1357765E+04 (-0.4159040E+03)
number of electron 135.9999977 magnetization 0.6578858
augmentation part -6.8642951 magnetization 0.2081339
Broyden mixing:
rms(total) = 0.95464E+00 rms(broyden)= 0.31542E+00
rms(prec ) = 0.32208E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
6.3606 2.2478 2.2478 1.5592 1.5592 0.7199 0.7199 0.7098 0.7098 0.4965
0.4965 0.4528 0.4528 0.3925 0.3925 0.2465 0.2465 0.1993 0.1539 0.1289
0.0369 0.0521 0.0153 0.0112 0.0112 0.0023 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12483.96556407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.41152492
PAW double counting = 12926.03773810 -12368.26813159
entropy T*S EENTRO = 0.00567631
eigenvalues EBANDS = -746.48444209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.75134848 eV
energy without entropy = -166.75702478 energy(sigma->0) = -166.75324058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.6278938E+01 (-0.1267461E+01)
number of electron 135.9999977 magnetization 0.6446479
augmentation part -6.9050641 magnetization 0.6216536
Broyden mixing:
rms(total) = 0.24557E+00 rms(broyden)= 0.16850E+00
rms(prec ) = 0.18363E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
6.3437 2.4921 2.4921 1.4338 1.4338 0.6809 0.6809 0.6928 0.6928 0.4923
0.4923 0.4983 0.4983 0.3949 0.3949 0.3856 0.3856 0.2367 0.2367 0.0369
0.1591 0.1288 0.0414 0.0521 0.0153 0.0083 0.0030 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12480.48107059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55820303
PAW double counting = 13095.34563867 -12537.45177845
entropy T*S EENTRO = 0.02482337
eigenvalues EBANDS = -753.24459652
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.03028675 eV
energy without entropy = -173.05511012 energy(sigma->0) = -173.03856121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.4916061E+01 (-0.1315379E+03)
number of electron 135.9999983 magnetization 0.6413606
augmentation part -7.0032564 magnetization 0.5555655
Broyden mixing:
rms(total) = 0.96025E+00 rms(broyden)= 0.95958E+00
rms(prec ) = 0.12021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
6.3439 2.4924 2.4924 1.4340 1.4340 0.6800 0.6800 0.6931 0.6931 0.4922
0.4922 0.4984 0.4984 0.3939 0.3939 0.3869 0.3869 0.2367 0.2367 0.1591
0.1288 0.0369 0.0416 0.0521 0.0153 0.0083 0.0030 0.0029 0.0026 0.0005
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.38378629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88542790
PAW double counting = 13109.33547907 -12571.37163020
entropy T*S EENTRO = -0.05045003
eigenvalues EBANDS = -739.92543196
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94634752 eV
energy without entropy = -177.89589749 energy(sigma->0) = -177.92953084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) : 0.5673476E+01 (-0.2025610E+00)
number of electron 135.9999981 magnetization 0.6103286
augmentation part -6.9639829 magnetization 0.9347717
Broyden mixing:
rms(total) = 0.81996E+00 rms(broyden)= 0.81989E+00
rms(prec ) = 0.93762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
6.3530 2.5208 2.5208 1.4608 1.4608 0.7071 0.7071 0.6975 0.6975 0.5002
0.5002 0.4978 0.4978 0.4250 0.4250 0.3406 0.3406 0.2386 0.2386 0.0899
0.0369 0.1859 0.1288 0.1577 0.0390 0.0521 0.0153 0.0084 0.0030 0.0026
0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.49154638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88101318
PAW double counting = 13103.96271011 -12560.00150251
entropy T*S EENTRO = -0.02198370
eigenvalues EBANDS = -740.17443535
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.27287122 eV
energy without entropy = -172.25088751 energy(sigma->0) = -172.26554331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.1320082E+01 (-0.1222683E+02)
number of electron 135.9999978 magnetization 0.6027737
augmentation part -6.9049134 magnetization 0.5950054
Broyden mixing:
rms(total) = 0.31656E+00 rms(broyden)= 0.31552E+00
rms(prec ) = 0.34124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6708
6.3603 2.5185 2.5185 1.4862 1.4862 0.6940 0.6940 0.7037 0.7037 0.5172
0.5172 0.4855 0.4855 0.4756 0.4756 0.3123 0.3123 0.2447 0.2447 0.1999
0.1999 0.1581 0.1288 0.0369 0.0536 0.0391 0.0521 0.0153 0.0084 0.0030
0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12479.92625182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84501276
PAW double counting = 13083.38460952 -12525.51025017
entropy T*S EENTRO = 0.02958136
eigenvalues EBANDS = -754.06052961
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.59295368 eV
energy without entropy = -173.62253503 energy(sigma->0) = -173.60281413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.9063601E+00 (-0.1154983E+01)
number of electron 135.9999977 magnetization 0.6179554
augmentation part -6.9072640 magnetization 0.5983065
Broyden mixing:
rms(total) = 0.21769E+00 rms(broyden)= 0.21762E+00
rms(prec ) = 0.23442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
6.2931 2.6125 2.6125 1.4224 1.4224 1.0386 0.8762 0.8762 0.6537 0.6537
0.6127 0.5522 0.5522 0.4901 0.4901 0.3764 0.3764 0.3576 0.2388 0.2388
0.1994 0.1994 0.1582 0.1288 0.0369 0.0480 0.0391 0.0521 0.0153 0.0084
0.0030 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12479.58940923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86868071
PAW double counting = 13052.74279474 -12494.89499844
entropy T*S EENTRO = 0.02521173
eigenvalues EBANDS = -755.24913163
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.49931374 eV
energy without entropy = -174.52452547 energy(sigma->0) = -174.50771765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) : 0.4969744E+00 (-0.5382525E-01)
number of electron 135.9999977 magnetization 0.5907460
augmentation part -6.9083857 magnetization 0.5715002
Broyden mixing:
rms(total) = 0.21838E+00 rms(broyden)= 0.21837E+00
rms(prec ) = 0.23417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
6.2526 3.1574 1.7798 1.7798 1.5671 0.9825 0.9825 0.9484 0.6721 0.6721
0.6328 0.5733 0.5733 0.4729 0.4729 0.4212 0.4212 0.3257 0.3257 0.2391
0.2391 0.2057 0.2057 0.1581 0.1288 0.0369 0.0480 0.0391 0.0521 0.0153
0.0084 0.0030 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.80521703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90575905
PAW double counting = 12986.47458045 -12428.66855513
entropy T*S EENTRO = 0.02540924
eigenvalues EBANDS = -755.45769768
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00233939 eV
energy without entropy = -174.02774862 energy(sigma->0) = -174.01080913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5332632E+01 (-0.1036496E+02)
number of electron 135.9999980 magnetization 0.5948277
augmentation part -6.9164830 magnetization 0.5852615
Broyden mixing:
rms(total) = 0.55282E+00 rms(broyden)= 0.55270E+00
rms(prec ) = 0.57533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
6.2611 3.1551 2.0408 2.0408 1.1832 1.0218 1.0218 0.9981 0.6541 0.6541
0.6099 0.5764 0.5764 0.4739 0.4739 0.4249 0.4249 0.3514 0.3514 0.2391
0.2391 0.2048 0.2048 0.1581 0.1288 0.0369 0.0480 0.0391 0.0521 0.0287
0.0153 0.0084 0.0030 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.13985876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92301370
PAW double counting = 12953.77288686 -12395.99547716
entropy T*S EENTRO = 0.02548830
eigenvalues EBANDS = -750.74463244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.66970711 eV
energy without entropy = -168.69519540 energy(sigma->0) = -168.67820321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.5965910E+01 (-0.4292072E+01)
number of electron 135.9999977 magnetization 0.5725734
augmentation part -6.9071382 magnetization 0.5539163
Broyden mixing:
rms(total) = 0.19253E+00 rms(broyden)= 0.19217E+00
rms(prec ) = 0.20863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
6.2717 3.1210 1.9820 1.9820 1.4177 1.0069 1.0069 0.8677 0.6528 0.6528
0.6345 0.5746 0.5746 0.4773 0.4773 0.4347 0.4347 0.3218 0.3218 0.2392
0.2392 0.2090 0.2090 0.1288 0.1579 0.1475 0.0369 0.0480 0.0521 0.0391
0.0302 0.0153 0.0084 0.0030 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.24712088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91535796
PAW double counting = 12946.31000259 -12388.50089113
entropy T*S EENTRO = 0.02542697
eigenvalues EBANDS = -756.64257601
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.63561662 eV
energy without entropy = -174.66104359 energy(sigma->0) = -174.64409228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.2567478E+00 (-0.1154487E+00)
number of electron 135.9999977 magnetization 0.5581093
augmentation part -6.9061527 magnetization 0.5404847
Broyden mixing:
rms(total) = 0.20761E+00 rms(broyden)= 0.20758E+00
rms(prec ) = 0.22414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
6.2570 3.1003 1.9977 1.9977 1.8063 0.9184 0.9184 0.9090 0.9090 0.7830
0.6023 0.6023 0.5028 0.5028 0.5783 0.5177 0.5177 0.3819 0.3819 0.3839
0.2989 0.2392 0.2392 0.2036 0.2036 0.1581 0.1288 0.0369 0.0480 0.0391
0.0521 0.0306 0.0153 0.0084 0.0030 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.36844903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91296899
PAW double counting = 12942.88805271 -12385.11525008
entropy T*S EENTRO = 0.02536168
eigenvalues EBANDS = -756.74401047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.89236438 eV
energy without entropy = -174.91772606 energy(sigma->0) = -174.90081828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.7220936E+01 (-0.8135317E+02)
number of electron 135.9999977 magnetization 0.5590651
augmentation part -6.9169886 magnetization 0.5563024
Broyden mixing:
rms(total) = 0.52486E+00 rms(broyden)= 0.52469E+00
rms(prec ) = 0.54738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
6.2566 3.1396 1.9723 1.9723 1.8690 0.9309 0.9309 0.8932 0.8932 0.7872
0.6029 0.6029 0.5032 0.5032 0.5489 0.5489 0.5095 0.3828 0.3828 0.3850
0.3015 0.2392 0.2392 0.2036 0.2036 0.1581 0.1288 0.0369 0.0480 0.0391
0.0521 0.0306 0.0153 0.0084 0.0060 0.0030 0.0005 0.0026 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.29849425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91309010
PAW double counting = 12894.53334727 -12336.54661749
entropy T*S EENTRO = 0.02899702
eigenvalues EBANDS = -749.81047100
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.67142875 eV
energy without entropy = -167.70042577 energy(sigma->0) = -167.68109442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.7403725E-01 (-0.1793376E+00)
number of electron 135.9999977 magnetization 0.5570238
augmentation part -6.9173613 magnetization 0.5624483
Broyden mixing:
rms(total) = 0.52394E+00 rms(broyden)= 0.52393E+00
rms(prec ) = 0.54681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
6.2529 3.1411 1.9793 1.9793 1.8541 0.9326 0.9326 0.8981 0.8981 0.7862
0.6034 0.6034 0.5006 0.5006 0.5504 0.5504 0.5090 0.3830 0.3830 0.3850
0.3017 0.2392 0.2392 0.2036 0.2036 0.1581 0.1288 0.0369 0.0480 0.0391
0.0521 0.0306 0.0153 0.0123 0.0123 0.0084 0.0030 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.37140089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90474750
PAW double counting = 12894.21315289 -12335.96798169
entropy T*S EENTRO = 0.03273003
eigenvalues EBANDS = -749.93404413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.59739150 eV
energy without entropy = -167.63012153 energy(sigma->0) = -167.60830151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.1471046E-01 (-0.1082425E-01)
number of electron 135.9999977 magnetization 0.5590933
augmentation part -6.9169373 magnetization 0.5606935
Broyden mixing:
rms(total) = 0.52366E+00 rms(broyden)= 0.52366E+00
rms(prec ) = 0.54517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6442
6.2576 3.1407 1.9823 1.9823 1.8534 0.9313 0.9313 0.8896 0.8896 0.7863
0.6061 0.6061 0.5046 0.5046 0.5495 0.5495 0.5036 0.3832 0.3832 0.3882
0.3007 0.2392 0.2392 0.2036 0.2036 0.1581 0.1288 0.0480 0.0369 0.0521
0.0391 0.0306 0.0271 0.0271 0.0236 0.0153 0.0084 0.0030 0.0026 0.0005
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.36272819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90171161
PAW double counting = 12894.83389686 -12336.41798276
entropy T*S EENTRO = 0.03286616
eigenvalues EBANDS = -750.13134224
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.61210196 eV
energy without entropy = -167.64496812 energy(sigma->0) = -167.62305735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) :-0.7573777E-02 (-0.3446280E-01)
number of electron 135.9999977 magnetization 0.5581418
augmentation part -6.9177631 magnetization 0.5597778
Broyden mixing:
rms(total) = 0.52269E+00 rms(broyden)= 0.52268E+00
rms(prec ) = 0.54622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
6.2557 3.1427 1.9920 1.9920 1.8308 0.9364 0.9364 0.8945 0.8945 0.7991
0.6009 0.6009 0.5495 0.5495 0.5026 0.5026 0.5037 0.3830 0.3830 0.3835
0.3058 0.2392 0.2392 0.2035 0.2035 0.1581 0.1288 0.0582 0.0582 0.0480
0.0369 0.0489 0.0489 0.0521 0.0391 0.0306 0.0153 0.0084 0.0030 0.0026
0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.40654129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89934828
PAW double counting = 12894.33257321 -12336.21067346
entropy T*S EENTRO = 0.03063229
eigenvalues EBANDS = -749.80121802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.61967574 eV
energy without entropy = -167.65030803 energy(sigma->0) = -167.62988650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.6808552E+01 (-0.6217386E+01)
number of electron 135.9999977 magnetization 0.5736514
augmentation part -6.9058779 magnetization 0.5567300
Broyden mixing:
rms(total) = 0.25119E+00 rms(broyden)= 0.25074E+00
rms(prec ) = 0.26932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
6.2425 3.1665 1.9731 1.9731 1.8718 0.9469 0.9469 0.9131 0.9131 0.8116
0.5929 0.5929 0.5033 0.5033 0.5473 0.5473 0.5065 0.3817 0.3817 0.3829
0.2939 0.2391 0.2391 0.2035 0.2035 0.1581 0.1288 0.0562 0.0562 0.0480
0.0560 0.0560 0.0369 0.0306 0.0580 0.0391 0.0521 0.0153 0.0084 0.0030
0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.42032401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89991759
PAW double counting = 12893.16541085 -12335.29619451
entropy T*S EENTRO = 0.02543775
eigenvalues EBANDS = -756.33754039
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.42822811 eV
energy without entropy = -174.45366585 energy(sigma->0) = -174.43670736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.4311799E+00 (-0.4253823E+00)
number of electron 135.9999977 magnetization 0.5414683
augmentation part -6.9058251 magnetization 0.5235279
Broyden mixing:
rms(total) = 0.19619E+00 rms(broyden)= 0.19618E+00
rms(prec ) = 0.21190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
6.2190 3.3304 2.2661 2.2661 1.6037 1.0155 1.0155 0.9542 0.9542 0.8760
0.5555 0.5555 0.5490 0.5490 0.5744 0.4063 0.4063 0.4939 0.4352 0.4352
0.3655 0.3655 0.2392 0.2392 0.2618 0.2033 0.2033 0.1581 0.1288 0.0560
0.0560 0.0480 0.0369 0.0534 0.0534 0.0306 0.0391 0.0521 0.0153 0.0084
0.0030 0.0026 0.0005 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12478.22557607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91280331
PAW double counting = 12873.63129149 -12315.80536603
entropy T*S EENTRO = 0.02552580
eigenvalues EBANDS = -756.90737971
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.85940803 eV
energy without entropy = -174.88493383 energy(sigma->0) = -174.86791663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) :-0.8414486E+00 (-0.1614285E+01)
number of electron 135.9999974 magnetization 0.5298274
augmentation part -6.9030094 magnetization 0.5122390
Broyden mixing:
rms(total) = 0.43833E+00 rms(broyden)= 0.43797E+00
rms(prec ) = 0.45859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5867
6.0762 3.0239 2.0469 2.0469 0.9677 0.9677 0.9431 0.9431 0.5567 0.5567
0.5447 0.5560 0.5111 0.5111 0.3546 0.3546 0.3281 0.3281 0.2033 0.2033
0.2716 0.2064 0.2064 0.1933 0.0768 0.0503 0.0503 0.0793 0.0793 0.0531
0.0531 0.0527 0.0258 0.0143 0.0172 0.0086 0.0026 0.0021 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12477.67136330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92409948
PAW double counting = 12832.12503343 -12274.25822941
entropy T*S EENTRO = 0.02547943
eigenvalues EBANDS = -758.33257710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.70085663 eV
energy without entropy = -175.72633606 energy(sigma->0) = -175.70934977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1746
total energy-change (2. order) : 0.1420050E+01 (-0.1537053E+01)
number of electron 135.9999977 magnetization 0.5212965
augmentation part -6.9076649 magnetization 0.5149813
Broyden mixing:
rms(total) = 0.16814E+00 rms(broyden)= 0.16752E+00
rms(prec ) = 0.18497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5923
6.0806 3.0508 2.0529 2.0529 0.9771 0.9771 0.9645 0.9645 0.6586 0.5918
0.5918 0.5459 0.5533 0.5025 0.5025 0.3581 0.3581 0.3265 0.3265 0.2046
0.2046 0.2657 0.2074 0.2074 0.1956 0.0589 0.0589 0.0503 0.0788 0.0788
0.0540 0.0540 0.0516 0.0270 0.0246 0.0148 0.0087 0.0026 0.0015 0.0005
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12475.86199139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99564402
PAW double counting = 12878.84040068 -12320.77338739
entropy T*S EENTRO = 0.02534912
eigenvalues EBANDS = -758.85043345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.28080665 eV
energy without entropy = -174.30615577 energy(sigma->0) = -174.28925636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.9017576E+00 (-0.3504167E-01)
number of electron 135.9999977 magnetization 0.5102605
augmentation part -6.9039982 magnetization 0.5021794
Broyden mixing:
rms(total) = 0.19394E+00 rms(broyden)= 0.19391E+00
rms(prec ) = 0.21281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
6.0408 3.2958 2.1215 2.1215 1.4838 0.9716 0.9716 0.8620 0.8620 0.6187
0.6187 0.6220 0.5607 0.5556 0.4907 0.4907 0.3496 0.3496 0.3258 0.3258
0.2050 0.2050 0.2712 0.2061 0.2061 0.1958 0.0655 0.0655 0.0754 0.0754
0.0554 0.0554 0.0406 0.0519 0.0269 0.0259 0.0145 0.0086 0.0026 0.0016
0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12476.20273510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98656096
PAW double counting = 12879.55318754 -12321.48783551
entropy T*S EENTRO = 0.02539952
eigenvalues EBANDS = -759.41891956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.18256427 eV
energy without entropy = -175.20796379 energy(sigma->0) = -175.19103078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.1204855E+01 (-0.5192659E-01)
number of electron 135.9999976 magnetization 0.5038096
augmentation part -6.9022114 magnetization 0.4953366
Broyden mixing:
rms(total) = 0.22502E+00 rms(broyden)= 0.22501E+00
rms(prec ) = 0.24664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
6.0409 3.3064 2.0357 2.0357 1.6747 0.9580 0.9580 0.9231 0.9231 0.6219
0.6219 0.6152 0.6152 0.5756 0.5100 0.4595 0.4595 0.3577 0.3577 0.3372
0.3372 0.1976 0.1976 0.2673 0.2097 0.2097 0.1955 0.0664 0.0664 0.0795
0.0795 0.0533 0.0533 0.0398 0.0520 0.0270 0.0275 0.0145 0.0084 0.0026
0.0020 0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12476.61439870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97545604
PAW double counting = 12881.45173765 -12323.16514159
entropy T*S EENTRO = 0.02549701
eigenvalues EBANDS = -760.44455709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.38741896 eV
energy without entropy = -176.41291597 energy(sigma->0) = -176.39591796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) : 0.1394020E+01 (-0.9514310E-01)
number of electron 135.9999977 magnetization 0.4890741
augmentation part -6.9035639 magnetization 0.4810631
Broyden mixing:
rms(total) = 0.18510E+00 rms(broyden)= 0.18509E+00
rms(prec ) = 0.20348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6220
6.0333 3.2901 2.0853 2.0853 1.7765 1.1667 0.9656 0.9656 0.7979 0.7979
0.5998 0.5998 0.6328 0.5619 0.5264 0.4946 0.4946 0.3673 0.3673 0.2178
0.2178 0.2995 0.2995 0.3048 0.2697 0.1920 0.1920 0.1935 0.0660 0.0660
0.0399 0.0837 0.0837 0.0479 0.0479 0.0535 0.0260 0.0292 0.0146 0.0084
0.0026 0.0018 0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12476.47282684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97851047
PAW double counting = 12869.12536226 -12311.22229727
entropy T*S EENTRO = 0.02550787
eigenvalues EBANDS = -758.80553464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.99339930 eV
energy without entropy = -175.01890717 energy(sigma->0) = -175.00190193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.4702292E+01 (-0.3830909E+01)
number of electron 135.9999976 magnetization 0.4535626
augmentation part -6.9107556 magnetization 0.4505505
Broyden mixing:
rms(total) = 0.37145E+00 rms(broyden)= 0.37122E+00
rms(prec ) = 0.38462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4602
3.2331 1.9332 1.9332 1.8514 1.0136 1.0136 0.6278 0.6278 0.6303 0.5787
0.4377 0.4377 0.4655 0.4655 0.3702 0.3702 0.2913 0.2913 0.2602 0.2602
0.1468 0.1468 0.1819 0.1819 0.1299 0.1299 0.0858 0.0654 0.0654 0.0500
0.0271 0.0271 0.0284 0.0169 0.0131 0.0131 0.0026 0.0016 0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12475.56987400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00730041
PAW double counting = 12856.70276702 -12298.71284371
entropy T*S EENTRO = 0.02563331
eigenvalues EBANDS = -755.06438931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.29110730 eV
energy without entropy = -170.31674061 energy(sigma->0) = -170.29965174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) :-0.4327160E+01 (-0.2067287E+01)
number of electron 135.9999977 magnetization 0.4308055
augmentation part -6.9061172 magnetization 0.4236934
Broyden mixing:
rms(total) = 0.17285E+00 rms(broyden)= 0.17258E+00
rms(prec ) = 0.19076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4634
3.1914 2.2538 1.8502 1.8502 1.0254 1.0254 0.6094 0.6094 0.6303 0.5732
0.4822 0.4822 0.4757 0.4757 0.3860 0.3860 0.3127 0.3127 0.2627 0.2627
0.1671 0.1671 0.2040 0.2040 0.1496 0.1320 0.1320 0.0829 0.0584 0.0584
0.0436 0.0296 0.0296 0.0282 0.0169 0.0221 0.0099 0.0026 0.0011 0.0004
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12475.36176578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00318181
PAW double counting = 12843.36469665 -12285.38035779
entropy T*S EENTRO = 0.02562196
eigenvalues EBANDS = -759.59818082
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.61826777 eV
energy without entropy = -174.64388974 energy(sigma->0) = -174.62680843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.8216313E-02 (-0.4543716E-01)
number of electron 135.9999977 magnetization 0.4211217
augmentation part -6.9052682 magnetization 0.4135298
Broyden mixing:
rms(total) = 0.16520E+00 rms(broyden)= 0.16519E+00
rms(prec ) = 0.18323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4704
3.2027 2.3123 1.8245 1.8245 1.0327 1.0327 0.7012 0.7012 0.6699 0.6270
0.5561 0.4586 0.4586 0.4390 0.4390 0.3792 0.3792 0.3367 0.2809 0.2809
0.1690 0.1690 0.2573 0.1786 0.1786 0.1569 0.1569 0.1595 0.0882 0.0619
0.0619 0.0461 0.0276 0.0276 0.0282 0.0170 0.0207 0.0102 0.0026 0.0011
0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12475.21392666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01128463
PAW double counting = 12833.97482173 -12276.03141812
entropy T*S EENTRO = 0.02562484
eigenvalues EBANDS = -759.68876843
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.61005146 eV
energy without entropy = -174.63567630 energy(sigma->0) = -174.61859308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.6060203E-01 (-0.8248377E-03)
number of electron 135.9999977 magnetization 0.4103398
augmentation part -6.9051723 magnetization 0.4026080
Broyden mixing:
rms(total) = 0.16856E+00 rms(broyden)= 0.16856E+00
rms(prec ) = 0.18669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4854
3.2259 2.2545 1.8272 1.8272 1.0418 1.0418 0.7709 0.7709 0.8010 0.6938
0.6202 0.5904 0.4997 0.4997 0.4475 0.4475 0.3846 0.3846 0.3379 0.2843
0.2843 0.1740 0.1740 0.2790 0.1820 0.1820 0.1625 0.1465 0.1465 0.0844
0.0591 0.0591 0.0468 0.0297 0.0297 0.0283 0.0167 0.0201 0.0102 0.0026
0.0012 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12475.20339223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01406420
PAW double counting = 12832.23856885 -12274.28261617
entropy T*S EENTRO = 0.02561285
eigenvalues EBANDS = -759.76966239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.67065349 eV
energy without entropy = -174.69626634 energy(sigma->0) = -174.67919111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2843764E-01 (-0.5369003E-04)
number of electron 135.9999977 magnetization 0.3872488
augmentation part -6.9048847 magnetization 0.3795706
Broyden mixing:
rms(total) = 0.16939E+00 rms(broyden)= 0.16939E+00
rms(prec ) = 0.18752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5103
3.4159 2.1857 1.8005 1.8005 1.3024 1.3024 1.0097 1.0097 0.6872 0.6872
0.6741 0.6312 0.5440 0.4942 0.4942 0.4504 0.4504 0.3914 0.3914 0.3362
0.2838 0.2838 0.1712 0.1712 0.2727 0.1822 0.1822 0.1612 0.1485 0.1485
0.0834 0.0580 0.0580 0.0466 0.0309 0.0309 0.0282 0.0166 0.0207 0.0101
0.0026 0.0012 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12475.26210757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01318266
PAW double counting = 12829.13967500 -12271.18688218
entropy T*S EENTRO = 0.02559644
eigenvalues EBANDS = -759.73708997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.69909113 eV
energy without entropy = -174.72468757 energy(sigma->0) = -174.70762328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.4948656E-01 (-0.2714692E-03)
number of electron 135.9999977 magnetization 0.4246946
augmentation part -6.9045550 magnetization 0.4172422
Broyden mixing:
rms(total) = 0.17116E+00 rms(broyden)= 0.17116E+00
rms(prec ) = 0.18926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5066
3.3828 2.1307 1.7551 1.7551 0.8843 0.8843 0.8403 0.8403 0.8087 0.6648
0.6648 0.6057 0.5476 0.5476 0.4725 0.4725 0.3704 0.3704 0.3122 0.3122
0.1738 0.1738 0.0965 0.2148 0.2148 0.1875 0.0790 0.0790 0.1435 0.0996
0.0599 0.0314 0.0314 0.0275 0.0143 0.0061 0.0061 0.0025 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12475.34420140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00887387
PAW double counting = 12820.59634618 -12262.63853795
entropy T*S EENTRO = 0.02556840
eigenvalues EBANDS = -759.71377884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.74857769 eV
energy without entropy = -174.77414609 energy(sigma->0) = -174.75710049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.2909130E+05 (-0.2746869E+05)
number of electron 135.9998920 magnetization 0.4027839
augmentation part -6.7065574 magnetization -16.1362466
Broyden mixing:
rms(total) = 0.86576E+01 rms(broyden)= 0.85524E+01
rms(prec ) = 0.88165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4982
3.4791 2.1947 1.7634 1.7634 0.8823 0.8823 0.8869 0.8869 0.8158 0.6592
0.6592 0.6050 0.5475 0.5475 0.4538 0.4538 0.3689 0.3689 0.3066 0.3066
0.1685 0.1685 0.2364 0.2364 0.1355 0.1355 0.1334 0.0777 0.0650 0.0650
0.0432 0.0275 0.0264 0.0264 0.0195 0.0122 0.0122 0.0019 0.0024 0.0004
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12475.21881726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02156563
PAW double counting = 12846.28921762 -12287.45204004
entropy T*S EENTRO = 0.01022710
eigenvalues EBANDS = -29851.99446581
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29266.05254423 eV
energy without entropy = -29266.06277133 energy(sigma->0) = -29266.05595326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.2912728E+05 (-0.5966478E+03)
number of electron 136.0000107 magnetization 0.4538941
augmentation part -6.7462283 magnetization -9.4476711
Broyden mixing:
rms(total) = 0.17007E+01 rms(broyden)= 0.13176E+01
rms(prec ) = 0.13393E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
3.4750 2.1943 1.7629 1.7629 0.8865 0.8865 0.8859 0.8859 0.8157 0.6575
0.6575 0.6026 0.5462 0.5462 0.4572 0.4572 0.3657 0.3657 0.3038 0.3038
0.2406 0.2406 0.1700 0.1700 0.1370 0.1370 0.1357 0.0769 0.0679 0.0679
0.0436 0.0277 0.0289 0.0289 0.0207 0.0130 0.0130 0.0016 0.0026 0.0013
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12475.55661912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.70221674
PAW double counting = 12839.81857825 -12281.78281028
entropy T*S EENTRO = -0.00528467
eigenvalues EBANDS = -727.87680758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.77026034 eV
energy without entropy = -138.76497566 energy(sigma->0) = -138.76849878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.3197897E+02 (-0.1606345E+02)
number of electron 136.0000002 magnetization 0.3211792
augmentation part -6.8568230 magnetization -0.0447847
Broyden mixing:
rms(total) = 0.36004E+00 rms(broyden)= 0.28865E+00
rms(prec ) = 0.30411E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4772
3.4894 2.1936 1.7518 1.7518 0.8717 0.8717 0.8930 0.8930 0.8144 0.6574
0.6574 0.5965 0.5485 0.5485 0.4578 0.4578 0.3658 0.3658 0.3032 0.3032
0.2463 0.2463 0.1746 0.1746 0.1500 0.1367 0.1367 0.0633 0.0633 0.0522
0.0451 0.0451 0.0514 0.0514 0.0246 0.0197 0.0197 0.0123 0.0123 0.0026
0.0012 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12474.88395299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62058932
PAW double counting = 12890.36370840 -12332.42505721
entropy T*S EENTRO = -0.00378189
eigenvalues EBANDS = -756.51445730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.74923051 eV
energy without entropy = -170.74544862 energy(sigma->0) = -170.74796988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.2859913E+01 (-0.3798636E+01)
number of electron 135.9999975 magnetization 0.3017806
augmentation part -6.9018773 magnetization 0.2588532
Broyden mixing:
rms(total) = 0.17624E+00 rms(broyden)= 0.17104E+00
rms(prec ) = 0.18857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4826
3.5652 2.1907 1.7337 1.7337 0.8918 0.8918 0.6649 0.6649 0.8092 0.6109
0.6109 0.6517 0.6517 0.5985 0.5476 0.5476 0.4394 0.4394 0.3725 0.3725
0.3266 0.2866 0.2289 0.2289 0.1294 0.1294 0.1415 0.1415 0.1217 0.1217
0.0675 0.0826 0.0826 0.0323 0.0323 0.0257 0.0202 0.0202 0.0120 0.0120
0.0024 0.0012 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12474.47494718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00785390
PAW double counting = 13035.70304319 -12477.71233201
entropy T*S EENTRO = 0.02399738
eigenvalues EBANDS = -759.47595110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.60914383 eV
energy without entropy = -173.63314121 energy(sigma->0) = -173.61714296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.1257084E+01 (-0.2044112E+00)
number of electron 135.9999977 magnetization 0.2593605
augmentation part -6.9075205 magnetization 0.2427484
Broyden mixing:
rms(total) = 0.19961E+00 rms(broyden)= 0.19935E+00
rms(prec ) = 0.21749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4457
2.4500 1.7389 1.4814 1.0541 0.9232 0.9232 0.8180 0.5922 0.5922 0.6802
0.6802 0.4979 0.4979 0.6108 0.6016 0.4971 0.4971 0.3306 0.3306 0.3312
0.3023 0.1903 0.1903 0.2069 0.1891 0.0800 0.1294 0.1294 0.0670 0.0460
0.0460 0.0368 0.0368 0.0175 0.0161 0.0106 0.0016 0.0009 0.0009 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12474.35093073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03760311
PAW double counting = 13053.45633800 -12495.47677442
entropy T*S EENTRO = 0.02511987
eigenvalues EBANDS = -760.81727706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.86622765 eV
energy without entropy = -174.89134752 energy(sigma->0) = -174.87460094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.1494241E+01 (-0.2628733E+00)
number of electron 135.9999978 magnetization 0.2775359
augmentation part -6.9030811 magnetization 0.2618902
Broyden mixing:
rms(total) = 0.32152E+00 rms(broyden)= 0.32136E+00
rms(prec ) = 0.34205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4508
2.4880 1.9490 1.4610 1.0326 0.9335 0.9335 0.8141 0.6928 0.6928 0.4869
0.4869 0.5280 0.5280 0.6221 0.6066 0.4947 0.4947 0.4694 0.3628 0.3628
0.3264 0.3034 0.1932 0.1932 0.1956 0.2070 0.0890 0.1253 0.1253 0.0683
0.0491 0.0491 0.0337 0.0337 0.0197 0.0162 0.0091 0.0019 0.0006 0.0006
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8980.24711210
-Hartree energ DENC = -12474.40705811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03931646
PAW double counting = 13011.05356619 -12452.95957453
entropy T*S EENTRO = 0.02529033
eigenvalues EBANDS = -762.36827614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.36046892 eV
energy without entropy = -176.38575926 energy(sigma->0) = -176.36889903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
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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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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