vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 13:59:07
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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
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 = 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
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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.965 0.182 0.538- 17 1.98 28 2.54
2 0.292 0.941 0.679- 34 1.68 20 2.09
3 0.353 0.331 0.885- 18 1.47
4 0.823 0.319 0.062- 6 2.21
5 0.691 0.952 0.960- 24 2.44
6 0.906 0.237 0.188- 4 2.21
7 0.724 0.372 0.480- 23 0.70 8 1.30
8 0.796 0.314 0.503- 23 1.10 7 1.30
9 0.296 0.473 0.829- 18 1.62 31 2.47
10 0.477 0.934 0.177- 16 2.42
11 0.971 0.965 0.288- 13 1.12 35 1.52
12 0.970 0.830 0.708- 33 2.21
13 0.103 0.969 0.245- 11 1.12 35 1.65
14 0.134 0.970 0.898- 25 2.44 20 2.48
15 0.778 0.603 0.808-
16 0.554 0.854 0.339- 10 2.42
17 0.937 0.144 0.706- 29 1.75 28 1.87 1 1.98 25 2.01 30 2.64
18 0.396 0.404 0.870- 3 1.47 9 1.62
19 0.724 0.609 0.310-
20 0.320 0.037 0.757- 2 2.09 28 2.10 14 2.48
21 0.977 0.718 0.928- 33 1.30
22 0.636 0.792 0.023- 27 2.09
23 0.814 0.369 0.489- 7 0.70 8 1.10
24 0.773 0.993 0.755- 25 1.98 5 2.44
25 0.951 0.059 0.809- 24 1.98 17 2.01 28 2.23 30 2.24 29 2.39 14 2.44
26 0.503 0.679 0.724-
27 0.385 0.790 0.950- 22 2.09
28 0.131 0.093 0.660- 17 1.87 29 2.02 20 2.10 25 2.23 1 2.54
29 0.119 0.161 0.798- 30 1.34 17 1.75 28 2.02 25 2.39
30 0.123 0.133 0.910- 29 1.34 25 2.24 17 2.64
31 0.283 0.496 0.053- 9 2.47
32 0.476 0.121 0.061-
33 0.901 0.746 0.833- 21 1.30 12 2.21
34 0.429 0.883 0.618- 2 1.68
35 0.011 0.893 0.248- 11 1.52 13 1.65
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.965302850 0.182395160 0.537991290
0.291553620 0.940599790 0.678866720
0.352657150 0.331366510 0.885209140
0.823226920 0.319337560 0.062307780
0.691046290 0.952304180 0.959567880
0.905807440 0.236705760 0.187702870
0.723726800 0.371986590 0.480206920
0.795844280 0.313715450 0.503217080
0.295952140 0.472587120 0.829453150
0.477305060 0.933784390 0.176691290
0.970857670 0.965456190 0.288210670
0.970440360 0.830240110 0.708226200
0.103096290 0.969136300 0.244830770
0.133730810 0.969972560 0.898035100
0.778397470 0.603035900 0.808397310
0.553808620 0.854494710 0.339138300
0.937124070 0.143828320 0.705832990
0.396039360 0.403546050 0.870201700
0.724091820 0.608938080 0.309662510
0.320336540 0.037360690 0.756940210
0.977243130 0.717746210 0.927716100
0.636258270 0.792286930 0.023303840
0.813923900 0.368580950 0.489130890
0.772577940 0.993296150 0.755170190
0.951340770 0.059245790 0.809266960
0.503485950 0.679400840 0.724363410
0.384878570 0.789897860 0.949677290
0.131469190 0.092668430 0.659512880
0.119097750 0.161273630 0.797590050
0.123063010 0.133015640 0.909761530
0.282539400 0.495845160 0.052806930
0.475698300 0.120800070 0.061330820
0.900804440 0.745637260 0.832794680
0.428950140 0.883133870 0.617568220
0.010744650 0.893138980 0.247805380
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= 88
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 1 2
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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
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 = 0.28E-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 20
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)
0.96530285 0.18239516 0.53799129
0.29155362 0.94059979 0.67886672
0.35265715 0.33136651 0.88520914
0.82322692 0.31933756 0.06230778
0.69104629 0.95230418 0.95956788
0.90580744 0.23670576 0.18770287
0.72372680 0.37198659 0.48020692
0.79584428 0.31371545 0.50321708
0.29595214 0.47258712 0.82945315
0.47730506 0.93378439 0.17669129
0.97085767 0.96545619 0.28821067
0.97044036 0.83024011 0.70822620
0.10309629 0.96913630 0.24483077
0.13373081 0.96997256 0.89803510
0.77839747 0.60303590 0.80839731
0.55380862 0.85449471 0.33913830
0.93712407 0.14382832 0.70583299
0.39603936 0.40354605 0.87020170
0.72409182 0.60893808 0.30966251
0.32033654 0.03736069 0.75694021
0.97724313 0.71774621 0.92771610
0.63625827 0.79228693 0.02330384
0.81392390 0.36858095 0.48913089
0.77257794 0.99329615 0.75517019
0.95134077 0.05924579 0.80926696
0.50348595 0.67940084 0.72436341
0.38487857 0.78989786 0.94967729
0.13146919 0.09266843 0.65951288
0.11909775 0.16127363 0.79759005
0.12306301 0.13301564 0.90976153
0.28253940 0.49584516 0.05280693
0.47569830 0.12080007 0.06133082
0.90080444 0.74563726 0.83279468
0.42895014 0.88313387 0.61756822
0.01074465 0.89313898 0.24780538
position of ions in cartesian coordinates (Angst):
7.39721227 3.58645427 5.83035149
2.23420455 18.49510773 7.35705515
2.70244701 6.51569282 9.59324160
6.30847021 6.27916638 0.67524561
5.29555682 18.72525232 10.39908660
6.94129299 4.65436903 2.03418480
5.54599084 7.31440952 5.20412725
6.09863430 6.16861826 5.45349433
2.26791084 9.29252780 8.98899944
3.65763641 18.36109584 1.91484945
7.43977941 18.98386161 3.12341397
7.43658152 16.32509431 7.67523147
0.79003718 19.05622398 2.65329471
1.02479257 19.07266744 9.73223987
5.96493765 11.85755521 8.76081183
4.24389084 16.80201493 3.67532993
7.18127546 2.82811064 7.64929563
3.03488922 7.93496634 9.43060208
5.54878803 11.97361036 3.35589313
2.45477094 0.73462698 8.20315786
7.48871183 14.11311550 10.05390058
4.87571075 15.57881713 0.25254977
6.23718024 7.24744408 5.30083863
5.92034201 19.53128153 8.18397569
7.29021945 1.16495589 8.77023645
3.85826318 13.35912666 7.85011461
2.94936297 15.53184061 10.29189971
1.00746155 1.82214861 7.14731255
0.91265797 3.17113951 8.64369075
0.94304415 2.61549983 9.85932224
2.16512768 9.74985297 0.57228243
3.64532364 2.37530386 0.66465804
6.90295450 14.66154001 9.02521247
3.28708782 17.36514960 6.69274737
0.08233733 17.56188108 2.68553133
--------------------------------------------------------------------------------------------------------
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 186673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 1049 (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 : 1408
total energy-change (2. order) : 0.8988540E+03 (-0.3879717E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2639.44319307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.72528042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01730795
eigenvalues EBANDS = -227.70343332
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 898.85396532 eV
energy without entropy = 898.83665737 energy(sigma->0) = 898.84819601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6662795E+03 (-0.6421365E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2639.44319307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.72528042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00213668
eigenvalues EBANDS = -893.96343899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.57451502 eV
energy without entropy = 232.57665170 energy(sigma->0) = 232.57522725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1336247E+03 (-0.1301710E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2639.44319307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.72528042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.05574653
eigenvalues EBANDS = -1027.53451186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 98.94983230 eV
energy without entropy = 99.00557883 energy(sigma->0) = 98.96841448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1098281E+02 (-0.1074313E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2639.44319307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.72528042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03489876
eigenvalues EBANDS = -1038.53816958
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 87.96702235 eV
energy without entropy = 88.00192111 energy(sigma->0) = 87.97865527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1173951E+01 (-0.9986884E+00)
number of electron 136.0000034 magnetization 0.0921166
augmentation part -9.2128519 magnetization 0.0869743
Broyden mixing:
rms(total) = 0.77185E+02 rms(broyden)= 0.77185E+02
rms(prec ) = 0.77293E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2639.44319307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.72528042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00862877
eigenvalues EBANDS = -1039.73839041
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 86.79307151 eV
energy without entropy = 86.80170028 energy(sigma->0) = 86.79594777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1198190E+02 (-0.1429438E+03)
number of electron 136.0000020 magnetization 0.0459838
augmentation part -7.4812864 magnetization 0.3574139
Broyden mixing:
rms(total) = 0.20970E+02 rms(broyden)= 0.20969E+02
rms(prec ) = 0.21803E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7894
0.7894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2899.23632606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.61460194
PAW double counting = 583668.58823943 -583114.42585215
entropy T*S EENTRO = -0.01498898
eigenvalues EBANDS = -796.02525589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.81117599 eV
energy without entropy = 74.82616497 energy(sigma->0) = 74.81617232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.3966417E+02 (-0.1169394E+03)
number of electron 136.0000017 magnetization 0.0296775
augmentation part -8.0876106 magnetization 0.2704237
Broyden mixing:
rms(total) = 0.81297E+01 rms(broyden)= 0.81296E+01
rms(prec ) = 0.96734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4638
0.7983 0.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2848.95676265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.96831126
PAW double counting = 360652.63587862 -360097.95370116
entropy T*S EENTRO = -0.00812294
eigenvalues EBANDS = -805.81359153
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.47535067 eV
energy without entropy = 114.48347360 energy(sigma->0) = 114.47805831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4614504E+02 (-0.3296296E+02)
number of electron 136.0000015 magnetization 0.0286830
augmentation part -8.4137066 magnetization -0.0011399
Broyden mixing:
rms(total) = 0.15992E+02 rms(broyden)= 0.15992E+02
rms(prec ) = 0.16103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3510
0.8064 0.1233 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2837.12364001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.09509839
PAW double counting = 376469.33389830 -375915.12749564
entropy T*S EENTRO = 0.02094597
eigenvalues EBANDS = -771.92818142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 160.62039038 eV
energy without entropy = 160.59944440 energy(sigma->0) = 160.61340839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3524845E+01 (-0.6415720E+01)
number of electron 136.0000017 magnetization 0.0225123
augmentation part -8.5063949 magnetization 0.0344003
Broyden mixing:
rms(total) = 0.15814E+02 rms(broyden)= 0.15814E+02
rms(prec ) = 0.15870E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4125
0.7614 0.4175 0.2356 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2838.79939248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.84961421
PAW double counting = 387545.16677115 -386991.14285669
entropy T*S EENTRO = -0.00008337
eigenvalues EBANDS = -773.81924105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 157.09554492 eV
energy without entropy = 157.09562829 energy(sigma->0) = 157.09557271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2032536E+01 (-0.7175645E+00)
number of electron 136.0000017 magnetization 0.0231721
augmentation part -8.5283827 magnetization -0.0245936
Broyden mixing:
rms(total) = 0.17210E+02 rms(broyden)= 0.17210E+02
rms(prec ) = 0.17264E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3501
0.7601 0.4239 0.2451 0.2451 0.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2836.55032754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.96522320
PAW double counting = 356824.09226077 -356269.89087179
entropy T*S EENTRO = -0.03065409
eigenvalues EBANDS = -778.13213706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.06300866 eV
energy without entropy = 155.09366275 energy(sigma->0) = 155.07322669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4341177E+00 (-0.9619450E-01)
number of electron 136.0000017 magnetization 0.0202886
augmentation part -8.5337542 magnetization -0.0084269
Broyden mixing:
rms(total) = 0.17477E+02 rms(broyden)= 0.17477E+02
rms(prec ) = 0.17528E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5311
0.3943 0.6154 0.6154 0.7808 0.3904 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2837.82057411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.96441049
PAW double counting = 365681.29457998 -365127.13588832
entropy T*S EENTRO = -0.03859665
eigenvalues EBANDS = -776.37794560
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.49712639 eV
energy without entropy = 155.53572304 energy(sigma->0) = 155.50999194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1958644E+01 (-0.6791987E+00)
number of electron 136.0000018 magnetization 0.0333384
augmentation part -8.4656586 magnetization 0.1388218
Broyden mixing:
rms(total) = 0.16209E+02 rms(broyden)= 0.16209E+02
rms(prec ) = 0.16244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5095
0.4879 0.4879 0.7816 0.5086 0.5086 0.3960 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2832.60465901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.99095040
PAW double counting = 421333.44555874 -420779.37287581
entropy T*S EENTRO = 0.04420954
eigenvalues EBANDS = -779.60547410
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 157.45577054 eV
energy without entropy = 157.41156099 energy(sigma->0) = 157.44103402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2816469E+01 (-0.4448621E+00)
number of electron 136.0000018 magnetization -0.0075048
augmentation part -8.5003919 magnetization 0.0376525
Broyden mixing:
rms(total) = 0.16802E+02 rms(broyden)= 0.16802E+02
rms(prec ) = 0.16854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
1.0269 1.0269 0.4894 0.7922 0.4539 0.4539 0.3761 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2834.04464667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.83229975
PAW double counting = 358030.58981588 -357476.43885255
entropy T*S EENTRO = 0.05324111
eigenvalues EBANDS = -781.22791813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.63930148 eV
energy without entropy = 154.58606036 energy(sigma->0) = 154.62155444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4236510E+01 (-0.2097401E+01)
number of electron 136.0000019 magnetization -0.0989057
augmentation part -8.3998979 magnetization 0.1244880
Broyden mixing:
rms(total) = 0.18206E+02 rms(broyden)= 0.18206E+02
rms(prec ) = 0.18230E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
1.7970 1.7970 0.5091 0.7343 0.7343 0.5755 0.5755 0.5338 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2833.56959642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50706268
PAW double counting = 551604.87565530 -551050.96127412
entropy T*S EENTRO = 0.02524248
eigenvalues EBANDS = -777.52711488
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 158.87581126 eV
energy without entropy = 158.85056878 energy(sigma->0) = 158.86739710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5289253E+02 (-0.2822061E+02)
number of electron 136.0000029 magnetization -0.1182325
augmentation part -7.9297937 magnetization 0.5692614
Broyden mixing:
rms(total) = 0.39989E+02 rms(broyden)= 0.39989E+02
rms(prec ) = 0.40210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
1.7821 1.7821 0.5103 0.7744 0.7744 0.6047 0.6047 0.5322 0.3133 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2867.15378583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.83488306
PAW double counting = 1221997.07776846 -1221444.15033189
entropy T*S EENTRO = -0.01708917
eigenvalues EBANDS = -800.47835802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.98328207 eV
energy without entropy = 106.00037124 energy(sigma->0) = 105.98897846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1337508E+02 (-0.1029647E+02)
number of electron 136.0000034 magnetization -0.1209785
augmentation part -7.9175344 magnetization 0.5917787
Broyden mixing:
rms(total) = 0.44325E+02 rms(broyden)= 0.44325E+02
rms(prec ) = 0.44514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
1.6915 1.6915 0.5106 0.8265 0.8265 0.5901 0.5901 0.5420 0.3110 0.2133
0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2863.09600673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.37829277
PAW double counting = 1395342.14349715 -1394789.48660234
entropy T*S EENTRO = 0.00989653
eigenvalues EBANDS = -821.12425433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.60819908 eV
energy without entropy = 92.59830255 energy(sigma->0) = 92.60490024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2798587E+01 (-0.1108693E+01)
number of electron 136.0000033 magnetization -0.0907140
augmentation part -7.9096903 magnetization 0.5164645
Broyden mixing:
rms(total) = 0.46160E+02 rms(broyden)= 0.46160E+02
rms(prec ) = 0.46345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
1.5043 1.5043 0.5112 0.9172 0.9172 0.5452 0.5452 0.5154 0.4431 0.4431
0.3182 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2869.98730959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.32419494
PAW double counting = 1446320.04155050 -1445767.59344696
entropy T*S EENTRO = -0.05943209
eigenvalues EBANDS = -813.21034198
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.40678651 eV
energy without entropy = 95.46621860 energy(sigma->0) = 95.42659721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1142814E+02 (-0.2446903E+01)
number of electron 136.0000033 magnetization 0.0923586
augmentation part -7.9056414 magnetization -0.4484209
Broyden mixing:
rms(total) = 0.44017E+02 rms(broyden)= 0.44017E+02
rms(prec ) = 0.44196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
1.2288 1.2288 0.5116 1.0602 1.0602 0.7087 0.7087 0.5489 0.5489 0.5119
0.3132 0.2685 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2871.05692503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.79666830
PAW double counting = 1357793.00374086 -1357240.75092491
entropy T*S EENTRO = 0.01099461
eigenvalues EBANDS = -802.11525138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.83492742 eV
energy without entropy = 106.82393281 energy(sigma->0) = 106.83126255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.2004714E+02 (-0.3002057E+01)
number of electron 136.0000031 magnetization 0.1810369
augmentation part -7.9073360 magnetization -0.7936456
Broyden mixing:
rms(total) = 0.41921E+02 rms(broyden)= 0.41921E+02
rms(prec ) = 0.42074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
1.1630 1.1630 1.2240 1.2240 0.5118 0.7865 0.7865 0.5541 0.5541 0.5184
0.3160 0.2850 0.2850 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2873.07470400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.47750944
PAW double counting = 1262917.52954693 -1262365.45657673
entropy T*S EENTRO = -0.01698966
eigenvalues EBANDS = -788.16166010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.88206858 eV
energy without entropy = 126.89905824 energy(sigma->0) = 126.88773180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4235016E+01 (-0.9017478E+00)
number of electron 136.0000031 magnetization 0.2849420
augmentation part -7.9433883 magnetization -0.4863317
Broyden mixing:
rms(total) = 0.42491E+02 rms(broyden)= 0.42491E+02
rms(prec ) = 0.42645E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7160
1.3464 1.3464 1.3123 1.3123 0.5120 0.8161 0.8161 0.5398 0.5398 0.5151
0.4466 0.4466 0.3114 0.3114 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2874.72900593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.23902651
PAW double counting = 1273612.85516645 -1273060.81554244
entropy T*S EENTRO = -0.01623090
eigenvalues EBANDS = -787.47823724
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.11708502 eV
energy without entropy = 131.13331592 energy(sigma->0) = 131.12249532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1133399E+04 (-0.1101489E+04)
number of electron 136.0000043 magnetization 0.2802610
augmentation part -7.9256924 magnetization 2.8312028
Broyden mixing:
rms(total) = 0.44990E+02 rms(broyden)= 0.44972E+02
rms(prec ) = 0.45184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
1.3542 1.3542 1.3126 1.3126 0.5120 0.8216 0.8216 0.5373 0.5373 0.5141
0.4547 0.4547 0.3125 0.3125 0.1676 0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2882.97796256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.13489773
PAW double counting = 1330171.52551673 -1329619.46579824
entropy T*S EENTRO = 0.00424101
eigenvalues EBANDS = -1923.77328637
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1002.28222557 eV
energy without entropy = -1002.28646659 energy(sigma->0) = -1002.28363925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1144549E+04 (-0.3772658E+03)
number of electron 136.0000029 magnetization 0.3335574
augmentation part -7.9089558 magnetization -0.2756716
Broyden mixing:
rms(total) = 0.44914E+02 rms(broyden)= 0.44902E+02
rms(prec ) = 0.45054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.4450 1.4450 1.3594 1.3594 0.5120 0.8746 0.8746 0.5502 0.5502 0.5290
0.5290 0.5194 0.3149 0.3221 0.3221 0.1679 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2883.52737165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.42166192
PAW double counting = 1337347.52739861 -1336795.61417160
entropy T*S EENTRO = -0.00973219
eigenvalues EBANDS = -782.22801923
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.26640360 eV
energy without entropy = 142.27613579 energy(sigma->0) = 142.26964766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2638730E+03 (-0.2159424E+03)
number of electron 136.0000028 magnetization 0.3250879
augmentation part -7.8633256 magnetization -1.4869706
Broyden mixing:
rms(total) = 0.99102E+03 rms(broyden)= 0.99102E+03
rms(prec ) = 0.99104E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
1.4458 1.4458 1.3605 1.3605 0.5120 0.8792 0.8792 0.5507 0.5507 0.5283
0.5283 0.5188 0.3147 0.3202 0.3202 0.1679 0.0000 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2887.84319397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.81878269
PAW double counting = 1438654.81991345 -1438103.83885389
entropy T*S EENTRO = -0.02073656
eigenvalues EBANDS = -1044.44492253
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.60661461 eV
energy without entropy = -121.58587804 energy(sigma->0) = -121.59970242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2449711E+03 (-0.1391202E+03)
number of electron 136.0000032 magnetization 0.0075451
augmentation part -7.7360920 magnetization -2.1176097
Broyden mixing:
rms(total) = 0.52884E+02 rms(broyden)= 0.52883E+02
rms(prec ) = 0.53048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
1.4503 1.4503 1.3642 1.3642 0.5120 0.8751 0.8751 0.5479 0.5479 0.5286
0.5286 0.5188 0.3146 0.3195 0.3195 0.1679 0.0034 0.0001 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2888.37766723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.04795756
PAW double counting = 1449416.64255577 -1448864.93571036
entropy T*S EENTRO = -0.01769780
eigenvalues EBANDS = -797.43895124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.36453316 eV
energy without entropy = 123.38223097 energy(sigma->0) = 123.37043243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2839128E+02 (-0.1765218E+02)
number of electron 136.0000035 magnetization 0.3954039
augmentation part -7.8282860 magnetization 0.2689814
Broyden mixing:
rms(total) = 0.49991E+02 rms(broyden)= 0.49991E+02
rms(prec ) = 0.50204E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5985
1.4605 1.4605 1.3420 1.3420 0.5120 0.8725 0.8725 0.5478 0.5478 0.5303
0.5303 0.5172 0.3144 0.3126 0.3126 0.1679 0.1580 0.1580 0.0001 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2878.61428587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.03160945
PAW double counting = 1528596.34249401 -1528043.93718404
entropy T*S EENTRO = -0.00535532
eigenvalues EBANDS = -815.32077208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.97324884 eV
energy without entropy = 94.97860416 energy(sigma->0) = 94.97503395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.5372157E+01 (-0.1777328E+02)
number of electron 136.0000035 magnetization 0.4369540
augmentation part -7.8269971 magnetization 0.7961529
Broyden mixing:
rms(total) = 0.53384E+02 rms(broyden)= 0.53384E+02
rms(prec ) = 0.53573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
1.7447 1.7447 1.3787 1.3787 0.9372 0.9372 0.5121 0.8046 0.8046 0.5687
0.5687 0.4771 0.4771 0.4993 0.3464 0.3464 0.3150 0.1674 0.1846 0.0001
0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2892.48413152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.30244590
PAW double counting = 1578375.43947724 -1577823.56888789
entropy T*S EENTRO = -0.04768511
eigenvalues EBANDS = -814.23088233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.34540607 eV
energy without entropy = 100.39309118 energy(sigma->0) = 100.36130111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8532787E+01 (-0.3646734E+01)
number of electron 136.0000035 magnetization 0.4752418
augmentation part -7.8568645 magnetization -0.4267304
Broyden mixing:
rms(total) = 0.57402E+02 rms(broyden)= 0.57402E+02
rms(prec ) = 0.57641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
1.7988 1.7988 1.3678 1.3678 1.0099 1.0099 0.5121 0.8410 0.8410 0.5753
0.5753 0.4850 0.4850 0.4888 0.3380 0.3380 0.3141 0.2565 0.1676 0.1998
0.0001 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2903.73564450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.02699871
PAW double counting = 1715473.92138181 -1714922.08971778
entropy T*S EENTRO = -0.03054171
eigenvalues EBANDS = -822.76582151
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 91.81261918 eV
energy without entropy = 91.84316088 energy(sigma->0) = 91.82279975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.9901673E+00 (-0.3976076E+00)
number of electron 136.0000034 magnetization 0.4791074
augmentation part -7.8891272 magnetization -0.2893064
Broyden mixing:
rms(total) = 0.58546E+02 rms(broyden)= 0.58546E+02
rms(prec ) = 0.58770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
1.8188 1.8188 1.3572 1.3572 1.0197 1.0197 0.5121 0.8440 0.8440 0.5744
0.5744 0.4842 0.4842 0.4925 0.3338 0.3338 0.3143 0.2077 0.2077 0.1677
0.1054 0.0117 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2903.01683289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.48479294
PAW double counting = 1747990.77995357 -1747438.90904508
entropy T*S EENTRO = -0.01640461
eigenvalues EBANDS = -823.09005319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.80278644 eV
energy without entropy = 92.81919105 energy(sigma->0) = 92.80825465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.5938520E+00 (-0.2992727E-01)
number of electron 136.0000034 magnetization 0.4751160
augmentation part -7.8820601 magnetization -0.3128221
Broyden mixing:
rms(total) = 0.58573E+02 rms(broyden)= 0.58573E+02
rms(prec ) = 0.58801E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
1.8180 1.8180 1.3558 1.3558 1.0214 1.0214 0.5121 0.8452 0.8452 0.5701
0.5701 0.4818 0.4818 0.4911 0.3349 0.3349 0.3142 0.1676 0.2065 0.2065
0.1821 0.1821 0.0117 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2903.07929924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.36351884
PAW double counting = 1751513.78824688 -1750961.89543184
entropy T*S EENTRO = -0.02979140
eigenvalues EBANDS = -823.75123268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.20893446 eV
energy without entropy = 92.23872586 energy(sigma->0) = 92.21886493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1518483E+01 (-0.1197116E-01)
number of electron 136.0000034 magnetization 0.5157543
augmentation part -7.8878308 magnetization -0.1926781
Broyden mixing:
rms(total) = 0.58132E+02 rms(broyden)= 0.58132E+02
rms(prec ) = 0.58357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
1.8411 1.8411 1.3530 1.3530 1.0159 1.0159 0.5121 0.8375 0.8375 0.5277
0.5277 0.5732 0.5732 0.4801 0.4801 0.4968 0.3147 0.3295 0.3295 0.3036
0.3036 0.1675 0.1891 0.0001 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2902.64157164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.77156610
PAW double counting = 1731329.70539508 -1730777.81169585
entropy T*S EENTRO = -0.02307939
eigenvalues EBANDS = -822.27002609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.72741759 eV
energy without entropy = 93.75049698 energy(sigma->0) = 93.73511072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.3670248E+01 (-0.1122958E+00)
number of electron 136.0000034 magnetization 0.5456902
augmentation part -7.8785325 magnetization -0.1212349
Broyden mixing:
rms(total) = 0.59098E+02 rms(broyden)= 0.59098E+02
rms(prec ) = 0.59324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
1.9109 1.9109 1.3484 1.3484 0.8994 0.8994 0.8780 0.8780 0.5121 0.8297
0.8297 0.5942 0.5942 0.4910 0.4910 0.4911 0.3639 0.3639 0.3348 0.3348
0.3133 0.2942 0.1675 0.1899 0.0001 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2903.89103545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.39458711
PAW double counting = 1774896.39699983 -1774344.53282407
entropy T*S EENTRO = -0.03391270
eigenvalues EBANDS = -825.02743290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.05716918 eV
energy without entropy = 90.09108188 energy(sigma->0) = 90.06847341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.7339552E+00 (-0.1532726E+00)
number of electron 136.0000034 magnetization 0.5204391
augmentation part -7.8730068 magnetization -0.1868318
Broyden mixing:
rms(total) = 0.58346E+02 rms(broyden)= 0.58346E+02
rms(prec ) = 0.58575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
1.8941 1.8941 1.3223 1.3223 1.0956 1.0956 0.7035 0.5121 0.7426 0.7426
0.8194 0.8194 0.6012 0.6012 0.4936 0.4936 0.4928 0.3892 0.3892 0.3589
0.3173 0.3230 0.3230 0.1675 0.1897 0.0001 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2902.99077082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.25088905
PAW double counting = 1746058.01937699 -1745506.20018054
entropy T*S EENTRO = -0.03775413
eigenvalues EBANDS = -824.28861966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.79112436 eV
energy without entropy = 90.82887849 energy(sigma->0) = 90.80370907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2385063E+00 (-0.9442232E-01)
number of electron 136.0000034 magnetization 0.5257447
augmentation part -7.8768449 magnetization -0.2053900
Broyden mixing:
rms(total) = 0.58468E+02 rms(broyden)= 0.58468E+02
rms(prec ) = 0.58695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
1.8679 1.8679 1.3414 1.3414 0.9637 0.9637 1.0180 1.0180 0.5121 0.8150
0.8150 0.6098 0.6098 0.5902 0.5902 0.4899 0.4899 0.4962 0.3926 0.3926
0.3856 0.3162 0.3193 0.3193 0.1675 0.1897 0.0001 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2902.15781214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.80924712
PAW double counting = 1749668.78037116 -1749116.90474969
entropy T*S EENTRO = -0.02958044
eigenvalues EBANDS = -824.38931264
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 91.02963071 eV
energy without entropy = 91.05921115 energy(sigma->0) = 91.03949086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.9123317E+00 (-0.1031948E+00)
number of electron 136.0000034 magnetization 0.5137844
augmentation part -7.8790808 magnetization -0.2038725
Broyden mixing:
rms(total) = 0.57897E+02 rms(broyden)= 0.57897E+02
rms(prec ) = 0.58123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
1.8432 1.8432 1.1929 1.1929 1.3491 1.3491 1.0936 1.0936 0.5121 0.7517
0.7517 0.7989 0.7989 0.6016 0.6016 0.4944 0.4944 0.4929 0.3987 0.3987
0.3780 0.3163 0.3237 0.3237 0.1675 0.1897 0.2478 0.0001 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2901.87169338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.41799769
PAW double counting = 1722823.13096192 -1722271.31252117
entropy T*S EENTRO = -0.03211893
eigenvalues EBANDS = -823.09462988
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 91.94196245 eV
energy without entropy = 91.97408138 energy(sigma->0) = 91.95266876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2581151E+01 (-0.1597237E+00)
number of electron 136.0000033 magnetization 0.5577495
augmentation part -7.8820962 magnetization -0.4472752
Broyden mixing:
rms(total) = 0.58413E+02 rms(broyden)= 0.58413E+02
rms(prec ) = 0.58642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
1.8183 1.8183 1.5808 1.5808 1.2926 1.2926 1.3660 1.3660 0.9784 0.9784
0.5121 0.7920 0.7920 0.6309 0.6309 0.5190 0.5190 0.5065 0.4316 0.4316
0.3848 0.3848 0.3909 0.3159 0.3176 0.3176 0.1675 0.1897 0.0001 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2902.36924535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.18907463
PAW double counting = 1747280.64193945 -1746728.87372547
entropy T*S EENTRO = -0.02626068
eigenvalues EBANDS = -825.36278320
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.36081171 eV
energy without entropy = 89.38707239 energy(sigma->0) = 89.36956527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.4497864E+01 (-0.4444557E+01)
number of electron 136.0000034 magnetization 0.5529694
augmentation part -7.8938922 magnetization -0.9749976
Broyden mixing:
rms(total) = 0.57656E+02 rms(broyden)= 0.57656E+02
rms(prec ) = 0.57879E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
1.8795 1.8795 1.5614 1.5614 1.3385 1.3385 1.3669 1.3669 0.9777 0.9777
0.5121 0.7967 0.7967 0.6287 0.6287 0.5179 0.5179 0.5080 0.4331 0.4331
0.3846 0.3846 0.3890 0.3159 0.3181 0.3181 0.1675 0.1897 0.0117 0.0001
0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2900.99577632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.67269706
PAW double counting = 1719842.90166108 -1719290.92332097
entropy T*S EENTRO = -0.00293528
eigenvalues EBANDS = -821.98821747
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.85867556 eV
energy without entropy = 93.86161084 energy(sigma->0) = 93.85965399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7082482E+00 (-0.2039399E+00)
number of electron 136.0000034 magnetization 0.5748269
augmentation part -7.9067898 magnetization -0.8900379
Broyden mixing:
rms(total) = 0.57660E+02 rms(broyden)= 0.57660E+02
rms(prec ) = 0.57883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
1.8974 1.8974 1.5618 1.5618 1.3400 1.3400 1.3683 1.3683 0.9766 0.9766
0.5121 0.7955 0.7955 0.6267 0.6267 0.5162 0.5162 0.5103 0.4326 0.4326
0.3877 0.3877 0.3921 0.3159 0.3181 0.3181 0.1675 0.1897 0.0348 0.0001
0.0117 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2900.96688960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.84622996
PAW double counting = 1718669.52216972 -1718117.59727132
entropy T*S EENTRO = -0.00395761
eigenvalues EBANDS = -822.49735546
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.15042735 eV
energy without entropy = 93.15438496 energy(sigma->0) = 93.15174655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1744303E+01 (-0.4603240E-01)
number of electron 136.0000034 magnetization 0.5887141
augmentation part -7.9063668 magnetization -0.9865354
Broyden mixing:
rms(total) = 0.57590E+02 rms(broyden)= 0.57590E+02
rms(prec ) = 0.57814E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
1.9154 1.9154 1.5531 1.5531 1.3543 1.3543 1.3624 1.3624 0.9786 0.9786
0.5121 0.7957 0.7957 0.6271 0.6271 0.5156 0.5156 0.5089 0.4261 0.4261
0.3848 0.3848 0.3926 0.3159 0.3177 0.3177 0.1675 0.1897 0.1176 0.2135
0.2135 0.0117 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2901.45804739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.68455908
PAW double counting = 1714952.21544981 -1714400.13073982
entropy T*S EENTRO = -0.00059759
eigenvalues EBANDS = -821.58673752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.89472999 eV
energy without entropy = 94.89532758 energy(sigma->0) = 94.89492919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3316064E+00 (-0.1437559E-01)
number of electron 136.0000034 magnetization 0.6350378
augmentation part -7.9067648 magnetization -0.9557695
Broyden mixing:
rms(total) = 0.57650E+02 rms(broyden)= 0.57650E+02
rms(prec ) = 0.57873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
2.0210 2.0210 1.5362 1.5362 1.3827 1.3827 1.3709 1.3709 0.9736 0.9736
0.5121 0.7935 0.7935 0.6315 0.6315 0.4416 0.4416 0.5258 0.5258 0.5134
0.4469 0.4469 0.3942 0.3942 0.3906 0.3199 0.3199 0.3286 0.3149 0.1675
0.1897 0.2014 0.0001 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2901.91417440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.17892743
PAW double counting = 1717390.56888319 -1716838.48938073
entropy T*S EENTRO = 0.00082747
eigenvalues EBANDS = -821.30085327
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.22633641 eV
energy without entropy = 95.22550894 energy(sigma->0) = 95.22606059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.6937735E+00 (-0.1746655E+00)
number of electron 136.0000034 magnetization 0.6405058
augmentation part -7.9030370 magnetization -0.9986787
Broyden mixing:
rms(total) = 0.57812E+02 rms(broyden)= 0.57812E+02
rms(prec ) = 0.58036E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
2.0566 2.0566 1.5358 1.5358 1.3793 1.3793 1.3731 1.3731 0.9666 0.9666
0.5121 0.7911 0.7911 0.6310 0.6310 0.5195 0.5195 0.5242 0.5242 0.5128
0.4492 0.4492 0.2138 0.3938 0.3938 0.3865 0.3208 0.3208 0.3184 0.3083
0.1675 0.1897 0.0117 0.0001 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2903.31701297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.66242334
PAW double counting = 1727613.34422995 -1727061.26014623
entropy T*S EENTRO = -0.00091905
eigenvalues EBANDS = -820.72358006
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.92010988 eV
energy without entropy = 95.92102892 energy(sigma->0) = 95.92041623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1050546E+00 (-0.2067992E-01)
number of electron 136.0000034 magnetization 0.6888795
augmentation part -7.9015925 magnetization -0.9491813
Broyden mixing:
rms(total) = 0.57831E+02 rms(broyden)= 0.57831E+02
rms(prec ) = 0.58055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
2.0394 2.0394 1.5331 1.5331 1.3884 1.3884 1.3719 1.3719 0.9741 0.9741
0.5121 0.7918 0.7918 0.6323 0.6323 0.4971 0.4971 0.5267 0.5267 0.5157
0.4522 0.4522 0.2094 0.2094 0.3954 0.3954 0.3860 0.3197 0.3197 0.3149
0.3362 0.1675 0.1897 0.0001 0.0117 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2903.49461554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.55083186
PAW double counting = 1728261.03235977 -1727708.94559247
entropy T*S EENTRO = -0.00098338
eigenvalues EBANDS = -820.55513365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.02516445 eV
energy without entropy = 96.02614783 energy(sigma->0) = 96.02549224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.4349888E+01 (-0.2106049E+00)
number of electron 136.0000033 magnetization 0.6676618
augmentation part -7.8983737 magnetization -0.9637365
Broyden mixing:
rms(total) = 0.57222E+02 rms(broyden)= 0.57222E+02
rms(prec ) = 0.57444E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
2.0192 2.0192 1.5416 1.5416 1.3662 1.3662 1.3642 1.3642 0.9911 0.9911
0.5121 0.7305 0.7305 0.7846 0.7846 0.6352 0.6352 0.2229 0.5278 0.5278
0.4236 0.4236 0.5231 0.4513 0.4513 0.3968 0.3968 0.3851 0.3191 0.3191
0.3155 0.3559 0.1675 0.0001 0.0117 0.1897 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2903.60525879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.28204879
PAW double counting = 1702759.97494429 -1702207.89201240
entropy T*S EENTRO = 0.00216223
eigenvalues EBANDS = -817.36269526
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.37505286 eV
energy without entropy = 100.37289063 energy(sigma->0) = 100.37433212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2183816E+01 (-0.2071927E+00)
number of electron 136.0000033 magnetization 0.9675436
augmentation part -7.9055232 magnetization -0.7796819
Broyden mixing:
rms(total) = 0.56137E+02 rms(broyden)= 0.56137E+02
rms(prec ) = 0.56360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
2.2817 2.2817 1.5727 1.5727 1.1490 1.3519 1.3519 1.4151 1.4151 0.5121
0.8745 0.8745 0.8255 0.8255 0.7636 0.7636 0.6100 0.6100 0.5424 0.5424
0.2241 0.5396 0.5054 0.5054 0.4538 0.4538 0.3998 0.3998 0.3824 0.3824
0.3156 0.3187 0.3187 0.1675 0.1897 0.0001 0.0117 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2903.35971924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.63731411
PAW double counting = 1655092.64084726 -1654540.56916476
entropy T*S EENTRO = 0.00925354
eigenvalues EBANDS = -815.06499497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.55886930 eV
energy without entropy = 102.54961576 energy(sigma->0) = 102.55578479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.3350503E+02 (-0.4486964E+01)
number of electron 136.0000031 magnetization 1.1143469
augmentation part -7.9263398 magnetization -1.1692479
Broyden mixing:
rms(total) = 0.53021E+02 rms(broyden)= 0.53021E+02
rms(prec ) = 0.53244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7413
2.3777 2.3777 1.5956 1.5956 1.4153 1.3635 1.3635 1.4134 1.4134 0.9348
0.9348 0.5121 0.8678 0.8678 0.7407 0.7407 0.6220 0.6220 0.4868 0.4868
0.2240 0.5093 0.5093 0.4689 0.4689 0.5091 0.4060 0.4060 0.3959 0.3959
0.3184 0.3184 0.3157 0.3690 0.1675 0.1897 0.0001 0.0117 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2906.80991073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -205.56930900
PAW double counting = 1501284.74553790 -1500732.22398525
entropy T*S EENTRO = 0.03340075
eigenvalues EBANDS = -795.65179622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.06389902 eV
energy without entropy = 136.03049827 energy(sigma->0) = 136.05276544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.7731905E+01 (-0.1706789E+01)
number of electron 136.0000032 magnetization 1.0771365
augmentation part -7.9558057 magnetization -1.4303520
Broyden mixing:
rms(total) = 0.54465E+02 rms(broyden)= 0.54465E+02
rms(prec ) = 0.54685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
2.3445 2.3445 1.5807 1.5807 1.3010 1.3825 1.3825 1.4147 1.4147 0.9224
0.9224 0.5121 0.8593 0.8593 0.7408 0.7408 0.6349 0.6349 0.5112 0.5112
0.5239 0.5239 0.4699 0.4699 0.4736 0.4059 0.4059 0.4239 0.4239 0.3758
0.3156 0.3185 0.3185 0.2243 0.2059 0.1675 0.1897 0.0001 0.0117 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2909.48144702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -195.92320973
PAW double counting = 1552939.57324675 -1552387.31131479
entropy T*S EENTRO = 0.01242300
eigenvalues EBANDS = -794.61385597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 143.79580382 eV
energy without entropy = 143.78338082 energy(sigma->0) = 143.79166282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1692802E+01 (-0.2376095E+00)
number of electron 136.0000032 magnetization 1.0619074
augmentation part -7.9604833 magnetization -1.3620705
Broyden mixing:
rms(total) = 0.54146E+02 rms(broyden)= 0.54146E+02
rms(prec ) = 0.54365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
2.3846 2.3846 1.5804 1.5804 1.1228 1.3583 1.3583 1.4279 1.4279 0.5121
0.8991 0.8991 0.8966 0.8966 0.7312 0.7312 0.4570 0.6407 0.6407 0.5260
0.5260 0.2240 0.5254 0.5254 0.4703 0.4703 0.4656 0.4656 0.4059 0.4059
0.3906 0.3906 0.3156 0.3185 0.3185 0.1675 0.1897 0.0001 0.0117 0.1285
0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2909.17708049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -198.02930704
PAW double counting = 1544015.03577070 -1543462.58992857
entropy T*S EENTRO = 0.01604688
eigenvalues EBANDS = -794.69246082
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.10300224 eV
energy without entropy = 142.08695536 energy(sigma->0) = 142.09765328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1080442E+02 (-0.8014245E+00)
number of electron 136.0000031 magnetization 0.9576992
augmentation part -7.9689217 magnetization -1.3021497
Broyden mixing:
rms(total) = 0.52176E+02 rms(broyden)= 0.52176E+02
rms(prec ) = 0.52388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.4324 2.4324 1.5798 1.5798 1.4371 1.4371 1.3501 1.3501 0.9671 0.9671
0.5121 0.9215 0.9215 0.8517 0.8517 0.7348 0.7348 0.6409 0.6409 0.5356
0.5356 0.2240 0.5274 0.5274 0.4684 0.4684 0.4761 0.4062 0.4062 0.4162
0.4162 0.3876 0.3156 0.3185 0.3185 0.3086 0.3086 0.1675 0.1897 0.0001
0.0117 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2907.81387335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -197.11107806
PAW double counting = 1462340.40827173 -1461788.09975189
entropy T*S EENTRO = 0.04087642
eigenvalues EBANDS = -786.05697957
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.90742686 eV
energy without entropy = 152.86655044 energy(sigma->0) = 152.89380139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2280148E+02 (-0.2679710E+01)
number of electron 136.0000030 magnetization 0.8403731
augmentation part -7.9727601 magnetization -1.2743243
Broyden mixing:
rms(total) = 0.48473E+02 rms(broyden)= 0.48473E+02
rms(prec ) = 0.48667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
2.4419 2.4419 1.5830 1.5830 1.3602 1.3602 1.1442 1.1442 1.4375 1.4375
0.9515 0.9515 0.5121 0.7504 0.7504 0.7408 0.7408 0.5602 0.5602 0.6295
0.6295 0.2240 0.4827 0.4827 0.5206 0.5206 0.4698 0.4698 0.4707 0.4707
0.4048 0.4048 0.3873 0.3873 0.3156 0.3185 0.3185 0.1675 0.1897 0.0001
0.0117 0.2571 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2904.64567155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -193.84296362
PAW double counting = 1317933.75158482 -1317381.84878649
entropy T*S EENTRO = 0.04019141
eigenvalues EBANDS = -769.28540454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 175.70891162 eV
energy without entropy = 175.66872021 energy(sigma->0) = 175.69551448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8763638E+01 (-0.1382102E+01)
number of electron 136.0000029 magnetization 0.7162633
augmentation part -7.9944587 magnetization -1.4134863
Broyden mixing:
rms(total) = 0.46593E+02 rms(broyden)= 0.46593E+02
rms(prec ) = 0.46780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.5822 2.5822 1.5752 1.5752 1.2554 1.2554 1.3726 1.3726 1.4421 1.4421
0.9700 0.9700 0.5121 0.7746 0.7746 0.7397 0.7397 0.5796 0.5796 0.6374
0.6374 0.5260 0.5260 0.2240 0.5340 0.5340 0.4733 0.4733 0.4521 0.4521
0.4069 0.4069 0.4012 0.4012 0.3156 0.3184 0.3184 0.3143 0.3143 0.1675
0.1897 0.0001 0.0117 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2903.37590241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -193.02829825
PAW double counting = 1258051.51199092 -1257499.93523504
entropy T*S EENTRO = 0.04983843
eigenvalues EBANDS = -762.28980525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 184.47254998 eV
energy without entropy = 184.42271155 energy(sigma->0) = 184.45593717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1946947E+02 (-0.2942214E+01)
number of electron 136.0000028 magnetization 0.0014787
augmentation part -7.9854207 magnetization -2.1064587
Broyden mixing:
rms(total) = 0.43861E+02 rms(broyden)= 0.43861E+02
rms(prec ) = 0.44039E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.2616 2.2926 2.0787 1.5029 1.5029 1.4415 1.4415 1.0315 1.0315 1.0680
1.0680 0.5779 0.5779 0.7196 0.7196 0.2126 0.5440 0.5440 0.6530 0.6530
0.5824 0.5824 0.5277 0.5277 0.0001 0.0117 0.5000 0.4047 0.4047 0.4330
0.4330 0.1605 0.1759 0.1759 0.1998 0.3797 0.3150 0.3150 0.3098 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2905.01850207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -185.37094368
PAW double counting = 1183462.42681296 -1182911.62047288
entropy T*S EENTRO = 0.03544609
eigenvalues EBANDS = -748.05028485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 203.94201715 eV
energy without entropy = 203.90657106 energy(sigma->0) = 203.93020178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1303845E+03 (-0.3648904E+02)
number of electron 136.0000010 magnetization 0.0739411
augmentation part -8.2616886 magnetization -0.7756977
Broyden mixing:
rms(total) = 0.13467E+02 rms(broyden)= 0.13467E+02
rms(prec ) = 0.13685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
2.3548 2.1467 2.0376 1.4950 1.4950 1.4242 1.4242 1.0301 1.0301 1.0671
1.0671 0.5835 0.5835 0.2122 0.6324 0.6324 0.5271 0.5271 0.6479 0.6479
0.6599 0.2264 0.2264 0.5473 0.5473 0.5194 0.5194 0.0117 0.0001 0.4045
0.4045 0.4135 0.4135 0.3849 0.3150 0.3150 0.3050 0.3050 0.1685 0.1997
0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2938.04948670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -114.30677585
PAW double counting = 454069.47737087 -453519.43235391
entropy T*S EENTRO = 0.00633842
eigenvalues EBANDS = -654.90855307
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.32650135 eV
energy without entropy = 334.32016293 energy(sigma->0) = 334.32438854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1491291E+02 (-0.9018644E+01)
number of electron 136.0000009 magnetization 0.1193143
augmentation part -8.5240782 magnetization -2.6834868
Broyden mixing:
rms(total) = 0.11057E+02 rms(broyden)= 0.11057E+02
rms(prec ) = 0.11273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.3656 2.3045 1.9931 1.4805 1.4805 1.4484 1.4484 1.0296 1.0296 1.0642
1.0642 0.6117 0.6117 0.3365 0.3365 0.2130 0.6075 0.6075 0.6485 0.6485
0.4480 0.4480 0.5522 0.5522 0.5557 0.5557 0.5347 0.0117 0.0001 0.4160
0.4160 0.4084 0.4084 0.3827 0.2657 0.2657 0.1773 0.1773 0.2000 0.3126
0.3126 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2930.22536085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -123.49012178
PAW double counting = 430424.43855742 -429874.19789795
entropy T*S EENTRO = -0.01703754
eigenvalues EBANDS = -668.63451185
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.41358905 eV
energy without entropy = 319.43062658 energy(sigma->0) = 319.41926823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8653768E+01 (-0.1882203E+01)
number of electron 136.0000012 magnetization 0.2103109
augmentation part -8.4595198 magnetization -2.5692542
Broyden mixing:
rms(total) = 0.98628E+01 rms(broyden)= 0.98628E+01
rms(prec ) = 0.10061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.4232 2.3007 2.0014 1.4439 1.4439 1.3841 1.3841 1.0427 1.0427 1.0560
1.0560 0.6028 0.6028 0.3795 0.3795 0.6054 0.6054 0.2236 0.6484 0.6484
0.5533 0.5533 0.5555 0.5555 0.4251 0.4251 0.0496 0.5218 0.0001 0.0117
0.4179 0.4179 0.4138 0.4138 0.2885 0.2885 0.3857 0.3107 0.3107 0.3032
0.1696 0.1825 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2925.31747922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -136.21981047
PAW double counting = 439127.86120454 -438576.82199722
entropy T*S EENTRO = -0.00208733
eigenvalues EBANDS = -670.27997055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.75982133 eV
energy without entropy = 310.76190866 energy(sigma->0) = 310.76051710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3582461E+00 (-0.4756293E+00)
number of electron 136.0000014 magnetization 0.2103854
augmentation part -8.4309053 magnetization -2.2772377
Broyden mixing:
rms(total) = 0.10450E+02 rms(broyden)= 0.10450E+02
rms(prec ) = 0.10630E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
2.4239 2.2980 2.0016 1.3849 1.3849 1.4398 1.4398 1.0424 1.0424 1.0516
1.0516 0.6016 0.6016 0.3362 0.3362 0.2200 0.6086 0.6086 0.6478 0.6478
0.1727 0.1727 0.5541 0.5541 0.5560 0.5560 0.4186 0.4186 0.0001 0.0117
0.5242 0.4202 0.4202 0.4126 0.4126 0.2985 0.2985 0.3854 0.3107 0.3107
0.3059 0.1735 0.1735 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2926.31047459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -137.22283162
PAW double counting = 434606.99826401 -434055.98033942
entropy T*S EENTRO = 0.01114507
eigenvalues EBANDS = -668.63414983
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.40157520 eV
energy without entropy = 310.39043013 energy(sigma->0) = 310.39786018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.2694688E-01 (-0.3879086E-01)
number of electron 136.0000014 magnetization -0.9481556
augmentation part -8.4286093 magnetization -3.4263005
Broyden mixing:
rms(total) = 0.10778E+02 rms(broyden)= 0.10778E+02
rms(prec ) = 0.10952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
2.0258 2.3009 2.0705 1.3585 1.3585 1.3330 1.1397 1.1397 0.9470 0.9470
0.5991 0.5991 0.5932 0.5932 0.6808 0.6808 0.2445 0.2445 0.2490 0.5583
0.5583 0.2141 0.2141 0.5587 0.5587 0.0001 0.0119 0.0116 0.3769 0.3769
0.1493 0.1969 0.1969 0.3388 0.3388 0.4149 0.4149 0.4016 0.2966 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2926.32398287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -137.20590987
PAW double counting = 434596.02473219 -434045.01012213
entropy T*S EENTRO = 0.01331472
eigenvalues EBANDS = -668.66336530
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.37462832 eV
energy without entropy = 310.36131360 energy(sigma->0) = 310.37019008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.7844059E+04 (-0.6707681E+04)
number of electron 135.9999998 magnetization -0.9420652
augmentation part -8.9002446 magnetization 4.7501498
Broyden mixing:
rms(total) = 0.12098E+04 rms(broyden)= 0.12098E+04
rms(prec ) = 0.12098E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6242
2.0366 2.3016 2.0708 1.3583 1.3583 1.3367 1.1389 1.1389 0.9457 0.9457
0.5984 0.5984 0.5948 0.5948 0.6792 0.6792 0.2553 0.2393 0.2393 0.5547
0.5547 0.2171 0.2171 0.5578 0.5578 0.3782 0.3782 0.4167 0.4167 0.3960
0.3386 0.3386 0.2966 0.2966 0.1493 0.1975 0.1975 0.0113 0.0117 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -288.54782612
-Hartree energ DENC = -2961.50197169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.44826563
PAW double counting = 653342.15871103 -652908.39249425
entropy T*S EENTRO = -0.00543394
eigenvalues EBANDS = -8543.93157612
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7533.68453777 eV
energy without entropy = -7533.67910383 energy(sigma->0) = -7533.68272645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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