vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.30 11:39:23
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.014 0.666 0.439- 27 2.07 15 2.52
2 0.225 0.103 0.365- 9 1.57
3 0.540 0.368 0.129-
4 0.614 0.386 0.484- 14 1.99
5 0.309 0.944 0.751- 28 2.43
6 0.160 0.773 0.110- 26 2.28
7 0.847 0.067 0.674-
8 0.145 0.293 0.036-
9 0.128 0.173 0.389- 2 1.57
10 0.887 0.171 0.050-
11 0.601 0.202 0.624- 24 1.71
12 0.352 0.105 0.860- 28 2.47
13 0.844 0.624 0.135-
14 0.484 0.437 0.355- 4 1.99
15 0.288 0.603 0.495- 27 2.22 23 2.44 1 2.52
16 0.943 0.299 0.463- 22 0.41 25 2.08
17 0.720 0.117 0.255-
18 0.362 0.917 0.451- 20 2.58
19 0.338 0.326 0.659- 25 1.77 24 1.80
20 0.547 0.855 0.614- 31 2.15 18 2.58
21 0.892 0.896 0.528- 30 2.17
22 0.949 0.299 0.501- 16 0.41 25 1.89
23 0.258 0.615 0.272- 27 2.16 15 2.44
24 0.542 0.281 0.674- 11 1.71 19 1.80
25 0.169 0.334 0.549- 19 1.77 22 1.89 16 2.08
26 0.940 0.849 0.077- 6 2.28
27 0.062 0.566 0.386- 1 2.07 23 2.16 15 2.22
28 0.432 0.047 0.664- 5 2.43 12 2.47
29 0.670 0.460 0.863-
30 0.796 0.978 0.413- 21 2.17
31 0.494 0.784 0.468- 20 2.15
32 0.375 0.591 0.845-
33 0.526 0.630 0.591-
34 0.098 0.669 0.076-
35 0.971 0.576 0.775-
-----------------------------------------------------------------------------
| |
| 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 .
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)
0.013547140 0.665616200 0.438782480
0.224856990 0.103379670 0.365390860
0.540197050 0.368256170 0.128659920
0.614017730 0.385522950 0.483696310
0.308622860 0.943817120 0.750848400
0.159823170 0.773198400 0.110120790
0.847091990 0.066854960 0.674160040
0.144740280 0.293245470 0.036439570
0.128178460 0.172830340 0.388940570
0.887074020 0.171076780 0.049671260
0.600534010 0.201920280 0.623900040
0.351702650 0.104507910 0.859553210
0.844422590 0.624486650 0.135065220
0.484291220 0.436696590 0.354780710
0.288109890 0.602687660 0.495415760
0.943437730 0.299175550 0.462898870
0.719594070 0.117091920 0.254833500
0.361648450 0.916709470 0.451362670
0.337576890 0.325590500 0.659321390
0.547475180 0.854732370 0.614381330
0.892043490 0.895690960 0.527651830
0.949100700 0.299312150 0.500777130
0.257826760 0.615246500 0.272390040
0.542335270 0.280989450 0.673903650
0.168874430 0.334010410 0.549205450
0.940376010 0.849206450 0.076512710
0.062107930 0.566457240 0.385539830
0.431908380 0.047139110 0.664420490
0.670198440 0.460436110 0.862651520
0.795544670 0.977960910 0.413403300
0.494167750 0.783799050 0.467923850
0.375160160 0.591178870 0.845012860
0.525827370 0.629820450 0.590782700
0.098144280 0.668907890 0.075978960
0.970693600 0.575938890 0.775295110
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= 87
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.29E-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
non-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 19
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)
0.01354714 0.66561620 0.43878248
0.22485699 0.10337967 0.36539086
0.54019705 0.36825617 0.12865992
0.61401773 0.38552295 0.48369631
0.30862286 0.94381712 0.75084840
0.15982317 0.77319840 0.11012079
0.84709199 0.06685496 0.67416004
0.14474028 0.29324547 0.03643957
0.12817846 0.17283034 0.38894057
0.88707402 0.17107678 0.04967126
0.60053401 0.20192028 0.62390004
0.35170265 0.10450791 0.85955321
0.84442259 0.62448665 0.13506522
0.48429122 0.43669659 0.35478071
0.28810989 0.60268766 0.49541576
0.94343773 0.29917555 0.46289887
0.71959407 0.11709192 0.25483350
0.36164845 0.91670947 0.45136267
0.33757689 0.32559050 0.65932139
0.54747518 0.85473237 0.61438133
0.89204349 0.89569096 0.52765183
0.94910070 0.29931215 0.50077713
0.25782676 0.61524650 0.27239004
0.54233527 0.28098945 0.67390365
0.16887443 0.33401041 0.54920545
0.94037601 0.84920645 0.07651271
0.06210793 0.56645724 0.38553983
0.43190838 0.04713911 0.66442049
0.67019844 0.46043611 0.86265152
0.79554467 0.97796091 0.41340330
0.49416775 0.78379905 0.46792385
0.37516016 0.59117887 0.84501286
0.52582737 0.62982045 0.59078270
0.09814428 0.66890789 0.07597896
0.97069360 0.57593889 0.77529511
position of ions in cartesian coordinates (Angst):
0.10381309 13.08807790 4.75519982
1.72310160 2.03276479 3.95983575
4.13958401 7.24105790 1.39432100
4.70527927 7.58057632 5.24194267
2.36500784 18.55837041 8.13713933
1.22474093 15.20347746 1.19340763
6.49135063 1.31457576 7.30604764
1.10915924 5.76611500 0.39490509
0.98224436 3.39838026 4.21505008
6.79773692 3.36389983 0.53830036
4.60195217 3.97037866 6.76136695
2.69513258 2.05494949 9.31520162
6.47089475 12.27934345 1.46373691
3.71117205 8.58680872 3.84485080
2.20781490 11.85070773 5.36894940
7.22965767 5.88271876 5.01655541
5.51432132 2.30239013 2.76169690
2.77134824 18.02534998 4.89153461
2.58688547 6.40211856 7.14523733
4.19535705 16.80668806 6.65821021
6.83581847 17.61206092 5.71830007
7.27305357 5.88540474 5.42705196
1.97575224 12.09765345 2.95196168
4.15596941 5.52512365 7.30326907
1.29410164 6.56768009 5.95188226
7.20619540 16.69803135 0.82918813
0.47593928 11.13830536 4.17819538
3.30975711 0.92690103 7.20049760
5.13579767 9.05360127 9.34877881
6.09633836 19.22974317 4.48015905
3.78685689 15.41191910 5.07101242
2.87488982 11.62440924 9.15762407
4.02946772 12.38422249 6.40246572
0.75208943 13.15280273 0.82340374
7.43852213 11.32474399 8.40207468
--------------------------------------------------------------------------------------------------------
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 153595. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. 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
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 1474 (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 : 696
total energy-change (2. order) : 0.8715050E+03 (-0.3816390E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1509.03207575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.99567136
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00303510
eigenvalues EBANDS = -149.67678414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 871.50499038 eV
energy without entropy = 871.50802548 energy(sigma->0) = 871.50600208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5495367E+03 (-0.5295319E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1509.03207575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.99567136
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.00144420
eigenvalues EBANDS = -699.21795145
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.96830237 eV
energy without entropy = 321.96685817 energy(sigma->0) = 321.96782097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1203
total energy-change (2. order) :-0.1001626E+03 (-0.9495874E+02)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1509.03207575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.99567136
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01740947
eigenvalues EBANDS = -799.36166047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.80573968 eV
energy without entropy = 221.82314915 energy(sigma->0) = 221.81154283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.1460766E+02 (-0.1425144E+02)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1509.03207575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.99567136
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.03720585
eigenvalues EBANDS = -813.94952429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.19807947 eV
energy without entropy = 207.23528533 energy(sigma->0) = 207.21048142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.7093417E+00 (-0.6862572E+00)
number of electron 136.0000001 magnetization
augmentation part -7.6447617 magnetization
Broyden mixing:
rms(total) = 0.10097E+03 rms(broyden)= 0.10097E+03
rms(prec ) = 0.10103E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1509.03207575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.99567136
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.05445800
eigenvalues EBANDS = -814.64161383
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 206.48873779 eV
energy without entropy = 206.54319579 energy(sigma->0) = 206.50689046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1230
total energy-change (2. order) :-0.1663843E+02 (-0.1007261E+03)
number of electron 136.0000011 magnetization
augmentation part -8.3228043 magnetization
Broyden mixing:
rms(total) = 0.16135E+02 rms(broyden)= 0.16135E+02
rms(prec ) = 0.16776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1720.59631845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.41260584
PAW double counting = 970793.71581787 -970235.38454445
entropy T*S EENTRO = -0.02227246
eigenvalues EBANDS = -624.49373248
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 189.85030876 eV
energy without entropy = 189.87258122 energy(sigma->0) = 189.85773292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1167
total energy-change (2. order) : 0.3596355E+01 (-0.1043203E+03)
number of electron 136.0000003 magnetization
augmentation part -7.2529002 magnetization
Broyden mixing:
rms(total) = 0.22690E+02 rms(broyden)= 0.22690E+02
rms(prec ) = 0.23386E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
1.2681 0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1535.40559256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.46079086
PAW double counting = 695105.59893528 -694546.35182640
entropy T*S EENTRO = 0.00098698
eigenvalues EBANDS = -801.97901345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 193.44666356 eV
energy without entropy = 193.44567658 energy(sigma->0) = 193.44633457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) : 0.4597440E+02 (-0.7226951E+02)
number of electron 136.0000003 magnetization
augmentation part -6.8469452 magnetization
Broyden mixing:
rms(total) = 0.21173E+02 rms(broyden)= 0.21173E+02
rms(prec ) = 0.21327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
1.2048 0.5479 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1593.27501025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.84549899
PAW double counting = 878908.53673530 -878349.46782362
entropy T*S EENTRO = 0.00618269
eigenvalues EBANDS = -699.57748519
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.42106451 eV
energy without entropy = 239.41488182 energy(sigma->0) = 239.41900361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1634249E+02 (-0.1573301E+02)
number of electron 136.0000005 magnetization
augmentation part -7.1350364 magnetization
Broyden mixing:
rms(total) = 0.18330E+02 rms(broyden)= 0.18330E+02
rms(prec ) = 0.18603E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4875
1.1433 0.5692 0.1868 0.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1593.65978962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.78504808
PAW double counting = 882372.22627174 -881813.16602905
entropy T*S EENTRO = 0.00953147
eigenvalues EBANDS = -715.59032872
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.07857231 eV
energy without entropy = 223.06904084 energy(sigma->0) = 223.07539515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.5464311E+01 (-0.2379317E+01)
number of electron 136.0000003 magnetization
augmentation part -7.0916443 magnetization
Broyden mixing:
rms(total) = 0.20655E+02 rms(broyden)= 0.20655E+02
rms(prec ) = 0.20832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5006
1.1605 0.6045 0.2866 0.2866 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1596.59522684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36423481
PAW double counting = 822363.57513049 -821804.80234981
entropy T*S EENTRO = 0.05776826
eigenvalues EBANDS = -707.37216842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.54288344 eV
energy without entropy = 228.48511518 energy(sigma->0) = 228.52362735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1023
total energy-change (2. order) :-0.1869736E+02 (-0.6210583E+01)
number of electron 136.0000003 magnetization
augmentation part -7.1133135 magnetization
Broyden mixing:
rms(total) = 0.19682E+02 rms(broyden)= 0.19682E+02
rms(prec ) = 0.20115E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5527
1.1990 0.5480 0.5480 0.5990 0.1733 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1597.59845638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.72466799
PAW double counting = 917277.10099382 -916718.01900761
entropy T*S EENTRO = 0.00139453
eigenvalues EBANDS = -724.95870041
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 209.84552052 eV
energy without entropy = 209.84412599 energy(sigma->0) = 209.84505568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.4073171E+01 (-0.9460177E+01)
number of electron 136.0000001 magnetization
augmentation part -7.2547131 magnetization
Broyden mixing:
rms(total) = 0.15021E+02 rms(broyden)= 0.15021E+02
rms(prec ) = 0.15377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5878
1.2364 0.7746 0.7746 0.5830 0.1750 0.2855 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1585.95622072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.27333020
PAW double counting = 1137505.75730805 -1136946.00953455
entropy T*S EENTRO = -0.00218820
eigenvalues EBANDS = -740.78764914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 205.77234981 eV
energy without entropy = 205.77453801 energy(sigma->0) = 205.77307921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.3996426E+02 (-0.7276982E+01)
number of electron 136.0000001 magnetization
augmentation part -7.6275433 magnetization
Broyden mixing:
rms(total) = 0.10950E+02 rms(broyden)= 0.10949E+02
rms(prec ) = 0.12047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5708
1.2637 0.8540 0.8540 0.5962 0.1753 0.2913 0.2913 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1584.97711865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.71183228
PAW double counting = 1677145.12266651 -1676584.28494497
entropy T*S EENTRO = 0.02593378
eigenvalues EBANDS = -783.41058375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 165.80808520 eV
energy without entropy = 165.78215142 energy(sigma->0) = 165.79944061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.8959674E+01 (-0.2845521E+01)
number of electron 136.0000000 magnetization
augmentation part -7.8183580 magnetization
Broyden mixing:
rms(total) = 0.12195E+02 rms(broyden)= 0.12195E+02
rms(prec ) = 0.13246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
1.0226 1.0226 1.0382 0.1755 0.4724 0.4724 0.5525 0.3967 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1575.66012796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.67009291
PAW double counting = 1852401.64014906 -1851840.57563204
entropy T*S EENTRO = -0.03883672
eigenvalues EBANDS = -801.89101307
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.84841093 eV
energy without entropy = 156.88724766 energy(sigma->0) = 156.86135651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) : 0.4243830E+02 (-0.2524228E+01)
number of electron 136.0000002 magnetization
augmentation part -7.6416936 magnetization
Broyden mixing:
rms(total) = 0.10412E+02 rms(broyden)= 0.10412E+02
rms(prec ) = 0.11261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
1.6314 1.6314 0.1755 0.6797 0.6797 0.7904 0.6549 0.4346 0.4346 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1578.04412798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.66474434
PAW double counting = 1589195.26410459 -1588634.90938846
entropy T*S EENTRO = -0.04773565
eigenvalues EBANDS = -755.35535857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 199.28671415 eV
energy without entropy = 199.33444980 energy(sigma->0) = 199.30262604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.1529167E+02 (-0.4572194E+01)
number of electron 136.0000005 magnetization
augmentation part -8.0079595 magnetization
Broyden mixing:
rms(total) = 0.12498E+02 rms(broyden)= 0.12498E+02
rms(prec ) = 0.13577E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
1.8008 1.8008 0.9022 0.7743 0.7743 0.1755 0.5844 0.4192 0.4192 0.2799
0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1584.82442419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.37402136
PAW double counting = 1810319.03999663 -1809758.54508677
entropy T*S EENTRO = -0.02464871
eigenvalues EBANDS = -764.32073712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 183.99504305 eV
energy without entropy = 184.01969176 energy(sigma->0) = 184.00325929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8948539E+02 (-0.7347660E+01)
number of electron 136.0000013 magnetization
augmentation part -9.4855355 magnetization
Broyden mixing:
rms(total) = 0.19917E+02 rms(broyden)= 0.19917E+02
rms(prec ) = 0.21395E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
1.8148 1.8148 0.9116 0.7786 0.7786 0.1755 0.5663 0.4197 0.4197 0.2795
0.3535 0.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1586.32817631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.23239560
PAW double counting = 2459507.24994413 -2458945.90547597
entropy T*S EENTRO = -0.02870572
eigenvalues EBANDS = -854.28950344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.50965166 eV
energy without entropy = 94.53835738 energy(sigma->0) = 94.51922023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.2499360E+01 (-0.2335409E+01)
number of electron 136.0000014 magnetization
augmentation part -9.5636776 magnetization
Broyden mixing:
rms(total) = 0.22215E+02 rms(broyden)= 0.22215E+02
rms(prec ) = 0.23620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
1.7927 1.7927 0.9091 0.7820 0.7820 0.1755 0.5844 0.4214 0.4214 0.3665
0.2790 0.0115 0.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1586.45928038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.21877016
PAW double counting = 2459197.21619991 -2458635.87273548
entropy T*S EENTRO = -0.02677125
eigenvalues EBANDS = -856.67231602
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.01029120 eV
energy without entropy = 92.03706244 energy(sigma->0) = 92.01921495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) : 0.6581246E+01 (-0.1279705E+00)
number of electron 136.0000014 magnetization
augmentation part -9.5481997 magnetization
Broyden mixing:
rms(total) = 0.22018E+02 rms(broyden)= 0.22018E+02
rms(prec ) = 0.23392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5952
1.6370 1.6370 0.9489 0.7789 0.7789 0.6376 0.1755 0.4199 0.4199 0.2728
0.1989 0.1909 0.1909 0.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1586.53439431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.29588564
PAW double counting = 2427575.74648122 -2427014.45627052
entropy T*S EENTRO = -0.04508331
eigenvalues EBANDS = -849.86727436
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 98.59153765 eV
energy without entropy = 98.63662095 energy(sigma->0) = 98.60656542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) : 0.1451155E+02 (-0.1943723E+00)
number of electron 136.0000015 magnetization
augmentation part -9.2015444 magnetization
Broyden mixing:
rms(total) = 0.21096E+02 rms(broyden)= 0.21095E+02
rms(prec ) = 0.22435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6052
1.6481 1.6481 0.9112 0.8371 0.8371 0.1755 0.4189 0.4189 0.5749 0.4103
0.4103 0.3697 0.2782 0.0933 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1583.59413123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.64647033
PAW double counting = 2354488.93370427 -2353927.73387276
entropy T*S EENTRO = -0.02247000
eigenvalues EBANDS = -837.87763860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.10308591 eV
energy without entropy = 113.12555591 energy(sigma->0) = 113.11057591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1537152E+02 (-0.3548691E+00)
number of electron 136.0000013 magnetization
augmentation part -9.1056344 magnetization
Broyden mixing:
rms(total) = 0.20257E+02 rms(broyden)= 0.20257E+02
rms(prec ) = 0.21464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
1.5136 1.5136 1.6286 0.9367 0.7995 0.7995 0.6628 0.6628 0.1755 0.4024
0.4024 0.4252 0.4252 0.2773 0.0973 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1581.33621678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.90165494
PAW double counting = 2256490.31316833 -2255929.16619957
entropy T*S EENTRO = -0.09184674
eigenvalues EBANDS = -824.38661371
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 128.47460117 eV
energy without entropy = 128.56644791 energy(sigma->0) = 128.50521675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.7856214E+01 (-0.5579133E+01)
number of electron 136.0000007 magnetization
augmentation part -8.1546276 magnetization
Broyden mixing:
rms(total) = 0.20968E+02 rms(broyden)= 0.20968E+02
rms(prec ) = 0.22216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6657
2.0561 1.5054 1.5054 0.9652 0.1755 0.6637 0.6637 0.6961 0.6961 0.4620
0.4620 0.3947 0.3947 0.2745 0.2579 0.0974 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1582.39722095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.02905026
PAW double counting = 2201196.82834307 -2200635.70173549
entropy T*S EENTRO = -0.04502795
eigenvalues EBANDS = -831.08088600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.61838699 eV
energy without entropy = 120.66341494 energy(sigma->0) = 120.63339631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.1388432E+02 (-0.3345942E+00)
number of electron 136.0000007 magnetization
augmentation part -8.1823229 magnetization
Broyden mixing:
rms(total) = 0.24317E+02 rms(broyden)= 0.24317E+02
rms(prec ) = 0.25460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6299
2.1118 1.4919 1.4919 0.9479 0.6732 0.6732 0.6898 0.6898 0.1755 0.4545
0.4545 0.3902 0.3902 0.2762 0.2253 0.0974 0.0468 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1582.64617374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36404094
PAW double counting = 2276151.75573333 -2275590.45853834
entropy T*S EENTRO = -0.06171568
eigenvalues EBANDS = -845.53516094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.73406825 eV
energy without entropy = 106.79578393 energy(sigma->0) = 106.75464014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1197800E+01 (-0.4763454E-01)
number of electron 136.0000007 magnetization
augmentation part -8.1800583 magnetization
Broyden mixing:
rms(total) = 0.25575E+02 rms(broyden)= 0.25575E+02
rms(prec ) = 0.26659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
1.5131 1.5131 1.3714 1.3714 0.6579 0.6579 0.6477 0.6477 0.1755 0.4996
0.3947 0.3947 0.3977 0.2757 0.2492 0.2492 0.0974 0.1454 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1582.60699323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.37323560
PAW double counting = 2268691.51765142 -2268130.23091351
entropy T*S EENTRO = -0.05669642
eigenvalues EBANDS = -844.36190925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.93186797 eV
energy without entropy = 107.98856439 energy(sigma->0) = 107.95076678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3508710E+02 (-0.9376859E+00)
number of electron 136.0000008 magnetization
augmentation part -8.0834250 magnetization
Broyden mixing:
rms(total) = 0.21728E+02 rms(broyden)= 0.21728E+02
rms(prec ) = 0.22691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
1.5457 1.5457 1.4197 1.4197 0.6530 0.6530 0.6382 0.6382 0.5395 0.4040
0.4040 0.1755 0.2740 0.2740 0.3551 0.2820 0.2820 0.2720 0.0974 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1580.94949171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.31770065
PAW double counting = 2015512.65411603 -2014951.63513894
entropy T*S EENTRO = -0.09394438
eigenvalues EBANDS = -809.68283884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 143.01896608 eV
energy without entropy = 143.11291047 energy(sigma->0) = 143.05028088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.9043709E+01 (-0.4040773E+00)
number of electron 136.0000007 magnetization
augmentation part -8.0178505 magnetization
Broyden mixing:
rms(total) = 0.19935E+02 rms(broyden)= 0.19935E+02
rms(prec ) = 0.20859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6085
1.4857 1.4857 1.5388 1.5388 0.6511 0.6511 0.4232 0.4232 0.1755 0.6016
0.6016 0.4400 0.4400 0.4619 0.4619 0.3870 0.3870 0.2784 0.2008 0.0974
0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1579.87683858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.48100468
PAW double counting = 1965727.27481407 -1965166.34457152
entropy T*S EENTRO = -0.08223874
eigenvalues EBANDS = -801.47145005
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.06267507 eV
energy without entropy = 152.14491381 energy(sigma->0) = 152.09008798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.2359305E+02 (-0.9525857E+00)
number of electron 136.0000008 magnetization
augmentation part -8.0913663 magnetization
Broyden mixing:
rms(total) = 0.22548E+02 rms(broyden)= 0.22548E+02
rms(prec ) = 0.23571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
1.4862 1.4862 1.5223 1.5223 0.4959 0.4959 0.6450 0.6450 0.1755 0.6344
0.6344 0.4594 0.4594 0.3961 0.3961 0.4159 0.4159 0.2770 0.2393 0.0974
0.1691 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1577.41674081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.19555652
PAW double counting = 2116330.48072785 -2115769.35078701
entropy T*S EENTRO = -0.06952520
eigenvalues EBANDS = -828.02245507
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 128.46962780 eV
energy without entropy = 128.53915301 energy(sigma->0) = 128.49280287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 807
total energy-change (2. order) :-0.2015884E+01 (-0.8859722E-01)
number of electron 136.0000008 magnetization
augmentation part -8.1136599 magnetization
Broyden mixing:
rms(total) = 0.23179E+02 rms(broyden)= 0.23179E+02
rms(prec ) = 0.24189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5802
1.4921 1.4921 1.5130 1.5130 0.5262 0.5262 0.6426 0.6426 0.6428 0.6428
0.1755 0.4530 0.4530 0.4162 0.4162 0.3950 0.3950 0.2781 0.2058 0.1892
0.1892 0.0974 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1576.74093561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.18779419
PAW double counting = 2135895.86977050 -2135334.73600373
entropy T*S EENTRO = -0.07107724
eigenvalues EBANDS = -830.72418019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.45374412 eV
energy without entropy = 126.52482136 energy(sigma->0) = 126.47743654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) : 0.3802149E+00 (-0.4163125E-02)
number of electron 136.0000008 magnetization
augmentation part -8.1145039 magnetization
Broyden mixing:
rms(total) = 0.23128E+02 rms(broyden)= 0.23128E+02
rms(prec ) = 0.24141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5640
1.4913 1.4913 1.5115 1.5115 0.5152 0.5152 0.6423 0.6423 0.6471 0.6471
0.1755 0.4526 0.4526 0.4193 0.4193 0.3902 0.3902 0.2782 0.2373 0.2373
0.2011 0.0974 0.0468 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1576.85909365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.19215233
PAW double counting = 2130256.56536698 -2129695.42570495
entropy T*S EENTRO = -0.07160332
eigenvalues EBANDS = -830.22681827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.83395902 eV
energy without entropy = 126.90556235 energy(sigma->0) = 126.85782680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.2475642E+00 (-0.7115178E-02)
number of electron 136.0000008 magnetization
augmentation part -8.1215271 magnetization
Broyden mixing:
rms(total) = 0.22853E+02 rms(broyden)= 0.22853E+02
rms(prec ) = 0.23885E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6004
1.4919 1.4919 1.5147 1.5147 0.6855 0.6855 0.5469 0.6381 0.6381 0.1755
0.6342 0.6342 0.4194 0.4194 0.4425 0.4425 0.4295 0.4295 0.4176 0.4176
0.3225 0.2793 0.1943 0.0974 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1577.54518299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.15683506
PAW double counting = 2116040.96619192 -2115479.79586062
entropy T*S EENTRO = -0.06348519
eigenvalues EBANDS = -829.86239784
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.58639479 eV
energy without entropy = 126.64987999 energy(sigma->0) = 126.60755653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.5688220E-01 (-0.4902463E-01)
number of electron 136.0000008 magnetization
augmentation part -8.1500475 magnetization
Broyden mixing:
rms(total) = 0.21945E+02 rms(broyden)= 0.21944E+02
rms(prec ) = 0.23035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
1.5095 1.5095 1.5276 1.5276 1.0669 1.0669 0.6433 0.6240 0.6240 0.6691
0.6691 0.1755 0.7068 0.7068 0.4798 0.4798 0.4003 0.4003 0.4331 0.4331
0.3623 0.3623 0.2789 0.1947 0.0974 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1579.69837452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.98064613
PAW double counting = 2064595.52106401 -2064034.26784278
entropy T*S EENTRO = -0.07639935
eigenvalues EBANDS = -828.01225320
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.52951259 eV
energy without entropy = 126.60591194 energy(sigma->0) = 126.55497904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.5009174E+00 (-0.4509024E+00)
number of electron 136.0000007 magnetization
augmentation part -8.2486465 magnetization
Broyden mixing:
rms(total) = 0.19790E+02 rms(broyden)= 0.19790E+02
rms(prec ) = 0.21032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
1.5783 1.5783 1.6211 1.6211 1.1878 1.1878 0.6531 0.7495 0.7495 0.6557
0.6557 0.1755 0.6756 0.6756 0.4945 0.4945 0.4757 0.4757 0.4016 0.4016
0.3515 0.3515 0.2789 0.3176 0.1946 0.0974 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1585.89631216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.34866323
PAW double counting = 1923826.12004717 -1923264.65593709
entropy T*S EENTRO = -0.02127842
eigenvalues EBANDS = -823.21322567
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.02859517 eV
energy without entropy = 126.04987360 energy(sigma->0) = 126.03568798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.1278672E+02 (-0.1567975E+00)
number of electron 136.0000007 magnetization
augmentation part -8.2794259 magnetization
Broyden mixing:
rms(total) = 0.17919E+02 rms(broyden)= 0.17919E+02
rms(prec ) = 0.19172E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
1.7135 1.7135 1.3142 1.3142 1.5824 1.5824 0.6582 0.8953 0.8953 0.1755
0.6461 0.6461 0.7378 0.5608 0.5608 0.5130 0.5130 0.5291 0.5291 0.4050
0.4050 0.3738 0.3738 0.3586 0.2789 0.1947 0.0974 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1587.15746258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.37853635
PAW double counting = 1785703.41139817 -1785142.05120387
entropy T*S EENTRO = -0.01477743
eigenvalues EBANDS = -809.03807168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 138.81531083 eV
energy without entropy = 138.83008826 energy(sigma->0) = 138.82023664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.1682719E+02 (-0.1746193E+01)
number of electron 136.0000014 magnetization
augmentation part -9.3274970 magnetization
Broyden mixing:
rms(total) = 0.14942E+02 rms(broyden)= 0.14941E+02
rms(prec ) = 0.16318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
1.8441 1.8441 1.3121 1.3121 1.5593 1.5593 0.6584 0.8772 0.8772 0.1755
0.6347 0.6347 0.6681 0.6681 0.6724 0.4966 0.4966 0.4042 0.4042 0.4655
0.4655 0.3854 0.3854 0.3390 0.2791 0.0974 0.1947 0.2485 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1592.51190079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.85369841
PAW double counting = 1528595.68771659 -1528034.54931386
entropy T*S EENTRO = 0.00845416
eigenvalues EBANDS = -787.18271705
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.64250522 eV
energy without entropy = 155.63405106 energy(sigma->0) = 155.63968717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.2116388E+02 (-0.2686079E+01)
number of electron 136.0000006 magnetization
augmentation part -8.0216078 magnetization
Broyden mixing:
rms(total) = 0.13538E+02 rms(broyden)= 0.13538E+02
rms(prec ) = 0.14597E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
1.7761 1.7761 1.3344 1.3344 1.6390 1.6390 0.6589 0.9011 0.9011 0.1755
0.6511 0.6511 0.6419 0.6419 0.6928 0.4703 0.4703 0.4984 0.4691 0.4691
0.4011 0.4011 0.3435 0.3435 0.2789 0.3211 0.3211 0.1947 0.0974 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1591.01782195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.27525645
PAW double counting = 1391255.14292738 -1390694.33959578
entropy T*S EENTRO = 0.04496295
eigenvalues EBANDS = -766.79280046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 176.80638025 eV
energy without entropy = 176.76141730 energy(sigma->0) = 176.79139260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.3439936E+01 (-0.1407206E+00)
number of electron 136.0000006 magnetization
augmentation part -8.0664113 magnetization
Broyden mixing:
rms(total) = 0.13813E+02 rms(broyden)= 0.13813E+02
rms(prec ) = 0.14932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
1.7663 1.7663 1.6819 1.6819 1.3765 1.3765 0.6594 0.9627 0.9627 0.1755
0.6666 0.6666 0.7272 0.6103 0.6103 0.4671 0.4671 0.4751 0.4751 0.4074
0.4074 0.4848 0.3867 0.3867 0.3754 0.3754 0.2790 0.0974 0.1947 0.2112
0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1592.77938354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.23969740
PAW double counting = 1405629.38051150 -1405068.60294391
entropy T*S EENTRO = 0.04162263
eigenvalues EBANDS = -768.47762912
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 173.36644474 eV
energy without entropy = 173.32482211 energy(sigma->0) = 173.35257053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.6216694E+01 (-0.1330081E+00)
number of electron 136.0000005 magnetization
augmentation part -8.2680363 magnetization
Broyden mixing:
rms(total) = 0.13831E+02 rms(broyden)= 0.13831E+02
rms(prec ) = 0.14897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
1.8198 1.8198 1.4266 1.4266 1.6154 1.6154 1.0809 1.0809 0.6597 0.7240
0.7240 0.1755 0.6240 0.6240 0.7016 0.5483 0.5483 0.5706 0.4505 0.4505
0.4078 0.4078 0.3877 0.3877 0.3912 0.3912 0.3060 0.2808 0.2745 0.1947
0.0974 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1596.11451003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.10740851
PAW double counting = 1334057.78268170 -1333497.22594568
entropy T*S EENTRO = 0.02224526
eigenvalues EBANDS = -758.81788812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 179.58313917 eV
energy without entropy = 179.56089392 energy(sigma->0) = 179.57572409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.1646871E+02 (-0.7359998E+00)
number of electron 136.0000006 magnetization
augmentation part -7.9342110 magnetization
Broyden mixing:
rms(total) = 0.14313E+02 rms(broyden)= 0.14313E+02
rms(prec ) = 0.15164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
1.8413 1.8413 1.4406 1.4406 1.6506 1.6506 1.1933 1.1933 0.6598 0.7875
0.7875 0.1755 0.6285 0.6285 0.7371 0.5789 0.5789 0.4531 0.4531 0.4063
0.4063 0.4710 0.3693 0.3693 0.4038 0.4038 0.3739 0.3739 0.2790 0.0974
0.1947 0.0468 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1596.65766209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.31357947
PAW double counting = 1204383.15064259 -1203823.04716012
entropy T*S EENTRO = 0.01254407
eigenvalues EBANDS = -741.13690273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 196.05184681 eV
energy without entropy = 196.03930275 energy(sigma->0) = 196.04766546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) : 0.7669010E+01 (-0.2906741E+00)
number of electron 136.0000006 magnetization
augmentation part -7.9018138 magnetization
Broyden mixing:
rms(total) = 0.16481E+02 rms(broyden)= 0.16481E+02
rms(prec ) = 0.17137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
1.8315 1.8315 1.4465 1.4465 1.6587 1.6587 1.2065 1.2065 0.6598 0.7882
0.7882 0.7400 0.6285 0.6285 0.1755 0.5836 0.5836 0.4544 0.4544 0.4737
0.4061 0.4061 0.4038 0.4038 0.3689 0.3689 0.3511 0.3511 0.2789 0.0468
0.0974 0.1947 0.2144 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1600.84831115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.25291131
PAW double counting = 1127170.79171605 -1126610.96944672
entropy T*S EENTRO = -0.00459382
eigenvalues EBANDS = -729.03956110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 203.72085652 eV
energy without entropy = 203.72545033 energy(sigma->0) = 203.72238779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.2572802E-01 (-0.2605229E-01)
number of electron 136.0000006 magnetization
augmentation part -7.9127615 magnetization
Broyden mixing:
rms(total) = 0.16915E+02 rms(broyden)= 0.16915E+02
rms(prec ) = 0.17553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
1.8359 1.8359 1.4641 1.4641 1.6126 1.6126 1.2207 1.2207 0.6598 0.7806
0.7806 0.7287 0.6290 0.6290 0.1755 0.5855 0.5855 0.4601 0.4601 0.4910
0.4049 0.4049 0.4088 0.4088 0.3680 0.3680 0.3616 0.3616 0.2790 0.1947
0.2337 0.0468 0.0432 0.0974 0.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1600.83335057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.25445099
PAW double counting = 1127129.95847586 -1126570.13570609
entropy T*S EENTRO = -0.00495030
eigenvalues EBANDS = -729.07885399
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 203.69512849 eV
energy without entropy = 203.70007879 energy(sigma->0) = 203.69677859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.1454745E+01 (-0.3553943E-01)
number of electron 136.0000006 magnetization
augmentation part -7.8523407 magnetization
Broyden mixing:
rms(total) = 0.16483E+02 rms(broyden)= 0.16483E+02
rms(prec ) = 0.17126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
1.8460 1.8460 1.4512 1.4512 1.6112 1.6112 1.2484 1.2484 0.6598 0.7950
0.7950 0.7048 0.6249 0.6249 0.1755 0.5868 0.5868 0.4660 0.4660 0.4868
0.4552 0.4552 0.4059 0.4059 0.2812 0.2812 0.3770 0.3770 0.3748 0.3571
0.2790 0.1947 0.2474 0.0974 0.0468 0.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1599.57324484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.35743403
PAW double counting = 1151539.21079107 -1150979.46536257
entropy T*S EENTRO = 0.00276461
eigenvalues EBANDS = -728.71160483
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 205.14987397 eV
energy without entropy = 205.14710937 energy(sigma->0) = 205.14895244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.3144806E+00 (-0.6538887E-02)
number of electron 136.0000006 magnetization
augmentation part -7.8622866 magnetization
Broyden mixing:
rms(total) = 0.16901E+02 rms(broyden)= 0.16901E+02
rms(prec ) = 0.17535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
1.8982 1.8982 1.8895 1.3992 1.3992 1.3935 1.3935 1.2578 0.6599 0.8155
0.8155 0.7785 0.6589 0.6589 0.6116 0.6116 0.1755 0.5034 0.5034 0.4952
0.4952 0.5115 0.4318 0.4318 0.4120 0.4120 0.4176 0.4176 0.3759 0.3759
0.3328 0.2791 0.2541 0.1947 0.0974 0.0468 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1600.25658714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.30754481
PAW double counting = 1135082.28913840 -1134522.54622966
entropy T*S EENTRO = 0.00443724
eigenvalues EBANDS = -728.39178524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.83539335 eV
energy without entropy = 204.83095611 energy(sigma->0) = 204.83391427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) : 0.2475383E+01 (-0.2628762E-01)
number of electron 136.0000006 magnetization
augmentation part -7.8778861 magnetization
Broyden mixing:
rms(total) = 0.17840E+02 rms(broyden)= 0.17840E+02
rms(prec ) = 0.18415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
2.1976 2.1976 2.2661 1.6244 1.6244 1.3115 1.3115 0.6599 0.9269 0.9269
1.0246 0.7790 0.7790 0.8321 0.6210 0.6210 0.1755 0.5294 0.5294 0.4302
0.4302 0.4997 0.4997 0.4410 0.4410 0.4094 0.4094 0.4165 0.4165 0.3766
0.3766 0.3398 0.2791 0.2520 0.1947 0.0974 0.0468 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1601.66927143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.21074841
PAW double counting = 1078694.06983181 -1078134.40705607
entropy T*S EENTRO = 0.01276398
eigenvalues EBANDS = -724.52870775
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.31077670 eV
energy without entropy = 207.29801272 energy(sigma->0) = 207.30652204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.3102916E+01 (-0.8916442E-01)
number of electron 136.0000008 magnetization
augmentation part -8.4852246 magnetization
Broyden mixing:
rms(total) = 0.19178E+02 rms(broyden)= 0.19178E+02
rms(prec ) = 0.19773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.2481 2.2481 2.2839 1.6447 1.6447 1.3096 1.3096 0.6599 0.9295 0.9295
1.0251 0.7820 0.7820 0.8283 0.6224 0.6224 0.1755 0.5305 0.5305 0.4263
0.4263 0.4953 0.4953 0.4422 0.4422 0.4093 0.4093 0.4173 0.4173 0.3770
0.3770 0.3402 0.2791 0.2519 0.1947 0.0468 0.0974 0.0493 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1601.23963624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.30921054
PAW double counting = 1051061.88123425 -1050502.11623387
entropy T*S EENTRO = -0.06179839
eigenvalues EBANDS = -727.99045866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.20786113 eV
energy without entropy = 204.26965951 energy(sigma->0) = 204.22846059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) : 0.4174640E+01 (-0.5898053E-01)
number of electron 136.0000007 magnetization
augmentation part -8.4898970 magnetization
Broyden mixing:
rms(total) = 0.19998E+02 rms(broyden)= 0.19998E+02
rms(prec ) = 0.20527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
2.1400 2.1400 2.2483 1.6123 1.6123 1.3203 1.3203 0.9231 0.9231 0.6599
1.0190 0.7771 0.7771 0.8400 0.6212 0.6212 0.4217 0.1755 0.5315 0.5315
0.4316 0.4316 0.5005 0.5005 0.4429 0.4429 0.4094 0.4094 0.4201 0.4201
0.3774 0.3774 0.3406 0.2791 0.0468 0.2510 0.1947 0.0974 0.0493 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1602.34926225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.27233987
PAW double counting = 1001309.07167576 -1000749.40168284
entropy T*S EENTRO = -0.09122797
eigenvalues EBANDS = -722.61862631
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.38250110 eV
energy without entropy = 208.47372907 energy(sigma->0) = 208.41291042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.2514757E+00 (-0.1277767E-01)
number of electron 136.0000007 magnetization
augmentation part -8.3845514 magnetization
Broyden mixing:
rms(total) = 0.20031E+02 rms(broyden)= 0.20031E+02
rms(prec ) = 0.20552E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
2.1793 2.1793 2.2969 1.6201 1.6201 1.2972 1.2972 0.6599 0.8943 0.8943
1.0056 0.8328 0.7365 0.7365 0.5441 0.5441 0.6139 0.6139 0.1755 0.4442
0.4442 0.5296 0.5296 0.4855 0.4855 0.4484 0.4484 0.4093 0.4093 0.4270
0.4270 0.3789 0.3789 0.3425 0.2790 0.1947 0.2673 0.2553 0.0468 0.0974
0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1602.16514224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.27747991
PAW double counting = 1008416.95167319 -1007857.27273386
entropy T*S EENTRO = -0.07870925
eigenvalues EBANDS = -723.07054711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.13102540 eV
energy without entropy = 208.20973465 energy(sigma->0) = 208.15726181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.3497555E+01 (-0.2943453E+00)
number of electron 136.0000005 magnetization
augmentation part -7.9245708 magnetization
Broyden mixing:
rms(total) = 0.20415E+02 rms(broyden)= 0.20415E+02
rms(prec ) = 0.20895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
2.6688 2.6688 2.4714 1.6638 1.6638 1.3010 1.3010 0.9921 0.9921 0.6599
0.8652 0.8652 0.9216 0.9216 0.7277 0.7277 0.1755 0.6208 0.6208 0.4271
0.4271 0.5376 0.5376 0.5137 0.5137 0.4542 0.4542 0.4823 0.4083 0.4083
0.3732 0.3732 0.3698 0.3698 0.0468 0.3371 0.0974 0.1947 0.2790 0.2575
0.2590 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1602.41852949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.26458210
PAW double counting = 975292.70635386 -974733.10406373
entropy T*S EENTRO = 0.05081434
eigenvalues EBANDS = -719.38537694
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.62858051 eV
energy without entropy = 211.57776617 energy(sigma->0) = 211.61164240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) : 0.9143905E+01 (-0.2738049E+00)
number of electron 136.0000003 magnetization
augmentation part -7.9937066 magnetization
Broyden mixing:
rms(total) = 0.23094E+02 rms(broyden)= 0.23094E+02
rms(prec ) = 0.23447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
2.8405 2.8405 2.4454 1.6921 1.6921 1.3089 1.3089 1.0938 1.0938 0.6599
0.9059 0.9059 1.0267 0.8068 0.7256 0.7256 0.1755 0.6308 0.6308 0.4251
0.4251 0.5303 0.5303 0.4511 0.4511 0.4918 0.4679 0.4679 0.4077 0.4077
0.4121 0.3820 0.3820 0.3563 0.3563 0.3446 0.0468 0.0974 0.1947 0.2789
0.2733 0.2548 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1605.79622634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.03487917
PAW double counting = 864801.27013069 -864241.93093340
entropy T*S EENTRO = -0.01208691
eigenvalues EBANDS = -706.76748405
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 220.77248539 eV
energy without entropy = 220.78457230 energy(sigma->0) = 220.77651436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) : 0.2356271E+01 (-0.2965639E+00)
number of electron 136.0000004 magnetization
augmentation part -7.8271498 magnetization
Broyden mixing:
rms(total) = 0.24077E+02 rms(broyden)= 0.24077E+02
rms(prec ) = 0.24404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
3.1280 3.1280 2.4724 1.7279 1.7279 1.3157 1.3157 1.1155 1.1155 0.6599
1.0715 0.9211 0.9211 0.8102 0.7460 0.7460 0.6289 0.6289 0.1755 0.4219
0.4219 0.5205 0.5205 0.4530 0.4530 0.5020 0.5020 0.4494 0.4494 0.4085
0.4085 0.4689 0.3743 0.3743 0.3692 0.3692 0.3385 0.2790 0.1947 0.2657
0.2554 0.0974 0.0468 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1605.05986207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.13727396
PAW double counting = 873563.33206345 -873004.01360266
entropy T*S EENTRO = -0.02868052
eigenvalues EBANDS = -705.00785293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.12875589 eV
energy without entropy = 223.15743641 energy(sigma->0) = 223.13831606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.6297616E+01 (-0.2624181E+00)
number of electron 136.0000004 magnetization
augmentation part -7.7970683 magnetization
Broyden mixing:
rms(total) = 0.25550E+02 rms(broyden)= 0.25550E+02
rms(prec ) = 0.25802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
1.9487 1.9487 1.5523 1.5523 2.5272 2.2724 1.9902 0.9738 0.9738 0.9517
0.9517 0.8380 0.8380 0.4301 0.4301 0.6254 0.6254 0.1182 0.5947 0.5947
0.6247 0.0437 0.1511 0.1511 0.5297 0.5297 0.4732 0.4732 0.0677 0.0775
0.4642 0.4642 0.3252 0.3252 0.1862 0.2281 0.3545 0.3545 0.3871 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1606.79691465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.09781222
PAW double counting = 796919.45916429 -796360.23369190
entropy T*S EENTRO = -0.02973361
eigenvalues EBANDS = -696.91860452
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.42637195 eV
energy without entropy = 229.45610556 energy(sigma->0) = 229.43628315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1497785E+02 (-0.3210185E+02)
number of electron 135.9999998 magnetization
augmentation part -7.2336661 magnetization
Broyden mixing:
rms(total) = 0.56016E+02 rms(broyden)= 0.56016E+02
rms(prec ) = 0.56089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
2.4875 2.2742 1.9311 1.9311 1.5771 1.5771 1.9197 0.9425 0.9425 0.9263
0.9263 0.8951 0.8951 0.6368 0.6368 0.4300 0.4300 0.5956 0.5956 0.1211
0.6166 0.1837 0.1837 0.0209 0.0209 0.5265 0.5265 0.4741 0.4741 0.4733
0.4733 0.0706 0.1015 0.3293 0.3293 0.3578 0.3578 0.2329 0.2329 0.3246
0.3839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1694.63676584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.49833222
PAW double counting = 67498.48619829 -66942.81561080
entropy T*S EENTRO = 0.00383172
eigenvalues EBANDS = -630.13476280
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 214.44852291 eV
energy without entropy = 214.44469119 energy(sigma->0) = 214.44724567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.3509488E+01 (-0.8980848E+01)
number of electron 135.9999996 magnetization
augmentation part -7.6014249 magnetization
Broyden mixing:
rms(total) = 0.72774E+02 rms(broyden)= 0.72774E+02
rms(prec ) = 0.72832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
2.4752 2.2696 1.9137 1.9137 1.5858 1.5858 1.9331 0.9437 0.9437 0.9390
0.9390 0.8963 0.8963 0.6567 0.6567 0.1859 0.4261 0.4261 0.5786 0.5786
0.6206 0.5266 0.5266 0.4826 0.4826 0.4740 0.4740 0.1450 0.1450 0.0201
0.0296 0.0296 0.0983 0.0983 0.3200 0.3200 0.3605 0.3605 0.2095 0.2499
0.3218 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1690.05619215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.28290067
PAW double counting = 63361.96844303 -62806.18413532
entropy T*S EENTRO = 0.00512686
eigenvalues EBANDS = -637.55527164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.93903466 eV
energy without entropy = 210.93390780 energy(sigma->0) = 210.93732571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) :-0.6558953E+00 (-0.6173898E+00)
number of electron 135.9999995 magnetization
augmentation part -7.5545181 magnetization
Broyden mixing:
rms(total) = 0.76953E+02 rms(broyden)= 0.76953E+02
rms(prec ) = 0.77012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
2.4949 2.2657 1.8612 1.8612 1.5384 1.5384 1.9563 0.9420 0.9420 0.8826
0.8826 0.9058 0.9058 0.2438 0.4678 0.4678 0.6452 0.6452 0.5817 0.5817
0.6387 0.5248 0.5248 0.4843 0.4843 0.4685 0.4685 0.1321 0.1321 0.0860
0.0860 0.0164 0.0068 0.0410 0.3073 0.3073 0.1574 0.3624 0.3624 0.3818
0.2119 0.3149 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1690.05987360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.33453282
PAW double counting = 65317.43601773 -64761.66628534
entropy T*S EENTRO = 0.00835536
eigenvalues EBANDS = -638.14450657
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.28313933 eV
energy without entropy = 210.27478397 energy(sigma->0) = 210.28035421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.2891026E+00 (-0.4210526E-01)
number of electron 135.9999995 magnetization
augmentation part -7.5308485 magnetization
Broyden mixing:
rms(total) = 0.77287E+02 rms(broyden)= 0.77287E+02
rms(prec ) = 0.77346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
1.8569 1.8569 1.5182 1.5182 2.4158 2.2253 2.0263 0.9414 0.9414 0.8424
0.8424 0.8977 0.8977 0.2466 0.5000 0.5000 0.6406 0.6406 0.5758 0.5758
0.6136 0.5226 0.5226 0.4898 0.4898 0.1505 0.1505 0.0901 0.0901 0.0211
0.0211 0.0131 0.4665 0.4665 0.0812 0.1381 0.3141 0.3141 0.3668 0.3668
0.3886 0.2088 0.2396 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1690.33527099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.30702148
PAW double counting = 66408.51935904 -65852.76452989
entropy T*S EENTRO = 0.01194668
eigenvalues EBANDS = -638.17441116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 209.99403677 eV
energy without entropy = 209.98209009 energy(sigma->0) = 209.99005454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) : 0.2529655E+00 (-0.4139298E-02)
number of electron 135.9999996 magnetization
augmentation part -7.5136991 magnetization
Broyden mixing:
rms(total) = 0.77217E+02 rms(broyden)= 0.77217E+02
rms(prec ) = 0.77276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
2.3696 2.1512 1.8300 1.8300 1.4720 1.1936 1.1936 0.8810 0.8810 0.7665
0.7665 0.7652 0.6769 0.6769 0.4979 0.4979 0.2325 0.5600 0.5600 0.4843
0.4843 0.5085 0.5085 0.1944 0.1944 0.0928 0.4829 0.0989 0.0989 0.0202
0.3603 0.3603 0.0251 0.0346 0.1510 0.1510 0.3625 0.2708 0.2708 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1690.07182234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.32590641
PAW double counting = 67678.63265382 -67122.88921582
entropy T*S EENTRO = 0.01477533
eigenvalues EBANDS = -638.15744692
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.24700223 eV
energy without entropy = 210.23222690 energy(sigma->0) = 210.24207712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) : 0.2335604E+01 (-0.1702104E+00)
number of electron 135.9999999 magnetization
augmentation part -7.3976738 magnetization
Broyden mixing:
rms(total) = 0.76609E+02 rms(broyden)= 0.76609E+02
rms(prec ) = 0.76664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.3372 2.1498 1.9062 1.9062 1.4982 1.1792 1.1792 0.9336 0.9336 0.7163
0.7163 0.7679 0.3019 0.6780 0.6780 0.4920 0.4920 0.5676 0.5676 0.4833
0.4833 0.5034 0.5034 0.1297 0.1297 0.4762 0.0675 0.0282 0.0282 0.1359
0.1359 0.3638 0.3638 0.2506 0.2506 0.0889 0.0889 0.3435 0.3435 0.2424
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1683.59995507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.78892014
PAW double counting = 73233.04045093 -72677.22061534
entropy T*S EENTRO = -0.00404961
eigenvalues EBANDS = -641.88826918
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 212.58260616 eV
energy without entropy = 212.58665577 energy(sigma->0) = 212.58395603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) : 0.1221643E+01 (-0.4959595E-01)
number of electron 135.9999999 magnetization
augmentation part -7.3924983 magnetization
Broyden mixing:
rms(total) = 0.75045E+02 rms(broyden)= 0.75045E+02
rms(prec ) = 0.75101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.3379 2.1499 1.9581 1.9581 1.3896 1.1789 1.1789 0.9394 0.9394 0.5096
0.6824 0.6824 0.7429 0.6923 0.6923 0.5409 0.5409 0.2546 0.2546 0.6067
0.5628 0.5628 0.4822 0.4822 0.4603 0.4603 0.3227 0.3227 0.0859 0.1067
0.1067 0.0198 0.0198 0.4556 0.3479 0.3479 0.3815 0.0618 0.1779 0.1779
0.2614 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1685.36117588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.91246082
PAW double counting = 79065.69144506 -78509.87094857
entropy T*S EENTRO = 0.00131850
eigenvalues EBANDS = -638.78789337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.80424949 eV
energy without entropy = 213.80293099 energy(sigma->0) = 213.80380999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) : 0.5065020E+00 (-0.1244180E+00)
number of electron 135.9999999 magnetization
augmentation part -7.3839175 magnetization
Broyden mixing:
rms(total) = 0.72484E+02 rms(broyden)= 0.72484E+02
rms(prec ) = 0.72539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.3378 2.1483 1.9456 1.9456 1.4046 1.2011 1.2011 0.6184 0.6184 0.8962
0.8962 0.7371 0.6720 0.6720 0.7064 0.7064 0.5451 0.5451 0.2175 0.6127
0.5710 0.5710 0.1704 0.4627 0.4627 0.4698 0.4698 0.1094 0.3657 0.3657
0.1088 0.1088 0.0164 0.0164 0.4432 0.3389 0.3389 0.3810 0.0510 0.1791
0.1791 0.2633 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1694.52920478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.28823406
PAW double counting = 89495.54592889 -88940.06991187
entropy T*S EENTRO = 0.00702533
eigenvalues EBANDS = -629.39881658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 214.31075151 eV
energy without entropy = 214.30372617 energy(sigma->0) = 214.30840973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) :-0.9451106E+08 (-0.9341522E+08)
number of electron 135.9999938 magnetization
augmentation part -6.0952370 magnetization
Broyden mixing:
rms(total) = 0.17371E+03 rms(broyden)= 0.17371E+03
rms(prec ) = 0.17390E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
2.3290 2.1469 1.9444 1.9444 1.4101 1.1959 1.1959 0.6187 0.6187 0.8981
0.8981 0.6723 0.6723 0.7069 0.7069 0.5460 0.5460 0.7348 0.2176 0.1734
0.5725 0.5725 0.6073 0.4648 0.4648 0.1083 0.4669 0.4669 0.3689 0.3689
0.4427 0.3808 0.3382 0.3382 0.1088 0.1088 0.2640 0.2640 0.1789 0.1789
0.0158 0.0158 0.0009 0.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1512.04382313
-Hartree energ DENC = -1690.10762988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.65448809
PAW double counting = 90254.80128370 -89699.97648013
entropy T*S EENTRO = 0.01034221
eigenvalues EBANDS = -94511691.76292127
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94510844.64592889 eV
energy without entropy =-94510844.65627110 energy(sigma->0) =-94510844.64937629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 12 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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