vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 17:13:34
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.009 0.091 0.505- 2 1.54
2 0.935 0.152 0.576- 1 1.54 7 2.16 18 2.28 12 2.54
3 0.982 0.964 0.765- 8 1.25 9 2.31 6 2.40
4 0.124 0.711 0.540- 21 0.24 28 0.89
5 0.962 0.503 0.685- 15 2.28
6 0.193 0.884 0.688- 9 1.66 3 2.40
7 0.011 0.256 0.536- 18 1.88 2 2.16
8 0.960 0.026 0.751- 3 1.25
9 0.191 0.958 0.612- 6 1.66 3 2.31
10 0.546 0.697 0.580- 19 1.50 30 2.13
11 0.604 0.710 0.158- 17 2.23
12 0.654 0.086 0.607- 2 2.54
13 0.545 0.874 0.787-
14 0.043 0.893 0.068-
15 0.037 0.570 0.849- 33 0.90 29 1.99 5 2.28
16 0.032 0.423 0.396-
17 0.784 0.795 0.112- 11 2.23
18 0.788 0.252 0.608- 7 1.88 2 2.28
19 0.460 0.714 0.460- 10 1.50
20 0.645 0.894 0.506-
21 0.115 0.717 0.560- 4 0.24 28 0.65
22 0.827 0.233 0.161- 27 2.23
23 0.319 0.341 0.791- 24 1.69 32 2.59
24 0.125 0.350 0.863- 32 1.15 23 1.69 25 2.43
25 0.018 0.235 0.837- 24 2.43 32 2.48
26 0.752 0.330 0.901- 32 2.08
27 0.754 0.209 0.355- 22 2.23
28 0.076 0.730 0.607- 21 0.65 4 0.89
29 0.140 0.619 0.991- 33 1.60 15 1.99
30 0.772 0.642 0.634- 10 2.13
31 0.708 0.159 0.920-
32 0.988 0.360 0.824- 24 1.15 26 2.08 25 2.48 23 2.59
33 0.039 0.557 0.929- 15 0.90 29 1.60
34 0.566 0.657 0.288-
35 0.018 0.332 0.071-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.009310400 0.090886750 0.504702380
0.935234020 0.152223170 0.576466990
0.982360470 0.963551750 0.765179840
0.123675710 0.711446420 0.540466590
0.962269880 0.502622460 0.684878090
0.193386720 0.884304750 0.688071320
0.010698210 0.255763360 0.536351840
0.959879660 0.025832080 0.751261950
0.191168210 0.957751210 0.611778940
0.545628680 0.696674550 0.580248100
0.603581360 0.709573050 0.157977540
0.653969070 0.086430560 0.606878450
0.545032090 0.873695050 0.786844650
0.042707050 0.892585610 0.068373500
0.037142220 0.569563840 0.848881270
0.031804750 0.422592350 0.395895230
0.783564150 0.794800360 0.112447890
0.787970330 0.251565320 0.608056800
0.460140200 0.714433350 0.459954580
0.644895380 0.893810690 0.505725560
0.114761420 0.716845390 0.559656630
0.826641430 0.233401340 0.161395270
0.318965500 0.340949820 0.790819640
0.125301390 0.350176210 0.863073070
0.018189290 0.235027880 0.836595470
0.751639830 0.329914530 0.900664570
0.754071100 0.208560310 0.355246860
0.075531690 0.729897150 0.607153240
0.139575250 0.619249140 0.990947330
0.772058390 0.641598620 0.633601620
0.707965730 0.158959120 0.919814830
0.987530690 0.360191140 0.824076710
0.039446850 0.556977020 0.928522510
0.566047510 0.656593990 0.288333560
0.018019150 0.332433740 0.071237830
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.00931040 0.09088675 0.50470238
0.93523402 0.15222317 0.57646699
0.98236047 0.96355175 0.76517984
0.12367571 0.71144642 0.54046659
0.96226988 0.50262246 0.68487809
0.19338672 0.88430475 0.68807132
0.01069821 0.25576336 0.53635184
0.95987966 0.02583208 0.75126195
0.19116821 0.95775121 0.61177894
0.54562868 0.69667455 0.58024810
0.60358136 0.70957305 0.15797754
0.65396907 0.08643056 0.60687845
0.54503209 0.87369505 0.78684465
0.04270705 0.89258561 0.06837350
0.03714222 0.56956384 0.84888127
0.03180475 0.42259235 0.39589523
0.78356415 0.79480036 0.11244789
0.78797033 0.25156532 0.60805680
0.46014020 0.71443335 0.45995458
0.64489538 0.89381069 0.50572556
0.11476142 0.71684539 0.55965663
0.82664143 0.23340134 0.16139527
0.31896550 0.34094982 0.79081964
0.12530139 0.35017621 0.86307307
0.01818929 0.23502788 0.83659547
0.75163983 0.32991453 0.90066457
0.75407110 0.20856031 0.35524686
0.07553169 0.72989715 0.60715324
0.13957525 0.61924914 0.99094733
0.77205839 0.64159862 0.63360162
0.70796573 0.15895912 0.91981483
0.98753069 0.36019114 0.82407671
0.03944685 0.55697702 0.92852251
0.56604751 0.65659399 0.28833356
0.01801915 0.33243374 0.07123783
position of ions in cartesian coordinates (Angst):
0.07134653 1.78711525 5.46959091
7.16679182 2.99317941 6.24732265
7.52792652 18.94641442 8.29245287
0.94773933 13.98924210 5.85717696
7.37397032 9.88311569 7.42220193
1.48194177 17.38817273 7.45680779
0.08198145 5.02910052 5.81258434
7.35565382 0.50793877 8.14162108
1.46494111 18.83235782 6.63000744
4.18120714 13.69878134 6.28829952
4.62530432 13.95240584 1.71204368
5.01143038 1.69949274 6.57689955
4.17663541 17.17955314 8.52724005
0.32726839 17.55100011 0.74098140
0.28462455 11.19939074 9.19954703
0.24372298 8.30947564 4.29041954
6.00453044 15.62823896 1.21862702
6.03829544 4.94655404 6.58966964
3.52610037 14.04797440 4.98464737
4.94189779 17.57508898 5.48067938
0.87942824 14.09540259 6.06514441
6.33463594 4.58939389 1.74908250
2.44426452 6.70413041 8.57031805
0.96019708 6.88554983 9.35334726
0.13938635 4.62137671 9.06640262
5.75989118 6.48714239 9.76073612
5.77852225 4.10094223 3.84990259
0.57880689 14.35204065 6.57987752
1.06957910 12.17635776 10.73915386
5.91636065 12.61581782 6.86650549
5.42521219 3.12562907 9.96827246
7.56754643 7.08247440 8.93073357
0.30228516 10.95189484 10.06263986
4.33767867 12.91067328 3.12474576
0.13808255 6.53667787 0.77202289
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1054 (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 : 1440
total energy-change (2. order) : 0.1823513E+04 (-0.3878799E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2355.14624455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.13655679
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00197288
eigenvalues EBANDS = -206.84223972
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1823.51286532 eV
energy without entropy = 1823.51483820 energy(sigma->0) = 1823.51352295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7855370E+03 (-0.7599050E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2355.14624455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.13655679
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01212983
eigenvalues EBANDS = -992.36904730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1037.97590080 eV
energy without entropy = 1037.98803063 energy(sigma->0) = 1037.97994408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2405357E+03 (-0.2355391E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2355.14624455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.13655679
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00155742
eigenvalues EBANDS = -1232.91844316
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.44019220 eV
energy without entropy = 797.43863477 energy(sigma->0) = 797.43967306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4382870E+02 (-0.4321031E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2355.14624455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.13655679
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02134593
eigenvalues EBANDS = -1276.76692739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 753.61149647 eV
energy without entropy = 753.59015054 energy(sigma->0) = 753.60438116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8810325E+01 (-0.8694388E+01)
number of electron 135.9999996 magnetization 0.0409234
augmentation part -8.3927394 magnetization 0.4068671
Broyden mixing:
rms(total) = 0.28105E+03 rms(broyden)= 0.28105E+03
rms(prec ) = 0.28107E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2355.14624455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.13655679
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01680006
eigenvalues EBANDS = -1285.57270663
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 744.80117135 eV
energy without entropy = 744.78437129 energy(sigma->0) = 744.79557133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1716941E+03 (-0.4849059E+02)
number of electron 135.9999995 magnetization 0.1465740
augmentation part -7.5973289 magnetization -0.7464674
Broyden mixing:
rms(total) = 0.58341E+02 rms(broyden)= 0.58340E+02
rms(prec ) = 0.58385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2675.87639935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.93603063
PAW double counting = 10177131.50473381-10176578.16243559
entropy T*S EENTRO = -0.01794369
eigenvalues EBANDS = -796.48796433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.49523689 eV
energy without entropy = 916.51318058 energy(sigma->0) = 916.50121812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4865772E+01 (-0.1376472E+02)
number of electron 135.9999998 magnetization 0.2836845
augmentation part -7.6535011 magnetization -1.0124595
Broyden mixing:
rms(total) = 0.42746E+02 rms(broyden)= 0.42746E+02
rms(prec ) = 0.42864E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
1.0904 0.5460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2672.74618269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84387023
PAW double counting = 7013565.85707847 -7013013.38812444
entropy T*S EENTRO = 0.01340979
eigenvalues EBANDS = -805.73412251
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 911.62946506 eV
energy without entropy = 911.61605527 energy(sigma->0) = 911.62499513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6372135E+01 (-0.1529417E+02)
number of electron 135.9999993 magnetization 0.3091429
augmentation part -7.6191916 magnetization -0.4573527
Broyden mixing:
rms(total) = 0.54027E+02 rms(broyden)= 0.54027E+02
rms(prec ) = 0.54142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
0.9852 0.6197 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2728.55108317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.06907371
PAW double counting = 8703117.23236154 -8702565.52297888
entropy T*S EENTRO = -0.04547869
eigenvalues EBANDS = -758.25769356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 905.25733019 eV
energy without entropy = 905.30280888 energy(sigma->0) = 905.27248975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1855408E+02 (-0.4721051E+01)
number of electron 135.9999994 magnetization 0.3030509
augmentation part -7.8390672 magnetization -0.0869117
Broyden mixing:
rms(total) = 0.37758E+02 rms(broyden)= 0.37758E+02
rms(prec ) = 0.37784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5332
0.9835 0.6086 0.2986 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2706.69131021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.42790401
PAW double counting = 7877404.70285756 -7876852.77430000
entropy T*S EENTRO = 0.01311497
eigenvalues EBANDS = -761.48232979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.81140519 eV
energy without entropy = 923.79829022 energy(sigma->0) = 923.80703353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1343159E+01 (-0.1057981E+01)
number of electron 135.9999995 magnetization 0.3234585
augmentation part -7.9064748 magnetization -0.0041522
Broyden mixing:
rms(total) = 0.35689E+02 rms(broyden)= 0.35689E+02
rms(prec ) = 0.35714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
0.9580 0.9580 0.3633 0.4256 0.4256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2702.51127512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.69674352
PAW double counting = 8002871.81095047 -8002319.75549485
entropy T*S EENTRO = 0.01581003
eigenvalues EBANDS = -766.86627763
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.46824604 eV
energy without entropy = 922.45243601 energy(sigma->0) = 922.46297603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.2455847E+01 (-0.3090114E+01)
number of electron 135.9999997 magnetization 0.3432965
augmentation part -7.8446491 magnetization -0.4555917
Broyden mixing:
rms(total) = 0.25575E+02 rms(broyden)= 0.25575E+02
rms(prec ) = 0.25609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5862
1.0118 1.0118 0.4804 0.4804 0.3790 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2695.81394867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.40699031
PAW double counting = 5924980.16731152 -5924428.19245047
entropy T*S EENTRO = 0.00025177
eigenvalues EBANDS = -771.30135774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 924.92409276 eV
energy without entropy = 924.92384100 energy(sigma->0) = 924.92400884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5215636E+00 (-0.1013351E+01)
number of electron 135.9999997 magnetization 0.2746333
augmentation part -7.8508402 magnetization -1.4018429
Broyden mixing:
rms(total) = 0.36210E+02 rms(broyden)= 0.36210E+02
rms(prec ) = 0.36221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
1.0862 1.0862 0.4661 0.4661 0.3653 0.2739 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2693.97203109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.29315443
PAW double counting = 5675145.09931719 -5674593.11942840
entropy T*S EENTRO = -0.03489377
eigenvalues EBANDS = -772.70542979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.44565637 eV
energy without entropy = 925.48055014 energy(sigma->0) = 925.45728762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3730105E+01 (-0.2321698E+01)
number of electron 135.9999997 magnetization 0.2597742
augmentation part -7.8546253 magnetization -0.0542611
Broyden mixing:
rms(total) = 0.33456E+02 rms(broyden)= 0.33456E+02
rms(prec ) = 0.33500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5297
1.0801 1.0801 0.3910 0.4883 0.4883 0.3539 0.2530 0.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2692.15398552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.30543523
PAW double counting = 5549774.75884775 -5549222.76199893
entropy T*S EENTRO = -0.01985672
eigenvalues EBANDS = -778.27329616
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.71555185 eV
energy without entropy = 921.73540858 energy(sigma->0) = 921.72217076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.7230107E+00 (-0.1766627E+00)
number of electron 135.9999997 magnetization 0.1957703
augmentation part -7.8632743 magnetization -0.1268287
Broyden mixing:
rms(total) = 0.33094E+02 rms(broyden)= 0.33094E+02
rms(prec ) = 0.33132E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5515
1.1262 1.1262 0.5829 0.4862 0.4862 0.3509 0.2858 0.2594 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2691.93080676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.29968364
PAW double counting = 5548223.45829228 -5547671.46096934
entropy T*S EENTRO = -0.03953374
eigenvalues EBANDS = -777.76001288
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.43856260 eV
energy without entropy = 922.47809633 energy(sigma->0) = 922.45174051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2271503E+01 (-0.5776806E+00)
number of electron 135.9999997 magnetization 0.0887475
augmentation part -7.8488870 magnetization -0.1185964
Broyden mixing:
rms(total) = 0.33426E+02 rms(broyden)= 0.33426E+02
rms(prec ) = 0.33489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5887
1.1824 1.1824 0.7701 0.4277 0.4277 0.5083 0.5083 0.3359 0.2723 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2696.86927467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.94514567
PAW double counting = 5313960.57048982 -5313408.75065774
entropy T*S EENTRO = 0.04813773
eigenvalues EBANDS = -775.35776607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.16706007 eV
energy without entropy = 920.11892234 energy(sigma->0) = 920.15101416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1872033E+01 (-0.4178407E+00)
number of electron 135.9999996 magnetization -0.1693301
augmentation part -7.8427153 magnetization -0.3151090
Broyden mixing:
rms(total) = 0.32516E+02 rms(broyden)= 0.32516E+02
rms(prec ) = 0.32562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6785
0.9930 1.3744 1.3744 0.6512 0.6512 0.5426 0.5426 0.4064 0.3158 0.3158
0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2704.05236321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.42486746
PAW double counting = 4933626.43219330 -4933074.80778991
entropy T*S EENTRO = 0.02143748
eigenvalues EBANDS = -766.60079413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.03909273 eV
energy without entropy = 922.01765526 energy(sigma->0) = 922.03194691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4040243E+01 (-0.3536980E+01)
number of electron 135.9999996 magnetization -0.5656728
augmentation part -7.7792623 magnetization -0.1005571
Broyden mixing:
rms(total) = 0.39228E+02 rms(broyden)= 0.39228E+02
rms(prec ) = 0.39279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
1.0783 1.3615 1.3615 0.7857 0.7857 0.4688 0.4688 0.4116 0.3283 0.3283
0.2681 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2714.23341173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.45668866
PAW double counting = 4273560.85355761 -4273009.47739566
entropy T*S EENTRO = -0.00998273
eigenvalues EBANDS = -761.14850537
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 917.99885014 eV
energy without entropy = 918.00883286 energy(sigma->0) = 918.00217771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1494021E+02 (-0.6096009E+01)
number of electron 135.9999997 magnetization -0.5171843
augmentation part -7.7772749 magnetization 1.4244912
Broyden mixing:
rms(total) = 0.44546E+02 rms(broyden)= 0.44546E+02
rms(prec ) = 0.44559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
1.0784 1.3614 1.3614 0.7858 0.7858 0.4688 0.4688 0.4116 0.3283 0.3283
0.2680 0.2680 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2722.01575983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.83596802
PAW double counting = 3906668.84033607 -3906117.63652081
entropy T*S EENTRO = 0.00769107
eigenvalues EBANDS = -744.89199924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.93905591 eV
energy without entropy = 932.93136484 energy(sigma->0) = 932.93649222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1183952E+01 (-0.3209893E+00)
number of electron 135.9999997 magnetization -0.5259092
augmentation part -7.7982484 magnetization 1.1686461
Broyden mixing:
rms(total) = 0.44735E+02 rms(broyden)= 0.44735E+02
rms(prec ) = 0.44748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
1.4111 1.4111 1.0776 0.7684 0.7684 0.4820 0.4820 0.4037 0.3115 0.3115
0.2866 0.2640 0.2640 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2721.81703812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.53549542
PAW double counting = 3930655.37911992 -3930104.16791711
entropy T*S EENTRO = 0.00995324
eigenvalues EBANDS = -745.58479526
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.75510391 eV
energy without entropy = 931.74515067 energy(sigma->0) = 931.75178617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.2244532E+01 (-0.1509953E+00)
number of electron 135.9999997 magnetization -0.5496035
augmentation part -7.7885611 magnetization 0.7875051
Broyden mixing:
rms(total) = 0.44996E+02 rms(broyden)= 0.44996E+02
rms(prec ) = 0.45010E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5776
1.0877 1.4145 1.4145 0.7729 0.7729 0.2967 0.4820 0.4820 0.4014 0.2865
0.2959 0.2959 0.2818 0.2818 0.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2722.82247605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.58131651
PAW double counting = 3857846.91629095 -3857295.76175355
entropy T*S EENTRO = -0.00103107
eigenvalues EBANDS = -744.22135494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.99963548 eV
energy without entropy = 934.00066656 energy(sigma->0) = 933.99997918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.7015616E+00 (-0.2721908E-01)
number of electron 135.9999997 magnetization -0.5125886
augmentation part -7.7829715 magnetization 0.8631185
Broyden mixing:
rms(total) = 0.45058E+02 rms(broyden)= 0.45058E+02
rms(prec ) = 0.45072E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
1.4350 1.4350 1.0682 0.7999 0.7999 0.3982 0.3982 0.4503 0.4503 0.3974
0.3974 0.3913 0.2979 0.2979 0.2842 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2723.39434172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02536479
PAW double counting = 3828946.52945709 -3828395.39007525
entropy T*S EENTRO = -0.00182729
eigenvalues EBANDS = -743.48792764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.70119707 eV
energy without entropy = 934.70302436 energy(sigma->0) = 934.70180617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3001756E+01 (-0.1165477E+00)
number of electron 135.9999997 magnetization -0.6842977
augmentation part -7.7762676 magnetization 1.1340650
Broyden mixing:
rms(total) = 0.43122E+02 rms(broyden)= 0.43122E+02
rms(prec ) = 0.43134E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
1.5411 1.5411 0.9661 0.7705 0.7705 0.9311 0.9311 0.4622 0.4622 0.4460
0.4460 0.3984 0.3198 0.3198 0.2987 0.2987 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2726.87142218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.93122862
PAW double counting = 3886251.00331231 -3885699.96450233
entropy T*S EENTRO = 0.00344416
eigenvalues EBANDS = -739.00792662
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.70295338 eV
energy without entropy = 937.69950922 energy(sigma->0) = 937.70180533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4170864E+00 (-0.9038040E+00)
number of electron 135.9999997 magnetization -0.5175898
augmentation part -7.7522644 magnetization 1.4696076
Broyden mixing:
rms(total) = 0.36421E+02 rms(broyden)= 0.36421E+02
rms(prec ) = 0.36435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
1.5840 1.5840 0.9005 0.9358 0.9358 0.9228 0.9228 0.4765 0.4765 0.4612
0.4612 0.3913 0.3529 0.3529 0.3014 0.3014 0.2684 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2733.48496928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.62067603
PAW double counting = 4160090.95740540 -4159540.06848912
entropy T*S EENTRO = 0.02379494
eigenvalues EBANDS = -732.99247564
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.28586695 eV
energy without entropy = 937.26207200 energy(sigma->0) = 937.27793530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7418309E+01 (-0.1056987E+01)
number of electron 135.9999997 magnetization -0.5999700
augmentation part -7.7561187 magnetization 1.4774678
Broyden mixing:
rms(total) = 0.29300E+02 rms(broyden)= 0.29300E+02
rms(prec ) = 0.29311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
1.6663 1.6663 0.9032 0.9674 0.9674 0.9223 0.9223 0.4780 0.4780 0.4476
0.4476 0.3962 0.3962 0.3811 0.2995 0.2995 0.2846 0.2846 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2735.85041566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.57736015
PAW double counting = 4551322.03655868 -4550771.14169849
entropy T*S EENTRO = 0.00778995
eigenvalues EBANDS = -732.07859281
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.86755819 eV
energy without entropy = 929.85976824 energy(sigma->0) = 929.86496154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3235162E+00 (-0.3637533E+00)
number of electron 135.9999997 magnetization -0.7057608
augmentation part -7.7598449 magnetization 1.4005944
Broyden mixing:
rms(total) = 0.24288E+02 rms(broyden)= 0.24288E+02
rms(prec ) = 0.24300E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
1.6929 1.6929 0.9121 0.9721 0.9721 0.9472 0.9472 0.3905 0.3905 0.4291
0.4291 0.4239 0.4239 0.3457 0.3457 0.3717 0.3036 0.3036 0.2750 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2741.76104591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.78791208
PAW double counting = 4781565.80921636 -4781014.94263737
entropy T*S EENTRO = 0.01011818
eigenvalues EBANDS = -726.60794143
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.19107441 eV
energy without entropy = 930.18095623 energy(sigma->0) = 930.18770169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3586834E+00 (-0.8294454E-01)
number of electron 135.9999997 magnetization -1.2307345
augmentation part -7.7692721 magnetization 0.9014181
Broyden mixing:
rms(total) = 0.22837E+02 rms(broyden)= 0.22837E+02
rms(prec ) = 0.22848E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6559
1.7052 1.7052 0.9394 0.9433 0.9433 0.8985 0.8985 0.5138 0.5138 0.4981
0.4981 0.5314 0.5314 0.3966 0.3966 0.3166 0.3166 0.3563 0.3191 0.3015
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2742.69311338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.38486649
PAW double counting = 4811892.64262101 -4811341.77723230
entropy T*S EENTRO = 0.02027106
eigenvalues EBANDS = -725.72919871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.54975785 eV
energy without entropy = 930.52948679 energy(sigma->0) = 930.54300083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2181582E+01 (-0.6061345E+00)
number of electron 135.9999997 magnetization -1.6778384
augmentation part -7.7680372 magnetization 0.9276450
Broyden mixing:
rms(total) = 0.24368E+02 rms(broyden)= 0.24368E+02
rms(prec ) = 0.24388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
1.7113 1.7113 0.9550 0.9316 0.9316 0.8805 0.8805 0.6283 0.6283 0.5525
0.5525 0.5010 0.5010 0.3971 0.3971 0.3156 0.3156 0.3698 0.3040 0.3040
0.2488 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2746.13659577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.22517033
PAW double counting = 4474736.20813443 -4474185.43154726
entropy T*S EENTRO = 0.02767505
eigenvalues EBANDS = -723.18243246
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.73134033 eV
energy without entropy = 932.70366528 energy(sigma->0) = 932.72211531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2222348E+01 (-0.3085932E+00)
number of electron 135.9999997 magnetization -1.4274494
augmentation part -7.7706426 magnetization 1.2482772
Broyden mixing:
rms(total) = 0.26561E+02 rms(broyden)= 0.26561E+02
rms(prec ) = 0.26579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6631
1.7867 1.7867 0.9191 0.9191 0.8617 0.8617 0.8481 0.8481 0.5558 0.5558
0.6544 0.6544 0.4832 0.4832 0.4051 0.4051 0.4074 0.3203 0.3203 0.3203
0.3203 0.2804 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2746.33157758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.88804168
PAW double counting = 4225706.41874942 -4225155.68307765
entropy T*S EENTRO = 0.01974869
eigenvalues EBANDS = -723.05338903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.95368882 eV
energy without entropy = 934.93394013 energy(sigma->0) = 934.94710593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1923453E+01 (-0.1873290E+00)
number of electron 135.9999996 magnetization -1.6660641
augmentation part -7.7578913 magnetization 0.4100793
Broyden mixing:
rms(total) = 0.26385E+02 rms(broyden)= 0.26385E+02
rms(prec ) = 0.26403E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
1.7880 1.7880 0.9571 0.9373 0.9373 0.7299 0.7299 0.8899 0.8899 0.5067
0.5067 0.6100 0.6100 0.4803 0.4803 0.4089 0.4089 0.4079 0.3204 0.3204
0.3236 0.3236 0.2815 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2747.41099431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.94785370
PAW double counting = 4201999.19826824 -4201448.49787831
entropy T*S EENTRO = 0.03296598
eigenvalues EBANDS = -721.96864257
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.87714201 eV
energy without entropy = 936.84417603 energy(sigma->0) = 936.86615335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2511167E+01 (-0.5834907E+00)
number of electron 135.9999996 magnetization -2.4307831
augmentation part -7.7756394 magnetization 0.0848801
Broyden mixing:
rms(total) = 0.22610E+02 rms(broyden)= 0.22610E+02
rms(prec ) = 0.22635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
1.7735 1.7735 1.4038 1.4038 0.9728 0.8782 0.8782 0.8599 0.8599 0.5538
0.5538 0.6665 0.6665 0.4789 0.4789 0.4100 0.4100 0.4359 0.3227 0.3227
0.3316 0.3316 0.2957 0.2896 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2744.43495666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.60233840
PAW double counting = 4684073.18668008 -4683522.29557214
entropy T*S EENTRO = 0.05813887
eigenvalues EBANDS = -725.01725353
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.36597487 eV
energy without entropy = 934.30783600 energy(sigma->0) = 934.34659525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1696919E+01 (-0.2163281E+01)
number of electron 135.9999996 magnetization -3.1057437
augmentation part -7.8142798 magnetization 0.0735997
Broyden mixing:
rms(total) = 0.20581E+02 rms(broyden)= 0.20581E+02
rms(prec ) = 0.20609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.6212 1.6212 1.7409 1.7409 0.9775 0.8845 0.8845 0.8861 0.8861 0.5623
0.5623 0.6508 0.6508 0.4789 0.4789 0.4026 0.4026 0.4065 0.4065 0.3958
0.3202 0.3202 0.3241 0.3241 0.2816 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2742.79149261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.52001483
PAW double counting = 4985537.91110814 -4984986.85465029
entropy T*S EENTRO = 0.03942124
eigenvalues EBANDS = -725.19275476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.06289356 eV
energy without entropy = 936.02347232 energy(sigma->0) = 936.04975314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3090650E+01 (-0.4395352E+00)
number of electron 135.9999996 magnetization -3.1957114
augmentation part -7.8336116 magnetization 0.1770001
Broyden mixing:
rms(total) = 0.20797E+02 rms(broyden)= 0.20797E+02
rms(prec ) = 0.20829E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
1.6033 1.6033 1.7543 1.7543 0.9755 0.8871 0.8871 0.8647 0.8647 0.5694
0.5694 0.7357 0.7357 0.3902 0.4758 0.4758 0.4687 0.4687 0.4140 0.4140
0.3214 0.3214 0.3657 0.3269 0.3269 0.2825 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2744.27667323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.48216467
PAW double counting = 4989575.92098055 -4989024.82640480
entropy T*S EENTRO = 0.02112263
eigenvalues EBANDS = -723.67459332
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.15354384 eV
energy without entropy = 939.13242121 energy(sigma->0) = 939.14650296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1583256E+01 (-0.1329978E+00)
number of electron 135.9999996 magnetization -3.0160282
augmentation part -7.8342122 magnetization 0.4983286
Broyden mixing:
rms(total) = 0.20478E+02 rms(broyden)= 0.20478E+02
rms(prec ) = 0.20509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
1.7624 1.7624 1.6126 1.6126 0.9637 0.8912 0.8912 0.7682 0.8666 0.8666
0.5708 0.5708 0.7374 0.7374 0.4754 0.4754 0.4773 0.4773 0.4166 0.4166
0.3213 0.3213 0.3702 0.3267 0.3267 0.2823 0.2523 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2745.58875948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.14792972
PAW double counting = 4936945.63305054 -4936394.56561587
entropy T*S EENTRO = 0.01598008
eigenvalues EBANDS = -722.08120285
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.73679936 eV
energy without entropy = 940.72081929 energy(sigma->0) = 940.73147267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5961425E+00 (-0.5644193E-01)
number of electron 135.9999996 magnetization -2.8309509
augmentation part -7.8392999 magnetization 0.6863718
Broyden mixing:
rms(total) = 0.19620E+02 rms(broyden)= 0.19620E+02
rms(prec ) = 0.19651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
1.7701 1.7701 1.6216 1.6216 0.9480 0.9480 0.8927 0.8927 0.8642 0.8642
0.5712 0.5712 0.7323 0.7323 0.4754 0.4754 0.4714 0.4714 0.4184 0.4184
0.3213 0.3213 0.3714 0.3268 0.3268 0.2825 0.2523 0.1954 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2744.02043900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.10916065
PAW double counting = 4998823.71155547 -4998272.61018037
entropy T*S EENTRO = 0.01458770
eigenvalues EBANDS = -723.31698295
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.14065687 eV
energy without entropy = 940.12606917 energy(sigma->0) = 940.13579431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1105182E+01 (-0.2636753E-01)
number of electron 135.9999996 magnetization -2.7936394
augmentation part -7.8424517 magnetization 0.7588171
Broyden mixing:
rms(total) = 0.19381E+02 rms(broyden)= 0.19381E+02
rms(prec ) = 0.19411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
1.7698 1.7698 1.6323 1.6323 0.9909 0.9909 0.8931 0.8931 0.8644 0.8644
0.7319 0.7319 0.5714 0.5714 0.4754 0.4754 0.4738 0.4738 0.4175 0.4175
0.3729 0.3213 0.3213 0.3264 0.3264 0.2531 0.2531 0.2822 0.2524 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2742.77408760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.47693989
PAW double counting = 4996936.68127957 -4996385.56577004
entropy T*S EENTRO = 0.01368832
eigenvalues EBANDS = -724.31397203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.03547498 eV
energy without entropy = 939.02178667 energy(sigma->0) = 939.03091221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1253282E+00 (-0.3856892E-02)
number of electron 135.9999997 magnetization -2.7377210
augmentation part -7.8419293 magnetization 0.8423094
Broyden mixing:
rms(total) = 0.19433E+02 rms(broyden)= 0.19433E+02
rms(prec ) = 0.19462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
1.8006 1.8006 1.5265 1.5265 0.9517 0.8958 0.8958 0.8368 0.8368 0.8510
0.8510 0.5712 0.5712 0.7189 0.7189 0.5116 0.5116 0.4758 0.4758 0.4797
0.4797 0.4137 0.4137 0.3216 0.3216 0.3928 0.3290 0.3290 0.3397 0.2830
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2742.69809132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.65055279
PAW double counting = 5001187.98227361 -5000636.86581718
entropy T*S EENTRO = 0.01268144
eigenvalues EBANDS = -724.34162368
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.91014675 eV
energy without entropy = 938.89746530 energy(sigma->0) = 938.90591960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1081842E+01 (-0.2125110E-01)
number of electron 135.9999997 magnetization -2.7233941
augmentation part -7.8368370 magnetization 0.7880068
Broyden mixing:
rms(total) = 0.19827E+02 rms(broyden)= 0.19827E+02
rms(prec ) = 0.19857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
1.5734 1.8188 1.8188 1.5646 1.5646 0.9891 0.8944 0.8944 0.6711 0.6711
0.7912 0.7912 0.8127 0.8127 0.5691 0.5691 0.4995 0.4995 0.4725 0.4725
0.4725 0.4725 0.4125 0.4125 0.3216 0.3216 0.4094 0.3294 0.3294 0.3473
0.2829 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2743.58121043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.33213191
PAW double counting = 4938850.88688441 -4938299.81079335
entropy T*S EENTRO = 0.01852509
eigenvalues EBANDS = -723.82424536
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.82830511 eV
energy without entropy = 937.80978002 energy(sigma->0) = 937.82213008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2108862E+01 (-0.8683210E-01)
number of electron 135.9999997 magnetization -2.6614054
augmentation part -7.8409897 magnetization 1.4092327
Broyden mixing:
rms(total) = 0.19004E+02 rms(broyden)= 0.19004E+02
rms(prec ) = 0.19030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
1.9332 1.8567 1.8567 1.5270 1.5270 0.9875 0.8957 0.8957 0.7965 0.7965
0.8778 0.8778 0.7254 0.7254 0.5661 0.5661 0.5686 0.5686 0.4752 0.4752
0.4733 0.4733 0.4144 0.4144 0.3217 0.3217 0.3745 0.3745 0.3685 0.3293
0.3293 0.2829 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2742.92089386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.24883329
PAW double counting = 4998670.64869457 -4998119.52756756
entropy T*S EENTRO = 0.01284142
eigenvalues EBANDS = -723.49835101
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.93716693 eV
energy without entropy = 939.92432551 energy(sigma->0) = 939.93288646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2212100E+01 (-0.3484976E+00)
number of electron 135.9999998 magnetization -2.3864962
augmentation part -7.8437001 magnetization 2.0772819
Broyden mixing:
rms(total) = 0.18903E+02 rms(broyden)= 0.18903E+02
rms(prec ) = 0.18923E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
2.2339 1.8359 1.8359 1.4953 1.4953 0.9870 0.8962 0.8962 0.9778 0.9778
0.9576 0.9576 0.7002 0.7002 0.5621 0.5621 0.5822 0.5822 0.4748 0.4748
0.4907 0.4907 0.4746 0.4746 0.4107 0.4107 0.4419 0.3217 0.3217 0.3522
0.3295 0.3295 0.2829 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2741.81602735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.00620775
PAW double counting = 4856658.56173491 -4856107.45193550
entropy T*S EENTRO = 0.01893303
eigenvalues EBANDS = -723.62850733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.14926668 eV
energy without entropy = 942.13033365 energy(sigma->0) = 942.14295567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2454324E+01 (-0.1160660E+01)
number of electron 135.9999998 magnetization -1.8182909
augmentation part -7.8569237 magnetization 2.1892357
Broyden mixing:
rms(total) = 0.18347E+02 rms(broyden)= 0.18347E+02
rms(prec ) = 0.18362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
2.5152 1.8587 1.8587 0.9868 1.3486 1.3486 1.1903 1.1903 0.8965 0.8965
1.0471 1.0471 0.7502 0.7502 0.6247 0.6247 0.5639 0.5639 0.4748 0.4748
0.5496 0.5496 0.4674 0.4674 0.4105 0.4105 0.4374 0.4374 0.3217 0.3217
0.3581 0.3295 0.3295 0.2829 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2739.51158080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.56636169
PAW double counting = 4822669.94159403 -4822118.80379076
entropy T*S EENTRO = -0.00548229
eigenvalues EBANDS = -724.83071289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.69494226 eV
energy without entropy = 939.70042455 energy(sigma->0) = 939.69676969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3103701E+01 (-0.1129570E+01)
number of electron 135.9999997 magnetization -1.4985887
augmentation part -7.8347071 magnetization 1.9573524
Broyden mixing:
rms(total) = 0.17548E+02 rms(broyden)= 0.17548E+02
rms(prec ) = 0.17558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
2.6120 1.9330 1.9330 0.9868 1.2508 1.2508 1.2783 1.2783 0.8965 0.8965
1.0614 1.0614 0.7774 0.7774 0.6302 0.6302 0.5652 0.5652 0.4748 0.4748
0.5199 0.5199 0.4631 0.4631 0.4477 0.4205 0.4205 0.3923 0.3923 0.3217
0.3217 0.3506 0.3295 0.3295 0.2523 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2740.49897914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.50270333
PAW double counting = 4802675.12575027 -4802124.05369598
entropy T*S EENTRO = -0.01298791
eigenvalues EBANDS = -723.93741973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.59124085 eV
energy without entropy = 936.60422876 energy(sigma->0) = 936.59557015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2114741E+01 (-0.4291068E+00)
number of electron 135.9999997 magnetization -1.3665477
augmentation part -7.8379369 magnetization 1.2960121
Broyden mixing:
rms(total) = 0.16758E+02 rms(broyden)= 0.16758E+02
rms(prec ) = 0.16767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7542
2.6149 1.8417 1.8417 0.9868 1.2739 1.2739 1.3326 1.3326 0.8965 0.8965
1.0579 1.0579 0.7753 0.7753 0.6319 0.6319 0.5660 0.5660 0.4747 0.4747
0.5026 0.5026 0.4053 0.4053 0.4700 0.4700 0.4116 0.4116 0.4453 0.3217
0.3217 0.3711 0.3711 0.3296 0.3296 0.2523 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2739.55830000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.80523513
PAW double counting = 4867553.22068221 -4867002.13606864
entropy T*S EENTRO = 0.02332833
eigenvalues EBANDS = -725.73918346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.47649997 eV
energy without entropy = 934.45317165 energy(sigma->0) = 934.46872386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1644223E+01 (-0.9473208E-01)
number of electron 135.9999997 magnetization -1.2218917
augmentation part -7.8349737 magnetization 1.0868146
Broyden mixing:
rms(total) = 0.16307E+02 rms(broyden)= 0.16307E+02
rms(prec ) = 0.16316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7474
2.6492 1.7764 1.7764 0.9868 1.2974 1.2974 1.3398 1.3398 0.8966 0.8966
1.0915 1.0915 0.7720 0.7720 0.6294 0.6294 0.5665 0.5665 0.4511 0.4511
0.4747 0.4747 0.5207 0.5207 0.4666 0.4666 0.4111 0.4111 0.4451 0.3217
0.3217 0.3724 0.3724 0.2523 0.2829 0.3294 0.3294 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2739.67735876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.79680329
PAW double counting = 4912295.13117072 -4911744.05644563
entropy T*S EENTRO = 0.01222346
eigenvalues EBANDS = -726.25178629
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.83227689 eV
energy without entropy = 932.82005343 energy(sigma->0) = 932.82820240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4768973E+00 (-0.2504029E-01)
number of electron 135.9999997 magnetization -1.1708238
augmentation part -7.8342980 magnetization 0.9004727
Broyden mixing:
rms(total) = 0.16109E+02 rms(broyden)= 0.16109E+02
rms(prec ) = 0.16118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
2.6461 1.7780 1.7780 1.2982 1.2982 0.9868 1.3382 1.3382 0.8966 0.8966
1.0910 1.0910 0.7713 0.7713 0.6311 0.6311 0.5665 0.5665 0.4589 0.4589
0.4747 0.4747 0.5229 0.5229 0.4666 0.4666 0.4108 0.4108 0.4447 0.3217
0.3217 0.3802 0.3802 0.3508 0.3294 0.3294 0.2829 0.2523 0.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2739.41830104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.07539348
PAW double counting = 4924637.44615933 -4924086.38109257
entropy T*S EENTRO = 0.00536979
eigenvalues EBANDS = -726.69263906
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.35537963 eV
energy without entropy = 932.35000985 energy(sigma->0) = 932.35358970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1565724E+00 (-0.5873194E-02)
number of electron 135.9999997 magnetization -1.0834123
augmentation part -7.8344129 magnetization 0.9060648
Broyden mixing:
rms(total) = 0.16036E+02 rms(broyden)= 0.16036E+02
rms(prec ) = 0.16045E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7395
2.6584 1.7452 1.7452 0.9868 1.2660 1.2660 1.3536 1.3536 0.8966 0.8966
1.1124 1.1124 0.7705 0.7705 0.5567 0.5567 0.6305 0.6305 0.5649 0.5649
0.4746 0.4746 0.4676 0.4676 0.5240 0.5240 0.4690 0.4690 0.4097 0.4097
0.4439 0.4090 0.4090 0.3217 0.3217 0.2523 0.2829 0.3295 0.3295 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2739.18314584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.19341246
PAW double counting = 4930166.09705930 -4929615.03232257
entropy T*S EENTRO = 0.00195806
eigenvalues EBANDS = -726.96260598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.19880719 eV
energy without entropy = 932.19684913 energy(sigma->0) = 932.19815450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.6194459E+00 (-0.2213848E-01)
number of electron 135.9999997 magnetization -1.1437004
augmentation part -7.8335617 magnetization 0.4995174
Broyden mixing:
rms(total) = 0.15921E+02 rms(broyden)= 0.15921E+02
rms(prec ) = 0.15930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
2.6488 1.7453 1.7453 1.3017 1.3017 0.9868 1.3457 1.3457 0.8966 0.8966
1.1151 1.1151 0.5050 0.7684 0.7684 0.5921 0.5921 0.6023 0.6023 0.5613
0.5613 0.4747 0.4747 0.5179 0.5179 0.4536 0.4536 0.4696 0.4696 0.4098
0.4098 0.4438 0.4127 0.4127 0.3217 0.3217 0.2523 0.2829 0.3295 0.3295
0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2738.92475661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.66038523
PAW double counting = 4941449.04973110 -4940897.98535640
entropy T*S EENTRO = -0.01090435
eigenvalues EBANDS = -727.36024389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.57936127 eV
energy without entropy = 931.59026563 energy(sigma->0) = 931.58299606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1170206E+00 (-0.1042222E-01)
number of electron 135.9999997 magnetization -1.1372158
augmentation part -7.8344499 magnetization 0.7813425
Broyden mixing:
rms(total) = 0.15926E+02 rms(broyden)= 0.15926E+02
rms(prec ) = 0.15935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7480
2.6396 1.7376 1.7376 0.9868 1.2503 1.2503 1.3822 1.3822 0.8966 0.8966
0.7604 1.1034 1.1034 0.7782 0.7782 0.7729 0.7729 0.6440 0.6440 0.5654
0.5654 0.5371 0.5371 0.4747 0.4747 0.5462 0.5462 0.4616 0.4616 0.4079
0.4079 0.4379 0.4379 0.4413 0.3217 0.3217 0.4006 0.2523 0.2829 0.3295
0.3295 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2739.19168020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.56173272
PAW double counting = 4936421.11324603 -4935870.04969269
entropy T*S EENTRO = -0.00253019
eigenvalues EBANDS = -727.08250502
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.69638189 eV
energy without entropy = 931.69891208 energy(sigma->0) = 931.69722528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3228691E-01 (-0.4094986E-03)
number of electron 135.9999997 magnetization -1.1734505
augmentation part -7.8346395 magnetization 0.7293075
Broyden mixing:
rms(total) = 0.15875E+02 rms(broyden)= 0.15875E+02
rms(prec ) = 0.15884E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
2.6448 1.5864 1.5864 1.3131 1.3131 1.3988 1.3988 1.4585 0.9870 0.9481
0.8965 0.8965 0.8648 0.8648 0.9833 0.7773 0.7773 0.6517 0.6517 0.5657
0.5657 0.5474 0.5474 0.4747 0.4747 0.5504 0.5504 0.4609 0.4609 0.4076
0.4076 0.4353 0.4353 0.4435 0.3217 0.3217 0.3849 0.3295 0.3295 0.2523
0.2829 0.3574 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2739.21662325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.53873424
PAW double counting = 4938056.41390010 -4937505.35087393
entropy T*S EENTRO = -0.00314870
eigenvalues EBANDS = -727.04712785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.72866880 eV
energy without entropy = 931.73181750 energy(sigma->0) = 931.72971837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1224392E-02 (-0.2478325E-01)
number of electron 135.9999997 magnetization -0.9633870
augmentation part -7.8356055 magnetization 1.2188475
Broyden mixing:
rms(total) = 0.16054E+02 rms(broyden)= 0.16054E+02
rms(prec ) = 0.16063E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7478
2.6806 1.3928 1.3928 1.6060 1.6060 1.3833 1.3833 1.4583 0.9866 1.0424
0.8965 0.8965 0.9202 0.9202 0.9764 0.7783 0.7783 0.6541 0.6541 0.5658
0.5658 0.5531 0.5531 0.4747 0.4747 0.5504 0.5504 0.4612 0.4612 0.4387
0.4387 0.4078 0.4078 0.4387 0.3217 0.3217 0.4019 0.2523 0.2829 0.3295
0.3295 0.3562 0.2783 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2739.03961337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.49278195
PAW double counting = 4912697.97877484 -4912146.92270878
entropy T*S EENTRO = 0.01590517
eigenvalues EBANDS = -727.28340815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.72744441 eV
energy without entropy = 931.71153925 energy(sigma->0) = 931.72214269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1458734E+00 (-0.6032171E-01)
number of electron 135.9999997 magnetization -6.7340467
augmentation part -7.8370434 magnetization -4.6882987
Broyden mixing:
rms(total) = 0.15764E+02 rms(broyden)= 0.15764E+02
rms(prec ) = 0.15773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7408
2.5924 1.4180 1.7871 1.7871 1.5881 1.5881 0.8141 0.8141 0.8732 0.8732
1.1807 1.1807 0.1840 0.8087 0.8087 0.6983 0.6983 0.4021 0.4021 0.6928
0.6928 0.5792 0.5792 0.4561 0.4561 0.4044 0.4044 0.4752 0.4752 0.4999
0.4999 0.3877 0.3877 0.4198 0.4198 0.2115 0.2115 0.2478 0.3152 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2737.86663884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.32798110
PAW double counting = 4918637.14548528 -4918086.10314087
entropy T*S EENTRO = 0.02648185
eigenvalues EBANDS = -728.47216518
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.87331780 eV
energy without entropy = 931.84683596 energy(sigma->0) = 931.86449052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5616359E+02 (-0.2587465E+02)
number of electron 135.9999998 magnetization -5.9369740
augmentation part -7.7604587 magnetization 0.5733478
Broyden mixing:
rms(total) = 0.23900E+02 rms(broyden)= 0.23900E+02
rms(prec ) = 0.23942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.4711 1.7958 1.7958 1.4347 1.6666 1.3524 0.7851 0.7851 1.1521 1.1521
0.8524 0.8524 0.8218 0.8218 0.7106 0.7106 0.7238 0.7238 0.0416 0.4484
0.4484 0.5898 0.5898 0.0581 0.3973 0.3973 0.4218 0.4218 0.4895 0.4895
0.5025 0.5025 0.2044 0.2044 0.4249 0.4249 0.3789 0.3789 0.2464 0.3152
0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2733.14718755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.30645719
PAW double counting = 5488958.25231342 -5488405.90442455
entropy T*S EENTRO = 0.02657960
eigenvalues EBANDS = -728.35519677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 988.03690362 eV
energy without entropy = 988.01032402 energy(sigma->0) = 988.02804375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1174456E+02 (-0.3479443E+01)
number of electron 135.9999998 magnetization -5.2520775
augmentation part -7.9912509 magnetization -1.8533803
Broyden mixing:
rms(total) = 0.21087E+02 rms(broyden)= 0.21087E+02
rms(prec ) = 0.21134E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.4744 1.4350 1.7213 1.7213 1.6995 0.8059 0.8059 1.3119 1.1704 1.1704
0.8538 0.8538 0.8164 0.8164 0.7524 0.7524 0.7203 0.7203 0.4719 0.4719
0.0247 0.5889 0.5889 0.2913 0.2913 0.4578 0.4578 0.2898 0.2898 0.4902
0.4902 0.4982 0.4982 0.1726 0.4252 0.4252 0.3868 0.3868 0.2245 0.2445
0.3140 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2731.68770757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.45869933
PAW double counting = 5670021.34448925 -5669469.98450300
entropy T*S EENTRO = 0.00091216
eigenvalues EBANDS = -735.39341964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 976.29234853 eV
energy without entropy = 976.29143637 energy(sigma->0) = 976.29204448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1770372E+01 (-0.1201081E+01)
number of electron 135.9999998 magnetization -5.0339031
augmentation part -7.9763786 magnetization -1.7046742
Broyden mixing:
rms(total) = 0.18625E+02 rms(broyden)= 0.18625E+02
rms(prec ) = 0.18677E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
2.5886 1.3166 1.5532 1.5532 1.7039 1.7039 0.9539 0.9539 1.2939 1.2939
0.8254 0.8254 0.8468 0.8468 0.7593 0.7593 0.5146 0.5146 0.6314 0.6314
0.6647 0.6647 0.3340 0.3340 0.0119 0.4993 0.4993 0.4251 0.4251 0.1492
0.4992 0.4992 0.3905 0.3905 0.4626 0.4225 0.4225 0.3892 0.2392 0.2392
0.2440 0.2933 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2730.29854965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.75621161
PAW double counting = 5848002.83702040 -5847451.16361492
entropy T*S EENTRO = -0.01575113
eigenvalues EBANDS = -735.01144912
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 978.06272064 eV
energy without entropy = 978.07847177 energy(sigma->0) = 978.06797102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1119587E+01 (-0.3280404E+01)
number of electron 135.9999995 magnetization -4.2496427
augmentation part -7.8745402 magnetization -0.9437121
Broyden mixing:
rms(total) = 0.16388E+02 rms(broyden)= 0.16388E+02
rms(prec ) = 0.16467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
2.5530 1.5837 1.5837 1.6116 1.6116 1.6667 1.6667 0.6911 1.1780 1.1780
0.8061 0.8061 0.9054 0.9054 0.8387 0.8387 0.6865 0.6865 0.5107 0.5107
0.6603 0.6603 0.0133 0.3272 0.3272 0.5216 0.5216 0.4422 0.4422 0.1487
0.5060 0.5060 0.4564 0.4564 0.2457 0.2457 0.3504 0.3504 0.4465 0.4465
0.2463 0.2803 0.3622 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2737.24398265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.02535750
PAW double counting = 6168773.31698013 -6168221.86305504
entropy T*S EENTRO = -0.00740959
eigenvalues EBANDS = -730.70531836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 976.94313366 eV
energy without entropy = 976.95054325 energy(sigma->0) = 976.94560352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1967150E+02 (-0.4494162E+01)
number of electron 135.9999995 magnetization -3.8708492
augmentation part -7.8347033 magnetization -2.0758852
Broyden mixing:
rms(total) = 0.14949E+02 rms(broyden)= 0.14949E+02
rms(prec ) = 0.15016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
2.5489 2.0685 2.0685 1.2542 1.7122 1.7122 1.7084 0.7953 0.7953 0.9222
0.9222 0.4465 0.4465 0.1679 0.6491 0.6491 0.5423 0.5423 0.6014 0.6014
0.5572 0.5572 0.6164 0.0736 0.4790 0.4790 0.1506 0.2126 0.2126 0.4712
0.4712 0.4657 0.4657 0.4632 0.4632 0.3636 0.3636 0.2690 0.2690 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2734.24661243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.23830782
PAW double counting = 5903399.65062301 -5902848.34323125
entropy T*S EENTRO = -0.03389912
eigenvalues EBANDS = -732.98821326
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.27163580 eV
energy without entropy = 957.30553492 energy(sigma->0) = 957.28293551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1961716E+03 (-0.1777078E+03)
number of electron 136.0000000 magnetization -4.1377671
augmentation part -7.9603028 magnetization -5.9712963
Broyden mixing:
rms(total) = 0.15885E+02 rms(broyden)= 0.15884E+02
rms(prec ) = 0.15916E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
2.0804 2.0804 2.5291 1.2255 1.7150 1.7150 1.7125 0.7833 0.7833 0.9256
0.9256 0.4470 0.4470 0.1550 0.6374 0.6374 0.5602 0.5602 0.6198 0.6198
0.5390 0.5390 0.6048 0.4869 0.4869 0.0221 0.0768 0.1486 0.2157 0.2157
0.4613 0.4613 0.4717 0.4717 0.4970 0.4517 0.3637 0.3637 0.2682 0.2682
0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2748.66215213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -206.78488000
PAW double counting = 5819086.42873569 -5818552.18738496
entropy T*S EENTRO = -0.01622252
eigenvalues EBANDS = -933.14935130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 761.10002144 eV
energy without entropy = 761.11624396 energy(sigma->0) = 761.10542895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2474151E+03 (-0.7984279E+02)
number of electron 135.9999994 magnetization -6.1206185
augmentation part -7.7488781 magnetization -4.1231895
Broyden mixing:
rms(total) = 0.11540E+02 rms(broyden)= 0.11540E+02
rms(prec ) = 0.11610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
2.0896 2.0896 2.5445 1.1723 1.8455 1.8455 1.2792 0.7992 0.7992 1.0061
1.0061 0.7321 0.7321 0.3571 0.3571 0.1119 0.6894 0.6894 0.5472 0.5472
0.5567 0.5567 0.0302 0.0215 0.4602 0.4602 0.5176 0.5176 0.5525 0.5525
0.2141 0.2141 0.4715 0.4715 0.1838 0.4276 0.4276 0.3511 0.3511 0.2716
0.2983 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2749.38924816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -204.58988378
PAW double counting = 5833301.10060013 -5832750.00086822
entropy T*S EENTRO = 0.01415567
eigenvalues EBANDS = -704.09093084
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1008.51510146 eV
energy without entropy = 1008.50094579 energy(sigma->0) = 1008.51038290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2480747E+02 (-0.7495935E+01)
number of electron 135.9999995 magnetization -7.5934877
augmentation part -7.7992090 magnetization -7.3471376
Broyden mixing:
rms(total) = 0.12403E+02 rms(broyden)= 0.12403E+02
rms(prec ) = 0.12454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.5834 2.1452 2.1452 1.9146 1.9146 0.9544 0.8893 0.8893 1.0864 0.9873
0.9873 0.6629 0.6629 0.3979 0.3979 0.1103 0.7066 0.7066 0.5719 0.5719
0.6681 0.6681 0.5412 0.5412 0.4500 0.4500 0.0218 0.0475 0.2309 0.2309
0.4824 0.4824 0.4526 0.4526 0.3961 0.3961 0.4313 0.4313 0.1879 0.2489
0.2489 0.3359 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2755.42899074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -180.16193412
PAW double counting = 6148556.32407789 -6148005.72892687
entropy T*S EENTRO = -0.00562144
eigenvalues EBANDS = -697.14731448
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1033.32256690 eV
energy without entropy = 1033.32818834 energy(sigma->0) = 1033.32444071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2959157E+02 (-0.2954539E+01)
number of electron 135.9999995 magnetization -8.0829196
augmentation part -7.8358216 magnetization -8.3344781
Broyden mixing:
rms(total) = 0.11883E+02 rms(broyden)= 0.11883E+02
rms(prec ) = 0.11940E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
2.5377 2.1218 2.1218 1.8559 1.8559 1.0686 0.8807 0.8807 1.1894 0.5021
0.5021 0.9246 0.9246 0.6234 0.6234 0.0813 0.6707 0.6707 0.5655 0.5655
0.6677 0.6677 0.4891 0.4891 0.6384 0.6384 0.0219 0.0414 0.2248 0.2248
0.5103 0.5103 0.3802 0.3802 0.4338 0.4338 0.4613 0.4425 0.1691 0.2667
0.2667 0.2390 0.3282 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2761.94370076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -151.78746987
PAW double counting = 6237817.04453949 -6237267.93945699
entropy T*S EENTRO = -0.00249533
eigenvalues EBANDS = -687.92856061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1062.91413260 eV
energy without entropy = 1062.91662793 energy(sigma->0) = 1062.91496438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.8482173E+01 (-0.4813245E+00)
number of electron 135.9999995 magnetization -1.0504523
augmentation part -7.8420148 magnetization -1.8407775
Broyden mixing:
rms(total) = 0.12120E+02 rms(broyden)= 0.12120E+02
rms(prec ) = 0.12177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6621
2.8405 2.0937 1.7462 1.7462 1.6013 0.5938 0.5938 1.0456 1.0456 0.8044
0.8044 0.1399 0.6285 0.6285 0.4993 0.4993 0.3684 0.3684 0.0226 0.0707
0.0707 0.5581 0.5581 0.4420 0.4420 0.6223 0.6223 0.5495 0.5495 0.5597
0.2757 0.2757 0.1939 0.4711 0.3976 0.3976 0.4063 0.2932 0.3296 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2764.13918343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -147.47543429
PAW double counting = 6212159.89670944 -6211606.36270362
entropy T*S EENTRO = 0.00148710
eigenvalues EBANDS = -685.99584643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1071.39630544 eV
energy without entropy = 1071.39481835 energy(sigma->0) = 1071.39580975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3486905E+02 (-0.5434387E+01)
number of electron 135.9999994 magnetization -0.6694794
augmentation part -7.7830258 magnetization -3.2315432
Broyden mixing:
rms(total) = 0.10716E+02 rms(broyden)= 0.10716E+02
rms(prec ) = 0.10776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
2.8228 2.1223 2.1223 1.6509 1.6509 0.9964 0.9964 0.9737 0.9737 0.4055
0.4055 0.4389 0.4389 0.1908 0.6421 0.6421 0.4841 0.4841 0.0485 0.0485
0.0231 0.4696 0.4696 0.5577 0.5577 0.2140 0.2140 0.1735 0.5322 0.5322
0.5837 0.5837 0.3264 0.3264 0.5293 0.4634 0.4634 0.3619 0.3619 0.3656
0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2740.52478284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -174.34636604
PAW double counting = 6524301.72821822 -6523751.86850857
entropy T*S EENTRO = -0.01391416
eigenvalues EBANDS = -713.91866455
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1036.52725872 eV
energy without entropy = 1036.54117288 energy(sigma->0) = 1036.53189678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5846651E+05 (-0.5578506E+05)
number of electron 135.9999975 magnetization -0.6650456
augmentation part -9.8040042 magnetization -22.8844923
Broyden mixing:
rms(total) = 0.14210E+04 rms(broyden)= 0.14210E+04
rms(prec ) = 0.14210E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.8269 2.1211 2.1211 1.6499 1.6499 0.9945 0.9945 0.9759 0.9759 0.4123
0.4123 0.4362 0.4362 0.2056 0.6467 0.6467 0.4845 0.4845 0.4701 0.4701
0.5575 0.5575 0.0482 0.0482 0.0001 0.0242 0.5835 0.5835 0.5361 0.5361
0.2126 0.2126 0.1744 0.5298 0.3276 0.3276 0.4611 0.4611 0.3620 0.3620
0.3684 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 335.38348897
-Hartree energ DENC = -2739.90698823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -183.52391329
PAW double counting = 6481852.01163746 -6481189.72733039
entropy T*S EENTRO = 0.04540894
eigenvalues EBANDS = -59284.34787432
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57429.97778318 eV
energy without entropy = -57430.02319211 energy(sigma->0) = -57429.99291949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 16 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------