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 17:19:59
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 2.53
3 0.982 0.963 0.765- 8 1.25 9 2.31 6 2.39
4 0.124 0.711 0.540- 21 0.24 28 0.89
5 0.962 0.503 0.685- 15 2.29
6 0.193 0.884 0.688- 9 1.66 3 2.39
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 2.53
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 1.98 5 2.29
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 2.42
25 0.018 0.235 0.837- 24 2.42 32 2.47
26 0.752 0.330 0.901- 32 2.08
27 0.754 0.208 0.355- 22 2.23
28 0.075 0.730 0.607- 21 0.65 4 0.89
29 0.140 0.619 0.991- 33 1.60 15 1.98
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 2.47 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)
0.009315550 0.090908530 0.504712110
0.935210950 0.152176960 0.576405410
0.982427200 0.963495480 0.765246430
0.123620350 0.711484220 0.540433250
0.962340470 0.502607840 0.684872880
0.193162600 0.884453880 0.687930310
0.010636470 0.255734170 0.536417170
0.960029590 0.025784860 0.751277300
0.191137770 0.957692890 0.611840550
0.545543780 0.696674960 0.580153820
0.603700970 0.709577940 0.158002300
0.653979540 0.086394310 0.606799310
0.544977220 0.873684510 0.786861900
0.042711510 0.892652490 0.068396640
0.037330100 0.569506750 0.849005710
0.031789750 0.422612810 0.395865090
0.783623270 0.794875000 0.112417510
0.787969280 0.251528530 0.608097510
0.460172200 0.714355110 0.459966220
0.644800870 0.893876240 0.505632600
0.114711420 0.716924030 0.559640490
0.826727930 0.233478100 0.161389420
0.318973510 0.340899610 0.790808470
0.125341650 0.350160820 0.863102960
0.018268780 0.235120030 0.836887670
0.751582430 0.329961870 0.900717450
0.754118460 0.208493000 0.355214630
0.075475550 0.729955720 0.607215430
0.139559790 0.619322780 0.990911880
0.771997760 0.641593270 0.633545850
0.707941800 0.158958210 0.919886790
0.987516060 0.360117630 0.824100780
0.039308410 0.557027440 0.928660040
0.566011070 0.656522480 0.288347630
0.017971950 0.332374500 0.071264530
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)
0.00931555 0.09090853 0.50471211
0.93521095 0.15217696 0.57640541
0.98242720 0.96349548 0.76524643
0.12362035 0.71148422 0.54043325
0.96234047 0.50260784 0.68487288
0.19316260 0.88445388 0.68793031
0.01063647 0.25573417 0.53641717
0.96002959 0.02578486 0.75127730
0.19113777 0.95769289 0.61184055
0.54554378 0.69667496 0.58015382
0.60370097 0.70957794 0.15800230
0.65397954 0.08639431 0.60679931
0.54497722 0.87368451 0.78686190
0.04271151 0.89265249 0.06839664
0.03733010 0.56950675 0.84900571
0.03178975 0.42261281 0.39586509
0.78362327 0.79487500 0.11241751
0.78796928 0.25152853 0.60809751
0.46017220 0.71435511 0.45996622
0.64480087 0.89387624 0.50563260
0.11471142 0.71692403 0.55964049
0.82672793 0.23347810 0.16138942
0.31897351 0.34089961 0.79080847
0.12534165 0.35016082 0.86310296
0.01826878 0.23512003 0.83688767
0.75158243 0.32996187 0.90071745
0.75411846 0.20849300 0.35521463
0.07547555 0.72995572 0.60721543
0.13955979 0.61932278 0.99091188
0.77199776 0.64159327 0.63354585
0.70794180 0.15895821 0.91988679
0.98751606 0.36011763 0.82410078
0.03930841 0.55702744 0.92866004
0.56601107 0.65652248 0.28834763
0.01797195 0.33237450 0.07126453
position of ions in cartesian coordinates (Angst):
0.07138599 1.78754352 5.46969636
7.16661503 2.99227078 6.24665529
7.52843788 18.94530797 8.29317453
0.94731510 13.98998537 5.85681564
7.37451126 9.88282822 7.42214547
1.48022432 17.39110509 7.45527963
0.08150833 5.02852656 5.81329234
7.35680275 0.50701028 8.14178743
1.46470785 18.83121107 6.63067512
4.18055654 13.69878941 6.28727779
4.62622090 13.95250199 1.71231201
5.01151061 1.69877996 6.57604189
4.17621493 17.17934589 8.52742699
0.32730257 17.55231518 0.74123217
0.28606429 11.19826818 9.20089562
0.24360803 8.30987794 4.29009291
6.00498348 15.62970661 1.21829778
6.03828739 4.94583064 6.59011082
3.52634559 14.04643596 4.98477352
4.94117355 17.57637789 5.47967195
0.87904508 14.09694889 6.06496950
6.33529880 4.59090323 1.74901911
2.44432590 6.70314312 8.57019700
0.96050560 6.88524722 9.35367118
0.13999549 4.62318866 9.06956927
5.75945132 6.48807325 9.76130919
5.77888517 4.09961871 3.84955330
0.57837669 14.35319232 6.58055149
1.06946063 12.17780576 10.73876968
5.91589603 12.61571263 6.86590110
5.42502881 3.12561118 9.96905231
7.56743432 7.08102897 8.93099442
0.30122428 10.95288626 10.06413031
4.33739943 12.90926718 3.12489824
0.13772085 6.53551303 0.77231224
--------------------------------------------------------------------------------------------------------
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 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. 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 1354
Maximum index for augmentation-charges 1055 (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) : 0.1821514E+04 (-0.3878905E+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 = 333.23812638
-Hartree energ DENC = -2354.90476547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12411391
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00174966
eigenvalues EBANDS = -206.94962792
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.51425971 eV
energy without entropy = 1821.51600938 energy(sigma->0) = 1821.51484293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7866708E+03 (-0.7614417E+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 = 333.23812638
-Hartree energ DENC = -2354.90476547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12411391
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01226155
eigenvalues EBANDS = -993.60989321
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.84348253 eV
energy without entropy = 1034.85574409 energy(sigma->0) = 1034.84756972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2406674E+03 (-0.2356834E+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 = 333.23812638
-Hartree energ DENC = -2354.90476547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12411391
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00121057
eigenvalues EBANDS = -1234.29080092
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.17604695 eV
energy without entropy = 794.17483638 energy(sigma->0) = 794.17564343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4315156E+02 (-0.4257736E+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 = 333.23812638
-Hartree energ DENC = -2354.90476547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12411391
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02183964
eigenvalues EBANDS = -1277.46298574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 751.02449120 eV
energy without entropy = 751.00265156 energy(sigma->0) = 751.01721132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8449749E+01 (-0.8337447E+01)
number of electron 135.9999992 magnetization 0.0443390
augmentation part -8.3938980 magnetization 0.3802961
Broyden mixing:
rms(total) = 0.28254E+03 rms(broyden)= 0.28254E+03
rms(prec ) = 0.28257E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2354.90476547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12411391
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01597377
eigenvalues EBANDS = -1285.90686871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.57474236 eV
energy without entropy = 742.55876859 energy(sigma->0) = 742.56941777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1719634E+03 (-0.4940102E+02)
number of electron 135.9999991 magnetization 0.1553330
augmentation part -7.5909535 magnetization -0.7889810
Broyden mixing:
rms(total) = 0.58917E+02 rms(broyden)= 0.58917E+02
rms(prec ) = 0.58962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
0.8386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2676.55275095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.89997532
PAW double counting = 10364189.98272026-10363636.66647035
entropy T*S EENTRO = -0.02589799
eigenvalues EBANDS = -795.62542926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.53811047 eV
energy without entropy = 914.56400846 energy(sigma->0) = 914.54674314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5108200E+01 (-0.1365789E+02)
number of electron 135.9999995 magnetization 0.2735890
augmentation part -7.6597692 magnetization -0.7919512
Broyden mixing:
rms(total) = 0.43929E+02 rms(broyden)= 0.43929E+02
rms(prec ) = 0.44046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
1.1207 0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2671.79750285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84879008
PAW double counting = 7103740.91291480 -7103188.44008599
entropy T*S EENTRO = 0.02312412
eigenvalues EBANDS = -806.74566317
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.42991089 eV
energy without entropy = 909.40678677 energy(sigma->0) = 909.42220285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1125409E+02 (-0.1652424E+02)
number of electron 135.9999990 magnetization 0.3078219
augmentation part -7.6268888 magnetization -0.7158663
Broyden mixing:
rms(total) = 0.55930E+02 rms(broyden)= 0.55929E+02
rms(prec ) = 0.56068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
1.0302 0.6125 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2732.33271782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.88362074
PAW double counting = 8931698.42724323 -8931146.77874926
entropy T*S EENTRO = -0.04276771
eigenvalues EBANDS = -759.53948350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 898.17581828 eV
energy without entropy = 898.21858599 energy(sigma->0) = 898.19007418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2305817E+02 (-0.5263774E+01)
number of electron 135.9999991 magnetization 0.3051481
augmentation part -7.8484648 magnetization -0.1333393
Broyden mixing:
rms(total) = 0.38534E+02 rms(broyden)= 0.38534E+02
rms(prec ) = 0.38565E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5180
1.0258 0.6032 0.2679 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2706.29380229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.35852077
PAW double counting = 8091149.14502486 -8090597.27246477
entropy T*S EENTRO = 0.01280822
eigenvalues EBANDS = -762.32497265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.23398668 eV
energy without entropy = 921.22117846 energy(sigma->0) = 921.22971727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1373783E+01 (-0.1241518E+01)
number of electron 135.9999991 magnetization 0.3139353
augmentation part -7.9197276 magnetization -0.0718477
Broyden mixing:
rms(total) = 0.36086E+02 rms(broyden)= 0.36086E+02
rms(prec ) = 0.36117E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5813
0.9688 0.9688 0.3910 0.2889 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2703.83146312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50857128
PAW double counting = 8149200.45269740 -8148648.51601786
entropy T*S EENTRO = 0.00867587
eigenvalues EBANDS = -766.07103114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.86020394 eV
energy without entropy = 919.85152807 energy(sigma->0) = 919.85731199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.3679834E+01 (-0.3100420E+01)
number of electron 135.9999994 magnetization 0.3489562
augmentation part -7.8602056 magnetization -0.6590215
Broyden mixing:
rms(total) = 0.27020E+02 rms(broyden)= 0.27020E+02
rms(prec ) = 0.27041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5602
0.9919 0.9919 0.4176 0.4176 0.3964 0.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2694.59297103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46013885
PAW double counting = 6264111.41415665 -6263559.45422443
entropy T*S EENTRO = -0.02461193
eigenvalues EBANDS = -771.66808630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.54003818 eV
energy without entropy = 923.56465012 energy(sigma->0) = 923.54824216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1415506E+00 (-0.1538394E+01)
number of electron 135.9999993 magnetization 0.3374760
augmentation part -7.8741973 magnetization -0.9637195
Broyden mixing:
rms(total) = 0.37523E+02 rms(broyden)= 0.37523E+02
rms(prec ) = 0.37529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
1.0061 1.0061 0.4237 0.4237 0.3912 0.1695 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2690.15883015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.42036671
PAW double counting = 5847573.96939294 -5847021.94965569
entropy T*S EENTRO = 0.03994178
eigenvalues EBANDS = -776.12480743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.68158882 eV
energy without entropy = 923.64164704 energy(sigma->0) = 923.66827489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1801208E+01 (-0.6560549E+00)
number of electron 135.9999994 magnetization 0.3353765
augmentation part -7.8710867 magnetization -0.0325629
Broyden mixing:
rms(total) = 0.35776E+02 rms(broyden)= 0.35776E+02
rms(prec ) = 0.35798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4528
1.0025 1.0025 0.4323 0.4323 0.3840 0.1636 0.1537 0.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2689.37772533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.44627161
PAW double counting = 5825703.61441240 -5825151.58273077
entropy T*S EENTRO = 0.00237907
eigenvalues EBANDS = -778.65559677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.88038107 eV
energy without entropy = 921.87800200 energy(sigma->0) = 921.87958805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7241515E-01 (-0.5067135E-01)
number of electron 135.9999994 magnetization 0.2939405
augmentation part -7.8740910 magnetization -0.0575459
Broyden mixing:
rms(total) = 0.35720E+02 rms(broyden)= 0.35720E+02
rms(prec ) = 0.35742E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4784
1.0703 1.0703 0.3254 0.4726 0.4726 0.3225 0.1849 0.1934 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2689.35503772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.44419237
PAW double counting = 5827634.00418524 -5827081.97293183
entropy T*S EENTRO = 0.00785023
eigenvalues EBANDS = -778.61299140
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.95279622 eV
energy without entropy = 921.94494599 energy(sigma->0) = 921.95017948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6050034E+00 (-0.2295299E+00)
number of electron 135.9999993 magnetization 0.3140255
augmentation part -7.8613304 magnetization 0.1146051
Broyden mixing:
rms(total) = 0.33715E+02 rms(broyden)= 0.33715E+02
rms(prec ) = 0.33738E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5475
1.2864 1.2864 0.4096 0.5461 0.5461 0.3382 0.3382 0.3532 0.1854 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2696.33126698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.98997179
PAW double counting = 5578376.89252403 -5577825.02387357
entropy T*S EENTRO = -0.00213540
eigenvalues EBANDS = -771.31339074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.55779961 eV
energy without entropy = 922.55993502 energy(sigma->0) = 922.55851142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8085327E+01 (-0.1540820E+01)
number of electron 135.9999993 magnetization 0.3420075
augmentation part -7.8416644 magnetization 0.2072422
Broyden mixing:
rms(total) = 0.32025E+02 rms(broyden)= 0.32025E+02
rms(prec ) = 0.32113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
1.5155 1.5155 0.4209 0.6133 0.6133 0.3851 0.3851 0.3550 0.3550 0.1984
0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2705.84065687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.45247768
PAW double counting = 4972136.82286799 -4971585.09958524
entropy T*S EENTRO = -0.06558910
eigenvalues EBANDS = -770.21800047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.47247270 eV
energy without entropy = 914.53806180 energy(sigma->0) = 914.49433573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6882338E+01 (-0.4298853E+01)
number of electron 135.9999994 magnetization 0.3579586
augmentation part -7.8618953 magnetization -0.6554094
Broyden mixing:
rms(total) = 0.36352E+02 rms(broyden)= 0.36352E+02
rms(prec ) = 0.36373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6287
1.6326 1.6326 0.8051 0.8051 0.4341 0.3481 0.3481 0.4464 0.3521 0.3521
0.1942 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2712.18296185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.62825238
PAW double counting = 4261479.06795404 -4260927.55506728
entropy T*S EENTRO = -0.01469675
eigenvalues EBANDS = -757.65807873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.35481113 eV
energy without entropy = 921.36950788 energy(sigma->0) = 921.35971005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8595749E-01 (-0.1501443E+01)
number of electron 135.9999995 magnetization 0.2442661
augmentation part -7.8263248 magnetization 0.1275338
Broyden mixing:
rms(total) = 0.37035E+02 rms(broyden)= 0.37035E+02
rms(prec ) = 0.37055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
1.7619 1.7619 0.8909 0.8909 0.4377 0.3486 0.3486 0.4591 0.3832 0.3832
0.2734 0.1959 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2722.15472364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.10222714
PAW double counting = 4065416.81296564 -4064865.48676815
entropy T*S EENTRO = 0.00231117
eigenvalues EBANDS = -747.95670334
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.44076862 eV
energy without entropy = 921.43845744 energy(sigma->0) = 921.43999822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1821862E+01 (-0.5007983E+00)
number of electron 135.9999994 magnetization 0.2319067
augmentation part -7.8151473 magnetization -0.2671065
Broyden mixing:
rms(total) = 0.36189E+02 rms(broyden)= 0.36189E+02
rms(prec ) = 0.36193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
1.8039 1.8039 0.8839 0.8839 0.4388 0.3481 0.3481 0.4167 0.4004 0.4004
0.2547 0.2033 0.2033 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2729.03479882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.55599491
PAW double counting = 3839419.27904602 -3838868.11284461
entropy T*S EENTRO = 0.00837227
eigenvalues EBANDS = -739.64706382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.26263020 eV
energy without entropy = 923.25425793 energy(sigma->0) = 923.25983944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1126242E+00 (-0.6736560E-01)
number of electron 135.9999994 magnetization 0.2645050
augmentation part -7.8209812 magnetization -0.0644001
Broyden mixing:
rms(total) = 0.34837E+02 rms(broyden)= 0.34837E+02
rms(prec ) = 0.34841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
1.8229 1.8229 0.9357 0.9357 0.4376 0.3575 0.3575 0.4160 0.4160 0.4208
0.2998 0.2998 0.1954 0.1954 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2729.84911122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.49359652
PAW double counting = 3819354.49749464 -3818803.34312433
entropy T*S EENTRO = 0.00620929
eigenvalues EBANDS = -738.99377996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.15000596 eV
energy without entropy = 923.14379668 energy(sigma->0) = 923.14793620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1901924E+00 (-0.5460534E-01)
number of electron 135.9999994 magnetization 0.4171565
augmentation part -7.8136724 magnetization -0.5382328
Broyden mixing:
rms(total) = 0.33343E+02 rms(broyden)= 0.33343E+02
rms(prec ) = 0.33348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
1.8599 1.8599 0.9578 0.9578 0.6769 0.4440 0.3669 0.3669 0.4178 0.4178
0.4326 0.3763 0.3763 0.1953 0.1953 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2732.29909111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.38510629
PAW double counting = 3924006.35129089 -3923455.22174526
entropy T*S EENTRO = -0.01372864
eigenvalues EBANDS = -736.79772010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.95981356 eV
energy without entropy = 922.97354220 energy(sigma->0) = 922.96438977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1661379E+00 (-0.3267072E+00)
number of electron 135.9999994 magnetization 0.5079340
augmentation part -7.8162561 magnetization -1.9670107
Broyden mixing:
rms(total) = 0.32728E+02 rms(broyden)= 0.32728E+02
rms(prec ) = 0.32732E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6051
1.8619 1.8619 0.7249 0.9564 0.9564 0.4435 0.3679 0.3679 0.4133 0.4133
0.4244 0.3761 0.3761 0.1953 0.1953 0.2801 0.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2733.28645841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.22320911
PAW double counting = 3959321.38370869 -3958770.26011662
entropy T*S EENTRO = 0.02017992
eigenvalues EBANDS = -736.16634293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.79367563 eV
energy without entropy = 922.77349570 energy(sigma->0) = 922.78694899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.9792665E-01 (-0.1030983E+00)
number of electron 135.9999994 magnetization 0.4616306
augmentation part -7.8208556 magnetization -2.3690682
Broyden mixing:
rms(total) = 0.32188E+02 rms(broyden)= 0.32188E+02
rms(prec ) = 0.32193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
1.8641 1.8641 0.8289 0.9569 0.9569 0.4428 0.3652 0.3652 0.4220 0.4220
0.4231 0.3747 0.3747 0.2853 0.1953 0.1953 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2733.55965582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.09695785
PAW double counting = 3993723.87098495 -3993172.74230573
entropy T*S EENTRO = 0.01635833
eigenvalues EBANDS = -735.92273568
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.89160228 eV
energy without entropy = 922.87524394 energy(sigma->0) = 922.88614950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1424799E+00 (-0.2224397E-01)
number of electron 135.9999994 magnetization 0.4454033
augmentation part -7.8189437 magnetization -2.2289848
Broyden mixing:
rms(total) = 0.32207E+02 rms(broyden)= 0.32207E+02
rms(prec ) = 0.32212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5927
1.8714 1.8714 0.9564 0.9564 0.5487 0.5487 0.4392 0.3701 0.3701 0.3202
0.3202 0.4230 0.4230 0.4150 0.3739 0.3739 0.2881 0.1954 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2733.78491272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.14861357
PAW double counting = 3979753.21984585 -3979202.09424629
entropy T*S EENTRO = 0.00976873
eigenvalues EBANDS = -735.77863372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.74912236 eV
energy without entropy = 922.73935362 energy(sigma->0) = 922.74586611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.9498955E-02 (-0.2407344E-02)
number of electron 135.9999994 magnetization 0.5185662
augmentation part -7.8189302 magnetization -2.0759197
Broyden mixing:
rms(total) = 0.32172E+02 rms(broyden)= 0.32172E+02
rms(prec ) = 0.32178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
1.8730 1.8730 0.9558 0.9558 0.6001 0.6001 0.4409 0.3652 0.3652 0.3291
0.3291 0.4246 0.4246 0.4146 0.3753 0.3753 0.1953 0.1953 0.2874 0.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2733.79173529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.15930568
PAW double counting = 3976081.88623121 -3975530.76092589
entropy T*S EENTRO = 0.00845406
eigenvalues EBANDS = -735.76900907
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.73962340 eV
energy without entropy = 922.73116935 energy(sigma->0) = 922.73680539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2184239E-01 (-0.3108573E-01)
number of electron 135.9999994 magnetization 0.5310438
augmentation part -7.8192571 magnetization -2.4326018
Broyden mixing:
rms(total) = 0.32040E+02 rms(broyden)= 0.32040E+02
rms(prec ) = 0.32045E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6553
1.9022 1.9022 1.1021 1.1021 0.9455 0.9455 0.4420 0.5950 0.5950 0.3642
0.3642 0.4476 0.4476 0.4504 0.3951 0.3951 0.1954 0.1954 0.3415 0.3415
0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2734.07292924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.12218610
PAW double counting = 3984420.27100857 -3983869.15209463
entropy T*S EENTRO = 0.02435230
eigenvalues EBANDS = -735.51259916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.76146579 eV
energy without entropy = 922.73711350 energy(sigma->0) = 922.75334836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1464783E+01 (-0.6477860E+00)
number of electron 135.9999994 magnetization 0.6123065
augmentation part -7.8272549 magnetization -2.2563502
Broyden mixing:
rms(total) = 0.31752E+02 rms(broyden)= 0.31752E+02
rms(prec ) = 0.31757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
1.8967 1.8967 0.8387 0.8387 0.9537 0.9537 0.6462 0.4422 0.5797 0.5797
0.3638 0.3638 0.4563 0.4563 0.4636 0.4010 0.4010 0.3419 0.3419 0.2931
0.1954 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2734.19257574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.28483698
PAW double counting = 4041492.31443618 -4040941.17349759
entropy T*S EENTRO = 0.01868842
eigenvalues EBANDS = -734.78187985
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 924.22624851 eV
energy without entropy = 924.20756010 energy(sigma->0) = 924.22001904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1200910E+01 (-0.3184652E+00)
number of electron 135.9999994 magnetization 0.5081968
augmentation part -7.8203115 magnetization -2.5674970
Broyden mixing:
rms(total) = 0.32537E+02 rms(broyden)= 0.32537E+02
rms(prec ) = 0.32542E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
1.8803 1.8803 1.4274 1.4274 0.9701 0.9701 0.4421 0.7301 0.7301 0.4851
0.4851 0.3632 0.3632 0.4501 0.4501 0.4871 0.3980 0.3980 0.1954 0.1954
0.3409 0.3409 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2732.55327513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.00848059
PAW double counting = 3982488.16092839 -3981937.02788272
entropy T*S EENTRO = 0.02464182
eigenvalues EBANDS = -736.89650757
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.02533827 eV
energy without entropy = 923.00069645 energy(sigma->0) = 923.01712433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.8484233E-01 (-0.4854356E-01)
number of electron 135.9999994 magnetization 1.3742187
augmentation part -7.8214104 magnetization -1.4440738
Broyden mixing:
rms(total) = 0.32515E+02 rms(broyden)= 0.32515E+02
rms(prec ) = 0.32521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.9398 1.9398 1.4613 1.2233 1.2233 0.9743 0.9743 0.4421 0.7460 0.7460
0.4779 0.4779 0.3636 0.3636 0.4657 0.4657 0.5049 0.4059 0.4059 0.1954
0.1954 0.3473 0.3473 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2732.84394500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.97110110
PAW double counting = 4015098.61804494 -4014547.47622819
entropy T*S EENTRO = 0.01374691
eigenvalues EBANDS = -736.55625103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.11018061 eV
energy without entropy = 923.09643369 energy(sigma->0) = 923.10559830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.2199614E+01 (-0.2048892E+01)
number of electron 135.9999994 magnetization 3.5610659
augmentation part -7.8244553 magnetization 0.7162552
Broyden mixing:
rms(total) = 0.33748E+02 rms(broyden)= 0.33748E+02
rms(prec ) = 0.33754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7470
1.8784 1.9883 1.9883 1.4699 1.4699 0.4421 0.8712 0.8712 0.9601 0.9601
0.5543 0.5543 0.3636 0.3636 0.4574 0.4574 0.5039 0.4159 0.4159 0.1954
0.1954 0.3497 0.3497 0.2989 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2734.91658816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.15198636
PAW double counting = 3782182.83998853 -3781631.79626421
entropy T*S EENTRO = 0.00022379
eigenvalues EBANDS = -733.99149344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.30979423 eV
energy without entropy = 925.30957044 energy(sigma->0) = 925.30971963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2674980E+02 (-0.3998670E+01)
number of electron 135.9999993 magnetization 3.6057306
augmentation part -7.7385430 magnetization 0.2664734
Broyden mixing:
rms(total) = 0.34185E+02 rms(broyden)= 0.34185E+02
rms(prec ) = 0.34198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
1.7859 2.0235 2.0235 1.4522 1.4522 0.9510 0.9510 0.8428 0.8428 0.4421
0.5678 0.5678 0.3636 0.3636 0.4637 0.4637 0.5024 0.4213 0.4213 0.1954
0.1954 0.3553 0.3553 0.2980 0.3275 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2743.53318422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.81850070
PAW double counting = 3516014.40241750 -3515463.56288267
entropy T*S EENTRO = 0.01264980
eigenvalues EBANDS = -722.76682435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.05958944 eV
energy without entropy = 952.04693964 energy(sigma->0) = 952.05537284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1787072E+00 (-0.2376287E+00)
number of electron 135.9999993 magnetization 3.7363037
augmentation part -7.7624605 magnetization 0.5453791
Broyden mixing:
rms(total) = 0.33186E+02 rms(broyden)= 0.33186E+02
rms(prec ) = 0.33199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
1.8151 2.0250 2.0250 1.4475 1.4475 0.9567 0.9567 0.8341 0.8341 0.4421
0.5613 0.5613 0.3636 0.3636 0.4686 0.4686 0.5117 0.4235 0.4235 0.1954
0.1954 0.3566 0.3566 0.2978 0.3294 0.2243 0.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2743.60421139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.34310257
PAW double counting = 3523816.16145879 -3523265.35420813
entropy T*S EENTRO = 0.01399076
eigenvalues EBANDS = -722.96154493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.23829661 eV
energy without entropy = 952.22430585 energy(sigma->0) = 952.23363302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1638312E+01 (-0.7360605E-01)
number of electron 135.9999993 magnetization 3.6696101
augmentation part -7.7578170 magnetization 0.4336788
Broyden mixing:
rms(total) = 0.33207E+02 rms(broyden)= 0.33207E+02
rms(prec ) = 0.33222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
1.8093 2.0177 2.0177 1.4741 1.4741 0.9552 0.9552 0.8509 0.8509 0.4421
0.5643 0.5643 0.3636 0.3636 0.5084 0.4629 0.4629 0.4227 0.4227 0.3566
0.3566 0.1954 0.1954 0.3268 0.2979 0.1833 0.1833 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2743.81983166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.74046324
PAW double counting = 3515841.96722395 -3515291.13769270
entropy T*S EENTRO = 0.01294006
eigenvalues EBANDS = -722.73148236
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.87660813 eV
energy without entropy = 953.86366807 energy(sigma->0) = 953.87229478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1349770E+01 (-0.3376845E-01)
number of electron 135.9999993 magnetization 3.6432883
augmentation part -7.7529456 magnetization 0.4147611
Broyden mixing:
rms(total) = 0.33524E+02 rms(broyden)= 0.33524E+02
rms(prec ) = 0.33539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
1.8059 2.0156 2.0156 1.4983 1.4983 0.9531 0.9531 0.8600 0.8600 0.4421
0.5617 0.5617 0.3636 0.3636 0.4651 0.4651 0.5007 0.4249 0.4249 0.3583
0.3583 0.3271 0.2979 0.1954 0.1954 0.2547 0.2547 0.1607 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2744.18126610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.76336252
PAW double counting = 3418217.84302239 -3417667.03405298
entropy T*S EENTRO = 0.01162656
eigenvalues EBANDS = -722.67504330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.52683812 eV
energy without entropy = 952.51521156 energy(sigma->0) = 952.52296260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1108415E+04 (-0.1010288E+04)
number of electron 135.9999993 magnetization 3.5880785
augmentation part -7.8441176 magnetization -3.9887289
Broyden mixing:
rms(total) = 0.10876E+04 rms(broyden)= 0.10876E+04
rms(prec ) = 0.10876E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
2.0172 2.0172 1.8040 1.4988 1.4988 0.9520 0.9520 0.8599 0.8599 0.4421
0.5619 0.5619 0.3636 0.3636 0.4663 0.4663 0.4992 0.4255 0.4255 0.3588
0.3588 0.3288 0.2978 0.1954 0.1954 0.2591 0.2591 0.1675 0.1675 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2744.36214463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.40493100
PAW double counting = 3397595.46673297 -3397045.82225290
entropy T*S EENTRO = -0.02587755
eigenvalues EBANDS = -1829.06555365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.88811268 eV
energy without entropy = -155.86223514 energy(sigma->0) = -155.87948683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1145572E+04 (-0.1814995E+03)
number of electron 135.9999991 magnetization 4.5839251
augmentation part -7.5450077 magnetization -6.1059250
Broyden mixing:
rms(total) = 0.31033E+02 rms(broyden)= 0.31030E+02
rms(prec ) = 0.31049E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
2.0370 2.0370 1.8023 1.5049 1.5049 0.9456 0.9456 0.8655 0.8655 0.4421
0.5617 0.5617 0.5187 0.3636 0.3636 0.4609 0.4609 0.4197 0.4197 0.3550
0.3550 0.3225 0.2980 0.1954 0.1954 0.2672 0.2672 0.1733 0.1733 0.0129
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2744.68532269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.11593992
PAW double counting = 3408114.10969608 -3407563.38843198
entropy T*S EENTRO = -0.00006210
eigenvalues EBANDS = -685.56226529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 989.68358816 eV
energy without entropy = 989.68365026 energy(sigma->0) = 989.68360886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3338039E+02 (-0.3102333E+02)
number of electron 135.9999997 magnetization 10.2528320
augmentation part -7.6137083 magnetization 3.3700507
Broyden mixing:
rms(total) = 0.61815E+02 rms(broyden)= 0.61815E+02
rms(prec ) = 0.61955E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6219
2.0512 2.0512 1.8115 1.5089 1.5089 0.9441 0.9441 0.8644 0.8644 0.4421
0.5627 0.5627 0.3636 0.3636 0.5195 0.4616 0.4616 0.2881 0.2881 0.4200
0.4200 0.3559 0.3559 0.3243 0.2980 0.1954 0.1954 0.1461 0.1461 0.0001
0.0899 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2729.50072853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.06075776
PAW double counting = 1689207.26335925 -1688657.62263849
entropy T*S EENTRO = 0.02950300
eigenvalues EBANDS = -754.13144855
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.30320300 eV
energy without entropy = 956.27369999 energy(sigma->0) = 956.29336866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.7509071E+02 (-0.1926258E+02)
number of electron 135.9999994 magnetization 6.8315927
augmentation part -7.6077323 magnetization 0.7772835
Broyden mixing:
rms(total) = 0.49871E+02 rms(broyden)= 0.49871E+02
rms(prec ) = 0.49907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
1.8803 2.0414 2.0414 1.6059 1.6059 0.8849 0.8849 0.9655 0.9655 0.4421
0.5658 0.5658 0.3662 0.3662 0.4111 0.4111 0.3636 0.3636 0.5230 0.4681
0.4681 0.4183 0.4183 0.1954 0.1954 0.3298 0.3298 0.3498 0.3498 0.2998
0.3059 0.0001 0.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2749.51516600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -154.43839425
PAW double counting = 2026338.50553828 -2025788.31132333
entropy T*S EENTRO = -0.00257494
eigenvalues EBANDS = -728.17007898
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1031.39391486 eV
energy without entropy = 1031.39648979 energy(sigma->0) = 1031.39477317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5551855E+02 (-0.8461784E+01)
number of electron 135.9999992 magnetization 6.9077514
augmentation part -7.6542868 magnetization 3.1745163
Broyden mixing:
rms(total) = 0.39890E+02 rms(broyden)= 0.39890E+02
rms(prec ) = 0.39916E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
1.8906 2.0406 2.0406 1.6398 1.6398 0.8922 0.8922 0.9619 0.9619 0.4421
0.5698 0.5698 0.4421 0.4421 0.3585 0.3585 0.3636 0.3636 0.5261 0.4585
0.4585 0.4168 0.4168 0.3259 0.3259 0.1954 0.1954 0.3495 0.3495 0.3005
0.3005 0.0001 0.0943 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2738.70608790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.21244142
PAW double counting = 2866972.03690464 -2866422.02621068
entropy T*S EENTRO = 0.02963567
eigenvalues EBANDS = -734.57234589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 975.87536849 eV
energy without entropy = 975.84573282 energy(sigma->0) = 975.86548993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6558340E+00 (-0.2176184E+01)
number of electron 135.9999992 magnetization 7.3757239
augmentation part -7.7152778 magnetization 5.0524371
Broyden mixing:
rms(total) = 0.34253E+02 rms(broyden)= 0.34253E+02
rms(prec ) = 0.34276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6193
1.8896 2.0399 2.0399 1.6377 1.6377 0.9625 0.9625 0.8917 0.8917 0.4421
0.5698 0.5698 0.4409 0.4409 0.3588 0.3588 0.5262 0.3636 0.3636 0.4584
0.4584 0.4167 0.4167 0.3265 0.3265 0.3495 0.3495 0.1954 0.1954 0.3003
0.3003 0.0279 0.0001 0.0523 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2740.89908124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.74051883
PAW double counting = 3471412.17690498 -3470863.82210836
entropy T*S EENTRO = 0.00795761
eigenvalues EBANDS = -730.51786577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 976.53120246 eV
energy without entropy = 976.52324485 energy(sigma->0) = 976.52854992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3926390E+01 (-0.1635214E+01)
number of electron 135.9999992 magnetization 7.5958753
augmentation part -7.7208295 magnetization 5.7005058
Broyden mixing:
rms(total) = 0.35969E+02 rms(broyden)= 0.35969E+02
rms(prec ) = 0.35992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
1.7303 2.1172 2.1172 1.5299 1.5299 1.0247 0.9566 0.9566 0.8614 0.8614
0.4421 0.5992 0.5992 0.4870 0.4870 0.3444 0.3444 0.5179 0.3636 0.3636
0.4513 0.4513 0.3493 0.3493 0.4221 0.4221 0.1954 0.1954 0.3513 0.3513
0.2983 0.3178 0.3111 0.3111 0.0001 0.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2739.74090584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.73426769
PAW double counting = 3240115.44394080 -3239564.93884320
entropy T*S EENTRO = 0.03757590
eigenvalues EBANDS = -730.93582130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 980.45759274 eV
energy without entropy = 980.42001684 energy(sigma->0) = 980.44506744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2010737E+02 (-0.1409391E+02)
number of electron 135.9999998 magnetization 7.5977933
augmentation part -7.9899796 magnetization 6.3467269
Broyden mixing:
rms(total) = 0.35546E+02 rms(broyden)= 0.35546E+02
rms(prec ) = 0.35558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
2.1159 2.1159 1.7254 1.5311 1.5311 1.0340 0.9580 0.9580 0.8627 0.8627
0.4421 0.5995 0.5995 0.4862 0.4862 0.3444 0.3444 0.5167 0.4531 0.4531
0.3636 0.3636 0.4230 0.4230 0.3485 0.3485 0.1954 0.1954 0.3517 0.3517
0.2982 0.3193 0.3096 0.3096 0.0523 0.0001 0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2738.95108474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.54976679
PAW double counting = 3345239.91854863 -3344697.90018063
entropy T*S EENTRO = 0.03046995
eigenvalues EBANDS = -745.52368252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 960.35021797 eV
energy without entropy = 960.31974803 energy(sigma->0) = 960.34006133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1812379E+02 (-0.7595136E+01)
number of electron 135.9999995 magnetization 7.4486405
augmentation part -7.9173788 magnetization 4.9757804
Broyden mixing:
rms(total) = 0.34144E+02 rms(broyden)= 0.34144E+02
rms(prec ) = 0.34156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6108
2.1119 2.1119 1.6416 1.5221 1.5221 1.2088 0.9507 0.9507 0.8705 0.8705
0.4421 0.5964 0.5964 0.4964 0.4964 0.3442 0.3442 0.5279 0.3636 0.3636
0.4553 0.4553 0.3375 0.3375 0.4204 0.4204 0.1954 0.1954 0.3509 0.3509
0.2984 0.3161 0.3100 0.3100 0.0523 0.0001 0.0015 0.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2738.93526655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.53446733
PAW double counting = 3345209.85857179 -3344665.44354879
entropy T*S EENTRO = -0.01261463
eigenvalues EBANDS = -729.78458113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 978.47400743 eV
energy without entropy = 978.48662206 energy(sigma->0) = 978.47821231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5135513E+01 (-0.7357790E+01)
number of electron 135.9999993 magnetization 7.4534414
augmentation part -7.8484298 magnetization 5.1914414
Broyden mixing:
rms(total) = 0.34421E+02 rms(broyden)= 0.34421E+02
rms(prec ) = 0.34435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
2.1339 2.1339 1.5182 1.5182 1.5215 1.4083 0.9537 0.9537 0.8812 0.8812
0.4421 0.5952 0.5952 0.4996 0.4996 0.3438 0.3438 0.5390 0.4571 0.4571
0.3636 0.3636 0.3384 0.3384 0.4186 0.4186 0.1954 0.1954 0.3509 0.3509
0.3184 0.2983 0.3141 0.3141 0.0361 0.0523 0.0001 0.0015 0.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2738.91283334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.00648818
PAW double counting = 3327129.14105710 -3326582.40229504
entropy T*S EENTRO = 0.01189172
eigenvalues EBANDS = -725.54772601
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 983.60952032 eV
energy without entropy = 983.59762860 energy(sigma->0) = 983.60555641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3103001E+01 (-0.3285641E+01)
number of electron 135.9999993 magnetization 7.4097533
augmentation part -7.8561392 magnetization 5.1752940
Broyden mixing:
rms(total) = 0.34797E+02 rms(broyden)= 0.34797E+02
rms(prec ) = 0.34811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5844
2.1132 2.1132 1.6832 1.5351 1.5351 1.1332 0.9722 0.9722 0.8813 0.8813
0.4421 0.5906 0.5906 0.4945 0.4945 0.3443 0.3443 0.5315 0.4532 0.4532
0.3636 0.3636 0.4177 0.4177 0.3363 0.3363 0.3508 0.3508 0.3179 0.2983
0.3098 0.3098 0.1954 0.1954 0.0501 0.0744 0.0744 0.0523 0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2738.93802930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.88187805
PAW double counting = 3317111.35753654 -3316564.53767832
entropy T*S EENTRO = 0.01488839
eigenvalues EBANDS = -728.83423423
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 980.50651910 eV
energy without entropy = 980.49163071 energy(sigma->0) = 980.50155630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1333737E+01 (-0.6851005E+01)
number of electron 135.9999992 magnetization 7.3585409
augmentation part -7.7148937 magnetization 4.7441748
Broyden mixing:
rms(total) = 0.34281E+02 rms(broyden)= 0.34281E+02
rms(prec ) = 0.34303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
2.1381 2.1381 1.5257 1.5257 1.4933 1.4933 0.9722 0.9722 0.8939 0.8939
0.4421 0.5898 0.5898 0.5041 0.5041 0.5428 0.3431 0.3431 0.4516 0.4516
0.3636 0.3636 0.4151 0.4151 0.3382 0.3382 0.3502 0.3502 0.3173 0.2983
0.3138 0.3138 0.1954 0.1954 0.1631 0.1631 0.0584 0.0584 0.0523 0.0001
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2739.04208209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.83303763
PAW double counting = 3418525.41739842 -3417975.61377028
entropy T*S EENTRO = 0.00419023
eigenvalues EBANDS = -729.41835637
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 981.84025635 eV
energy without entropy = 981.83606612 energy(sigma->0) = 981.83885961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2102351E+01 (-0.8287794E+00)
number of electron 135.9999992 magnetization 7.2958700
augmentation part -7.7145778 magnetization 5.6644768
Broyden mixing:
rms(total) = 0.34231E+02 rms(broyden)= 0.34231E+02
rms(prec ) = 0.34253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
2.1483 2.1483 1.6505 1.6505 1.5035 1.5035 0.9779 0.9779 0.9163 0.9163
0.4421 0.5299 0.5299 0.5814 0.5814 0.3425 0.3425 0.5423 0.4568 0.4568
0.3636 0.3636 0.3479 0.3479 0.4158 0.4158 0.3497 0.3497 0.3232 0.3232
0.3190 0.2983 0.1954 0.1954 0.0661 0.0661 0.1542 0.1542 0.0523 0.1031
0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2739.06435831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.61283545
PAW double counting = 3426858.27769094 -3426308.48606092
entropy T*S EENTRO = 0.03904615
eigenvalues EBANDS = -730.74149098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 979.73790551 eV
energy without entropy = 979.69885935 energy(sigma->0) = 979.72489012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.5120128E+01 (-0.1699589E+00)
number of electron 135.9999992 magnetization 7.2794938
augmentation part -7.7158274 magnetization 5.6334513
Broyden mixing:
rms(total) = 0.34083E+02 rms(broyden)= 0.34083E+02
rms(prec ) = 0.34106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5699
2.1477 2.1477 1.6697 1.6697 1.5028 1.5028 0.9786 0.9786 0.9183 0.9183
0.4421 0.5329 0.5329 0.5809 0.5809 0.3424 0.3424 0.5421 0.4568 0.4568
0.3636 0.3636 0.4158 0.4158 0.3476 0.3476 0.3498 0.3498 0.3222 0.3222
0.3190 0.2983 0.1954 0.1954 0.0672 0.0672 0.1720 0.1720 0.0621 0.0621
0.0523 0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2739.03428225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.21996382
PAW double counting = 3440367.87021454 -3439812.16586115
entropy T*S EENTRO = 0.03715698
eigenvalues EBANDS = -730.95514499
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 984.85803339 eV
energy without entropy = 984.82087641 energy(sigma->0) = 984.84564773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3258281E+03 (-0.3050924E+03)
number of electron 135.9999998 magnetization 7.4645445
augmentation part -7.6955453 magnetization 5.5118002
Broyden mixing:
rms(total) = 0.10358E+03 rms(broyden)= 0.10358E+03
rms(prec ) = 0.10358E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5576
2.1340 2.1340 1.6434 1.6434 1.5073 1.5073 0.9758 0.9758 0.9179 0.9179
0.4421 0.5830 0.5830 0.5266 0.5266 0.5418 0.3424 0.3424 0.4543 0.4543
0.3636 0.3636 0.4160 0.4160 0.3457 0.3457 0.3500 0.3500 0.3167 0.3167
0.3175 0.2984 0.1954 0.1954 0.0664 0.0664 0.0553 0.1751 0.1751 0.0994
0.0994 0.0523 0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2737.23140017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.79882307
PAW double counting = 3286011.93362178 -3285468.79572957
entropy T*S EENTRO = 0.01993292
eigenvalues EBANDS = -1046.42358677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.02992920 eV
energy without entropy = 659.00999628 energy(sigma->0) = 659.02328489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8014301E+02 (-0.8205637E+02)
number of electron 135.9999995 magnetization 8.7187509
augmentation part -7.7101614 magnetization 7.2159878
Broyden mixing:
rms(total) = 0.16277E+03 rms(broyden)= 0.16277E+03
rms(prec ) = 0.16277E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5265
2.1520 2.1520 1.6625 1.6625 0.9706 1.0841 1.0841 0.6940 0.6940 0.2877
0.2877 0.6140 0.6140 0.4925 0.4925 0.5487 0.5487 0.5135 0.4884 0.4884
0.3432 0.3432 0.3671 0.3671 0.3464 0.2451 0.2451 0.2815 0.2815 0.2084
0.1683 0.0666 0.0666 0.0850 0.0387 0.0387 0.0228 0.0095 0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2737.35204536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.03881994
PAW double counting = 3340001.08023046 -3339464.85033646
entropy T*S EENTRO = 0.02400775
eigenvalues EBANDS = -1122.30203152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 578.88691901 eV
energy without entropy = 578.86291126 energy(sigma->0) = 578.87891642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4434262E+03 (-0.3792704E+03)
number of electron 135.9999991 magnetization 8.4247833
augmentation part -7.6857073 magnetization 3.9791941
Broyden mixing:
rms(total) = 0.34171E+02 rms(broyden)= 0.34168E+02
rms(prec ) = 0.34199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5242
2.1537 2.1537 1.5628 1.5628 1.1478 1.0903 1.0903 0.7173 0.7173 0.6631
0.6631 0.5685 0.5404 0.5404 0.4937 0.4937 0.2872 0.2872 0.4697 0.4697
0.3699 0.3699 0.3685 0.3685 0.2591 0.2591 0.3329 0.3189 0.2694 0.2167
0.1461 0.1461 0.0879 0.0754 0.0669 0.0669 0.0405 0.0270 0.0270 0.0001
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2747.79046967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -171.98566154
PAW double counting = 3266914.12489145 -3266361.52595869
entropy T*S EENTRO = -0.05789860
eigenvalues EBANDS = -723.77768223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1022.31313479 eV
energy without entropy = 1022.37103340 energy(sigma->0) = 1022.33243433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1318964E+02 (-0.6986159E+01)
number of electron 135.9999992 magnetization 7.2984040
augmentation part -7.7386421 magnetization 6.0271633
Broyden mixing:
rms(total) = 0.41568E+02 rms(broyden)= 0.41568E+02
rms(prec ) = 0.41598E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5218
2.1125 2.1125 1.4541 1.4328 1.4328 1.1634 1.1634 0.7096 0.7096 0.6304
0.6304 0.4956 0.4956 0.5649 0.5649 0.5220 0.5220 0.3001 0.3001 0.5081
0.4322 0.4322 0.3515 0.3515 0.2695 0.2695 0.3498 0.2900 0.2900 0.2254
0.0971 0.1298 0.1298 0.1381 0.0672 0.0672 0.0888 0.0559 0.0270 0.0270
0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2756.51913279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -176.54578047
PAW double counting = 3478340.79384746 -3477791.38373453
entropy T*S EENTRO = 0.00204571
eigenvalues EBANDS = -720.54966609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1009.12349335 eV
energy without entropy = 1009.12144765 energy(sigma->0) = 1009.12281145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2954436E+02 (-0.1090991E+02)
number of electron 135.9999992 magnetization 7.5414419
augmentation part -7.7755711 magnetization 6.8130707
Broyden mixing:
rms(total) = 0.33107E+03 rms(broyden)= 0.33107E+03
rms(prec ) = 0.33107E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5102
2.1214 2.1214 1.4565 1.4324 1.4324 1.1637 1.1637 0.7095 0.7095 0.6486
0.4926 0.4926 0.3029 0.3029 0.6142 0.5605 0.5605 0.5216 0.5216 0.5142
0.4338 0.4338 0.3520 0.3520 0.2686 0.2686 0.3496 0.2900 0.2900 0.2246
0.0993 0.1299 0.1299 0.0668 0.0668 0.1377 0.0898 0.0562 0.0261 0.0261
0.0001 0.0005 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2759.46258708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -183.31418164
PAW double counting = 3592358.72917009 -3591809.51123679
entropy T*S EENTRO = -0.00923340
eigenvalues EBANDS = -740.17871664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 979.57912862 eV
energy without entropy = 979.58836202 energy(sigma->0) = 979.58220642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2562451E+02 (-0.3456969E+02)
number of electron 135.9999991 magnetization 5.1583721
augmentation part -7.7726904 magnetization 3.6233524
Broyden mixing:
rms(total) = 0.44767E+02 rms(broyden)= 0.44767E+02
rms(prec ) = 0.44795E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
2.1069 2.1069 1.7401 1.7401 1.1730 1.1730 0.9664 0.7163 0.7163 0.6637
0.6637 0.4979 0.4979 0.3098 0.3098 0.5528 0.5528 0.4874 0.4874 0.4852
0.4394 0.4394 0.2691 0.2691 0.3681 0.3681 0.2808 0.2808 0.3410 0.2860
0.2860 0.2338 0.0959 0.1632 0.1632 0.0667 0.0667 0.0901 0.0270 0.0270
0.0336 0.0206 0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2761.34962418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -180.68123126
PAW double counting = 3597784.36494895 -3597234.84376182
entropy T*S EENTRO = -0.00950203
eigenvalues EBANDS = -715.60310594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1005.20363781 eV
energy without entropy = 1005.21313984 energy(sigma->0) = 1005.20680516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.9826271E+01 (-0.3348497E+01)
number of electron 135.9999991 magnetization 26.9081996
augmentation part -7.7975125 magnetization 25.7791701
Broyden mixing:
rms(total) = 0.52452E+02 rms(broyden)= 0.52452E+02
rms(prec ) = 0.52478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
2.1225 1.9064 1.9064 1.0133 1.0133 0.9763 0.9763 0.9388 0.9388 0.6085
0.6085 0.5445 0.5445 0.6049 0.5022 0.5022 0.4959 0.3534 0.3534 0.3351
0.3248 0.3248 0.2908 0.2908 0.1015 0.1394 0.1394 0.2485 0.1897 0.1897
0.2075 0.0566 0.0566 0.0664 0.0664 0.0241 0.0241 0.0176 0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2747.96821691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -193.32992865
PAW double counting = 3509548.80558353 -3508998.90047051
entropy T*S EENTRO = -0.01964331
eigenvalues EBANDS = -726.53587116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 995.37736706 eV
energy without entropy = 995.39701037 energy(sigma->0) = 995.38391483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1665058E+05 (-0.1463439E+05)
number of electron 135.9999997 magnetization 26.9138062
augmentation part -6.9500789 magnetization 50.9691237
Broyden mixing:
rms(total) = 0.55740E+03 rms(broyden)= 0.55740E+03
rms(prec ) = 0.55741E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4879
2.1245 1.9056 1.9056 1.0131 1.0131 0.9777 0.9777 0.9382 0.9382 0.6078
0.6078 0.5450 0.5450 0.6044 0.5019 0.5019 0.4965 0.3534 0.3534 0.3251
0.3251 0.3351 0.2905 0.2905 0.1012 0.1391 0.1391 0.2490 0.1898 0.1898
0.2072 0.0566 0.0566 0.0666 0.0666 0.0241 0.0241 0.0176 0.0015 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2793.12243805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.47111736
PAW double counting = 4830588.82075318 -4830296.85808642
entropy T*S EENTRO = 0.00629767
eigenvalues EBANDS = -17398.84502155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15655.20146374 eV
energy without entropy = -15655.20776141 energy(sigma->0) = -15655.20356296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1723448E+05 (-0.1355950E+05)
number of electron 135.9999994 magnetization 18.3850837
augmentation part -7.1010168 magnetization 35.7787059
Broyden mixing:
rms(total) = 0.57816E+02 rms(broyden)= 0.57814E+02
rms(prec ) = 0.57862E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4797
2.4094 1.8200 1.8200 0.9376 0.9376 0.9562 0.9562 0.8851 0.8851 0.6216
0.6216 0.5712 0.5712 0.5062 0.5062 0.4724 0.4724 0.1564 0.2036 0.2036
0.3238 0.3238 0.3617 0.3617 0.2922 0.2922 0.3244 0.2168 0.2168 0.2341
0.2341 0.1665 0.0619 0.0619 0.0585 0.0585 0.0219 0.0099 0.0099 0.0016
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2793.16428375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.14022475
PAW double counting = 4828752.84454974 -4828015.61305494
entropy T*S EENTRO = 0.01736521
eigenvalues EBANDS = -626.26875057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1579.28196453 eV
energy without entropy = 1579.26459931 energy(sigma->0) = 1579.27617612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4268557E+03 (-0.4788136E+02)
number of electron 135.9999989 magnetization 22.0762227
augmentation part -7.4842066 magnetization 33.2657309
Broyden mixing:
rms(total) = 0.48453E+02 rms(broyden)= 0.48453E+02
rms(prec ) = 0.48501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4703
2.3857 1.8122 1.8122 0.9475 0.9475 0.9581 0.9581 0.9009 0.9009 0.5861
0.5861 0.5844 0.5542 0.5176 0.5176 0.4950 0.4950 0.2293 0.2293 0.1368
0.3747 0.3747 0.3270 0.3270 0.3304 0.2008 0.2008 0.2395 0.2395 0.2444
0.2444 0.0743 0.0743 0.1551 0.1268 0.0620 0.0266 0.0164 0.0164 0.0128
0.0016 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2697.24290237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -35.22119816
PAW double counting = 6037841.08273200 -6037302.30303545
entropy T*S EENTRO = -0.01754496
eigenvalues EBANDS = -767.19767899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1152.42628613 eV
energy without entropy = 1152.44383109 energy(sigma->0) = 1152.43213445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1140805E+02 (-0.2530706E+02)
number of electron 135.9999990 magnetization 23.2279987
augmentation part -7.6438915 magnetization 30.7456406
Broyden mixing:
rms(total) = 0.36377E+02 rms(broyden)= 0.36377E+02
rms(prec ) = 0.36441E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4838
2.3773 1.9544 1.9544 0.9383 0.9383 0.9910 0.9910 0.7122 0.7122 0.6698
0.6698 0.4945 0.4945 0.4892 0.4892 0.5343 0.5343 0.4975 0.4975 0.3996
0.3996 0.3849 0.3849 0.3120 0.3120 0.2207 0.2207 0.1360 0.1360 0.3247
0.2791 0.1973 0.1973 0.1463 0.0633 0.0633 0.0645 0.0645 0.0173 0.0098
0.0098 0.0016 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2713.81005920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -7.59364766
PAW double counting = 6530873.02860400 -6530322.87771086
entropy T*S EENTRO = -0.01934014
eigenvalues EBANDS = -778.21942815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1163.83433207 eV
energy without entropy = 1163.85367221 energy(sigma->0) = 1163.84077878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.9453639E+01 (-0.7490287E+01)
number of electron 135.9999990 magnetization 27.3840928
augmentation part -7.7468616 magnetization 33.2331665
Broyden mixing:
rms(total) = 0.39442E+02 rms(broyden)= 0.39442E+02
rms(prec ) = 0.39514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4661
2.4299 1.9177 1.7003 0.9629 0.9629 0.6872 0.6872 0.5003 0.5003 0.7604
0.6959 0.6959 0.4445 0.4445 0.4263 0.4263 0.5026 0.5026 0.2898 0.2898
0.4197 0.3913 0.3913 0.3523 0.3090 0.2142 0.1147 0.1147 0.1456 0.1198
0.0602 0.0602 0.0407 0.0407 0.0199 0.0137 0.0067 0.0016 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2719.47114242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.13972863
PAW double counting = 5988525.64739438 -5987976.06262602
entropy T*S EENTRO = 0.00921894
eigenvalues EBANDS = -796.30051626
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1173.28797133 eV
energy without entropy = 1173.27875240 energy(sigma->0) = 1173.28489835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.2499660E+04 (-0.2147488E+04)
number of electron 135.9999982 magnetization 27.3790255
augmentation part -8.8299800 magnetization 30.7073577
Broyden mixing:
rms(total) = 0.17450E+03 rms(broyden)= 0.17450E+03
rms(prec ) = 0.17453E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4549
2.4304 1.9241 1.6955 0.9661 0.9661 0.6875 0.6875 0.4999 0.4999 0.7614
0.6965 0.6965 0.4437 0.4437 0.4253 0.4253 0.5031 0.5031 0.2895 0.2895
0.4275 0.3871 0.3871 0.3502 0.3089 0.2142 0.1147 0.1147 0.1461 0.1196
0.0602 0.0602 0.0408 0.0408 0.0199 0.0137 0.0068 0.0016 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2742.95086324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.13793441
PAW double counting = 6501642.25868265 -6501292.97628348
entropy T*S EENTRO = -0.00508843
eigenvalues EBANDS = -3129.16266920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1326.37237322 eV
energy without entropy = -1326.36728478 energy(sigma->0) = -1326.37067707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1862670E+04 (-0.8696009E+02)
number of electron 135.9999982 magnetization 27.3997405
augmentation part -9.1164556 magnetization 31.6823411
Broyden mixing:
rms(total) = 0.31871E+03 rms(broyden)= 0.31871E+03
rms(prec ) = 0.31873E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4444
2.4298 1.9435 1.6866 0.9751 0.9751 0.6803 0.6803 0.5050 0.5050 0.7835
0.6877 0.6877 0.4429 0.4429 0.4219 0.4219 0.5030 0.5030 0.2862 0.2862
0.4314 0.3841 0.3841 0.3502 0.3093 0.2140 0.1149 0.1149 0.1471 0.1200
0.0603 0.0603 0.0408 0.0408 0.0198 0.0135 0.0066 0.0018 0.0018 0.0001
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2742.93987492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.87460993
PAW double counting = 6501912.89288112 -6501422.29374509
entropy T*S EENTRO = -0.00152581
eigenvalues EBANDS = -1408.56092203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 536.29733729 eV
energy without entropy = 536.29886310 energy(sigma->0) = 536.29784590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6985840E+03 (-0.1208616E+03)
number of electron 135.9999991 magnetization 26.9461504
augmentation part -7.7524634 magnetization 26.8053573
Broyden mixing:
rms(total) = 0.30372E+02 rms(broyden)= 0.30371E+02
rms(prec ) = 0.30525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4359
2.4628 2.0465 1.5155 1.0002 1.0002 0.6769 0.6769 0.5187 0.5187 0.7215
0.6793 0.6793 0.4147 0.4147 0.5138 0.5138 0.4153 0.4153 0.4565 0.2975
0.2975 0.3510 0.3510 0.3532 0.3091 0.1128 0.1128 0.1714 0.1714 0.2015
0.1302 0.0659 0.0659 0.0495 0.0245 0.0175 0.0125 0.0059 0.0016 0.0012
0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2742.99307078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.64968087
PAW double counting = 6500017.71606247 -6499470.17580958
entropy T*S EENTRO = 0.01533931
eigenvalues EBANDS = -769.65679647
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1234.88131988 eV
energy without entropy = 1234.86598057 energy(sigma->0) = 1234.87620678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3564889E+02 (-0.9566131E+01)
number of electron 135.9999991 magnetization 28.4802867
augmentation part -7.7208985 magnetization 28.4687229
Broyden mixing:
rms(total) = 0.29158E+02 rms(broyden)= 0.29158E+02
rms(prec ) = 0.29305E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4521
2.4809 2.0185 1.4769 1.0908 1.0908 1.0433 1.0433 0.9212 0.5585 0.5585
0.6315 0.6315 0.1976 0.4044 0.4044 0.4897 0.4897 0.2507 0.2507 0.2975
0.2975 0.3831 0.3831 0.4172 0.3535 0.3220 0.3220 0.3096 0.1681 0.1634
0.0790 0.0790 0.0635 0.1114 0.0612 0.0226 0.0119 0.0061 0.0041 0.0019
0.0012 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2742.91450961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.02972773
PAW double counting = 6807517.76712449 -6806987.17836851
entropy T*S EENTRO = -0.02366343
eigenvalues EBANDS = -760.77379691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1199.23242783 eV
energy without entropy = 1199.25609125 energy(sigma->0) = 1199.24031564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.4115940E+02 (-0.5111713E+01)
number of electron 135.9999992 magnetization 8.6222175
augmentation part -7.7429427 magnetization 9.5378494
Broyden mixing:
rms(total) = 0.37669E+02 rms(broyden)= 0.37669E+02
rms(prec ) = 0.37759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4093
2.4325 1.9191 1.5269 0.7155 0.7155 0.7911 0.7911 0.7651 0.4080 0.4080
0.4720 0.4720 0.6105 0.4261 0.4261 0.4356 0.4234 0.4234 0.3030 0.3030
0.3058 0.2530 0.2530 0.1423 0.1423 0.1253 0.1253 0.0413 0.0413 0.0414
0.0414 0.0361 0.0326 0.0092 0.0092 0.0019 0.0012 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2754.66607886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.92471686
PAW double counting = 6913465.64162145 -6912908.58836314
entropy T*S EENTRO = -0.01887299
eigenvalues EBANDS = -758.22711066
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1240.39182673 eV
energy without entropy = 1240.41069972 energy(sigma->0) = 1240.39811773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2538096E+03 (-0.2866318E+02)
number of electron 135.9999991 magnetization 8.2660199
augmentation part -7.6229588 magnetization 8.1958951
Broyden mixing:
rms(total) = 0.50283E+02 rms(broyden)= 0.50283E+02
rms(prec ) = 0.50379E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4110
2.4238 1.9191 1.4441 0.7065 0.7065 0.9145 0.7967 0.7967 0.4689 0.4689
0.5233 0.5233 0.5409 0.4297 0.4297 0.4487 0.4487 0.4136 0.2908 0.2908
0.3639 0.3158 0.2520 0.1980 0.1980 0.1127 0.0859 0.0859 0.0483 0.0483
0.0410 0.0334 0.0334 0.0362 0.0048 0.0048 0.0025 0.0012 0.0001 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2668.38755169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -182.26727859
PAW double counting = 5822167.12376261 -5821617.62183734
entropy T*S EENTRO = -0.00166486
eigenvalues EBANDS = -825.58912903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 986.58221517 eV
energy without entropy = 986.58388003 energy(sigma->0) = 986.58277013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3241038E+02 (-0.1559415E+02)
number of electron 135.9999989 magnetization 8.9590006
augmentation part -7.7618217 magnetization 10.8095283
Broyden mixing:
rms(total) = 0.48507E+02 rms(broyden)= 0.48507E+02
rms(prec ) = 0.48535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4213
2.4049 1.8056 1.8056 0.7011 0.7011 0.9419 0.7943 0.7943 0.5508 0.5508
0.4801 0.4801 0.4933 0.4933 0.5366 0.4493 0.4493 0.4010 0.4010 0.2845
0.2845 0.3303 0.3303 0.2306 0.2306 0.2459 0.1118 0.0747 0.0747 0.0553
0.0553 0.0445 0.0300 0.0300 0.0346 0.0033 0.0033 0.0034 0.0013 0.0001
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2669.39122932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -178.15815532
PAW double counting = 6432832.15856351 -6432282.96362628
entropy T*S EENTRO = 0.03152347
eigenvalues EBANDS = -796.01039981
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1018.99259033 eV
energy without entropy = 1018.96106686 energy(sigma->0) = 1018.98208251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1740261E+02 (-0.1408168E+02)
number of electron 135.9999991 magnetization 9.5019176
augmentation part -7.7849211 magnetization 12.4097529
Broyden mixing:
rms(total) = 0.43111E+02 rms(broyden)= 0.43111E+02
rms(prec ) = 0.43135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4155
2.3809 1.7747 1.7747 0.8903 0.8903 0.9425 0.6909 0.6909 0.5812 0.5812
0.4384 0.4384 0.5170 0.5170 0.5368 0.3192 0.3192 0.4354 0.4354 0.3671
0.3671 0.3221 0.2644 0.2292 0.2292 0.1453 0.1453 0.1281 0.1184 0.0772
0.0772 0.0535 0.0535 0.0387 0.0369 0.0207 0.0207 0.0154 0.0011 0.0014
0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2695.70506566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -149.73268939
PAW double counting = 6085848.23724564 -6085315.00675586
entropy T*S EENTRO = -0.03249218
eigenvalues EBANDS = -764.69095291
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1036.39520372 eV
energy without entropy = 1036.42769590 energy(sigma->0) = 1036.40603445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4019706E+02 (-0.8233726E+01)
number of electron 135.9999991 magnetization 9.5743493
augmentation part -7.8529117 magnetization 12.3905450
Broyden mixing:
rms(total) = 0.39156E+02 rms(broyden)= 0.39156E+02
rms(prec ) = 0.39200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4251
2.3781 1.6921 1.6921 0.9452 0.8620 0.8620 0.7072 0.7072 0.6487 0.6487
0.5889 0.5889 0.3406 0.3406 0.5219 0.5219 0.5253 0.5253 0.3122 0.3122
0.4009 0.3722 0.3722 0.3286 0.3286 0.2549 0.2227 0.1442 0.1442 0.0715
0.0764 0.0764 0.0395 0.0395 0.0287 0.0354 0.0183 0.0132 0.0132 0.0011
0.0014 0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2718.11379095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -110.39972735
PAW double counting = 5808173.29030329 -5807624.73289579
entropy T*S EENTRO = -0.01439548
eigenvalues EBANDS = -756.76314656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1076.59226124 eV
energy without entropy = 1076.60665672 energy(sigma->0) = 1076.59705973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2129050E+05 (-0.1809828E+05)
number of electron 136.0000009 magnetization 5.2853713
augmentation part -9.9305072 magnetization -1.0009745
Broyden mixing:
rms(total) = 0.10040E+04 rms(broyden)= 0.10040E+04
rms(prec ) = 0.10040E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3733
1.9285 1.9285 1.1014 0.9464 0.6351 0.6351 0.6647 0.6647 0.5913 0.5913
0.5475 0.5475 0.2757 0.2757 0.3920 0.3920 0.4147 0.4147 0.3492 0.2591
0.2591 0.2280 0.2280 0.1087 0.1304 0.1304 0.0601 0.0601 0.0652 0.0234
0.0221 0.0221 0.0179 0.0179 0.0025 0.0012 0.0012 0.0001 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 333.23812638
-Hartree energ DENC = -2758.75803053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -53.19630942
PAW double counting = 5589622.05180786 -5591867.01813984
entropy T*S EENTRO = 0.03836177
eigenvalues EBANDS = -19270.35630099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20213.91269708 eV
energy without entropy = -20213.95105886 energy(sigma->0) = -20213.92548434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
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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 = 10 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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