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 2024.09.01 08:26:46
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 0.876 0.314 0.027- 14 1.58 32 1.82 10 1.96 16 2.34 5 2.43
2 0.884 0.094 0.173-
3 0.162 0.438 0.019- 17 1.85 30 2.37
4 0.440 0.249 0.446- 20 0.53 31 1.41 15 1.60
5 0.891 0.384 0.212- 6 1.04 14 1.71 7 2.12 1 2.43 23 2.54
6 0.864 0.381 0.306- 5 1.04 14 2.16 7 2.36 23 2.43
7 0.107 0.318 0.237- 14 2.04 5 2.12 21 2.22 6 2.36 15 2.41
8 0.255 0.423 0.450- 24 1.93 15 2.56
9 0.017 0.606 0.066-
10 0.846 0.256 0.880- 32 0.39 16 1.12 1 1.96 12 2.38 28 2.51
11 0.018 0.473 0.738- 27 1.36
12 1.000 0.304 0.710- 13 1.29 16 1.61 28 2.15 25 2.37 10 2.38 32 2.64
13 0.887 0.296 0.622- 12 1.29 28 1.64 16 2.55
14 0.863 0.301 0.171- 1 1.58 5 1.71 7 2.04 23 2.14 6 2.16
15 0.365 0.310 0.363- 31 0.40 20 1.59 4 1.60 21 2.19 23 2.30 7 2.41 24 2.46 8 2.56
16 0.980 0.267 0.842- 10 1.12 32 1.47 12 1.61 25 2.05 1 2.34 13 2.55
17 0.391 0.434 0.072- 3 1.85 30 1.95 29 1.98 19 2.02 21 2.22
18 0.423 0.001 0.555-
19 0.618 0.444 0.979- 17 2.02 30 2.41
20 0.373 0.244 0.448- 4 0.53 31 1.53 15 1.59
21 0.377 0.334 0.166- 23 1.93 15 2.19 17 2.22 7 2.22 31 2.28 30 2.51
22 0.351 0.588 0.469-
23 0.605 0.320 0.237- 21 1.93 31 2.05 14 2.14 15 2.30 6 2.43 5 2.54
24 0.505 0.414 0.442- 8 1.93 31 2.36 15 2.46
25 0.207 0.223 0.782- 26 1.01 16 2.05 12 2.37
26 0.335 0.212 0.775- 25 1.01
27 0.880 0.517 0.742- 11 1.36
28 0.724 0.325 0.706- 13 1.64 12 2.15 32 2.47 10 2.51
29 0.382 0.532 0.114- 17 1.98
30 0.384 0.365 0.941- 17 1.95 3 2.37 19 2.41 21 2.51
31 0.415 0.306 0.368- 15 0.40 4 1.41 20 1.53 23 2.05 21 2.28 24 2.36
32 0.804 0.263 0.896- 10 0.39 16 1.47 1 1.82 28 2.47 12 2.64
33 0.146 0.198 0.286-
34 0.497 0.357 0.698-
35 0.217 0.909 0.611-
-----------------------------------------------------------------------------
| |
| 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)
0.876021970 0.313740350 0.026718250
0.884320130 0.094352210 0.172994180
0.161896000 0.437736140 0.019001050
0.440426190 0.249037030 0.445802000
0.890690420 0.383760870 0.211748540
0.863608330 0.381114380 0.305961010
0.107454640 0.318443230 0.236721700
0.254863540 0.423498710 0.449501440
0.017026090 0.606400730 0.065549750
0.846488710 0.255983790 0.880469650
0.017803560 0.473127010 0.738009380
0.999775270 0.303514420 0.710341290
0.887075330 0.295723130 0.622454860
0.863022210 0.300620080 0.170511250
0.364745750 0.309916900 0.362967300
0.979869120 0.267217140 0.842301440
0.391126360 0.433694200 0.071830500
0.423415080 0.001404020 0.555334090
0.617998270 0.444274390 0.979061930
0.373074460 0.243793460 0.447754090
0.377217860 0.333785570 0.166094940
0.350778040 0.588289450 0.468706920
0.605408760 0.319853170 0.236957710
0.505473800 0.413520020 0.442075530
0.207343960 0.223332490 0.781881030
0.335233390 0.212357930 0.775020490
0.880116710 0.517014820 0.741600420
0.724458300 0.324929240 0.706040240
0.381775670 0.531677190 0.114114150
0.383520490 0.365194980 0.941450590
0.415343800 0.306066460 0.368242790
0.804084980 0.262920620 0.896323380
0.145896520 0.198274530 0.285606380
0.497192080 0.357010590 0.698268570
0.217101060 0.908648040 0.611198220
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)
0.87602197 0.31374035 0.02671825
0.88432013 0.09435221 0.17299418
0.16189600 0.43773614 0.01900105
0.44042619 0.24903703 0.44580200
0.89069042 0.38376087 0.21174854
0.86360833 0.38111438 0.30596101
0.10745464 0.31844323 0.23672170
0.25486354 0.42349871 0.44950144
0.01702609 0.60640073 0.06554975
0.84648871 0.25598379 0.88046965
0.01780356 0.47312701 0.73800938
0.99977527 0.30351442 0.71034129
0.88707533 0.29572313 0.62245486
0.86302221 0.30062008 0.17051125
0.36474575 0.30991690 0.36296730
0.97986912 0.26721714 0.84230144
0.39112636 0.43369420 0.07183050
0.42341508 0.00140402 0.55533409
0.61799827 0.44427439 0.97906193
0.37307446 0.24379346 0.44775409
0.37721786 0.33378557 0.16609494
0.35077804 0.58828945 0.46870692
0.60540876 0.31985317 0.23695771
0.50547380 0.41352002 0.44207553
0.20734396 0.22333249 0.78188103
0.33523339 0.21235793 0.77502049
0.88011671 0.51701482 0.74160042
0.72445830 0.32492924 0.70604024
0.38177567 0.53167719 0.11411415
0.38352049 0.36519498 0.94145059
0.41534380 0.30606646 0.36824279
0.80408498 0.26292062 0.89632338
0.14589652 0.19827453 0.28560638
0.49719208 0.35701059 0.69826857
0.21710106 0.90864804 0.61119822
position of ions in cartesian coordinates (Angst):
6.71304396 6.16910788 0.28955262
6.77663359 1.85525694 1.87478291
1.24062524 8.60724949 0.20591932
3.37502994 4.89684002 4.83127218
6.82544976 7.54592836 2.29477398
6.61791699 7.49389017 3.31577902
0.82343565 6.26158108 2.56541461
1.95304479 8.32729748 4.87136398
0.13047263 11.92371819 0.71037968
6.48672763 5.03343486 9.54187852
0.13643046 9.30314371 7.99799953
7.66137787 5.96803439 7.69815325
6.79774696 5.81483348 6.74570516
6.61342550 5.91112270 1.84787475
2.79508316 6.09392700 3.93357100
7.50883505 5.25431735 9.12823970
2.99724041 8.52777242 0.77844580
3.24467210 0.02760739 6.01829992
4.73578254 8.73581176 10.61034869
2.85890689 4.79373518 4.85242749
2.89065818 6.56325904 1.80001405
2.68804720 11.56759428 5.07949876
4.63930787 6.28930487 2.56797231
3.87349628 8.13108551 4.79088746
1.58889750 4.39140908 8.47344801
2.56892699 4.17561521 8.39909856
6.74442236 10.16611411 8.03691657
5.55159640 6.38911614 7.65154165
2.92558514 10.45442175 1.23668471
2.93895587 7.18086541 10.20274482
3.18282107 6.01821541 3.99074286
6.16178361 5.16983444 9.71368951
1.11801962 3.89869191 3.09519060
3.81003263 7.01993493 7.56731804
1.66366713 17.86683728 6.62371402
--------------------------------------------------------------------------------------------------------
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 186672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1051 (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 : 1424
total energy-change (2. order) : 0.2178019E+04 (-0.4018843E+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 = 9902.70920435
-Hartree energ DENC = -11527.18801549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.64636747
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00904915
eigenvalues EBANDS = -263.10326258
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2178.01889996 eV
energy without entropy = 2178.02794911 energy(sigma->0) = 2178.02191634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9478512E+03 (-0.9009449E+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 = 9902.70920435
-Hartree energ DENC = -11527.18801549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.64636747
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00138526
eigenvalues EBANDS = -1210.96493920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1230.16765775 eV
energy without entropy = 1230.16627249 energy(sigma->0) = 1230.16719600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.2752503E+03 (-0.2660334E+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 = 9902.70920435
-Hartree energ DENC = -11527.18801549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.64636747
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00958330
eigenvalues EBANDS = -1486.20422563
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.91740276 eV
energy without entropy = 954.92698606 energy(sigma->0) = 954.92059720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2852109E+02 (-0.2765324E+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 = 9902.70920435
-Hartree energ DENC = -11527.18801549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.64636747
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.05805020
eigenvalues EBANDS = -1514.67684929
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 926.39631221 eV
energy without entropy = 926.45436240 energy(sigma->0) = 926.41566227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1726431E+01 (-0.1683634E+01)
number of electron 136.0000029 magnetization 0.0883617
augmentation part -9.0079865 magnetization 0.1095455
Broyden mixing:
rms(total) = 0.19766E+03 rms(broyden)= 0.19766E+03
rms(prec ) = 0.19773E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -11527.18801549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.64636747
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.05454345
eigenvalues EBANDS = -1516.40678713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 924.66988111 eV
energy without entropy = 924.72442456 energy(sigma->0) = 924.68806226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.1185461E+03 (-0.1389124E+03)
number of electron 135.9999988 magnetization 0.0965508
augmentation part -8.2326321 magnetization -0.0536475
Broyden mixing:
rms(total) = 0.26223E+02 rms(broyden)= 0.26223E+02
rms(prec ) = 0.26754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
1.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12195.12250651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.30112331
PAW double counting = 3819488.83203749 -3818937.97563334
entropy T*S EENTRO = 0.01060464
eigenvalues EBANDS = -734.02436890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1043.21600212 eV
energy without entropy = 1043.20539748 energy(sigma->0) = 1043.21246724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.3126894E+02 (-0.1616564E+03)
number of electron 136.0000026 magnetization 0.0606362
augmentation part -7.1274229 magnetization 0.3119809
Broyden mixing:
rms(total) = 0.38563E+02 rms(broyden)= 0.38563E+02
rms(prec ) = 0.39024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
1.3578 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -11838.19815222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.44452906
PAW double counting = 3730073.92988971 -3729523.73843988
entropy T*S EENTRO = 0.02092804
eigenvalues EBANDS = -1118.41962883
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1011.94705981 eV
energy without entropy = 1011.92613177 energy(sigma->0) = 1011.94008379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.9070273E+02 (-0.8575632E+02)
number of electron 136.0000038 magnetization 0.0700509
augmentation part -7.0511039 magnetization -0.2733556
Broyden mixing:
rms(total) = 0.21661E+02 rms(broyden)= 0.21661E+02
rms(prec ) = 0.21752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
1.3902 0.5575 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -11922.67420248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.17164330
PAW double counting = 4901462.58423412 -4900914.10836319
entropy T*S EENTRO = 0.00834875
eigenvalues EBANDS = -946.78557581
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1102.64979012 eV
energy without entropy = 1102.64144137 energy(sigma->0) = 1102.64700720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.5700438E+01 (-0.1815622E+02)
number of electron 136.0000034 magnetization 0.0399981
augmentation part -7.4767481 magnetization 0.1081574
Broyden mixing:
rms(total) = 0.15180E+02 rms(broyden)= 0.15180E+02
rms(prec ) = 0.15260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
1.4677 0.6349 0.3388 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -11956.97817199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.29611672
PAW double counting = 5005725.20634261 -5005177.17603364
entropy T*S EENTRO = -0.00330993
eigenvalues EBANDS = -918.60035038
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1096.94935199 eV
energy without entropy = 1096.95266192 energy(sigma->0) = 1096.95045530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2082539E+01 (-0.4092714E+01)
number of electron 136.0000029 magnetization -0.0857711
augmentation part -7.6296968 magnetization 0.1103731
Broyden mixing:
rms(total) = 0.17006E+02 rms(broyden)= 0.17006E+02
rms(prec ) = 0.17133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8554
1.8527 0.7286 0.7286 0.5629 0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -11964.80887320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.73657216
PAW double counting = 5070288.49453221 -5069741.06844104
entropy T*S EENTRO = -0.03604162
eigenvalues EBANDS = -909.60970525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1099.03189100 eV
energy without entropy = 1099.06793262 energy(sigma->0) = 1099.04390487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.6010789E+01 (-0.2002653E+02)
number of electron 136.0000029 magnetization -0.1085834
augmentation part -7.6463923 magnetization 0.1964532
Broyden mixing:
rms(total) = 0.15507E+02 rms(broyden)= 0.15507E+02
rms(prec ) = 0.15610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
1.8777 0.7504 0.7504 0.5566 0.4033 0.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -11984.89182818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.34102873
PAW double counting = 5638647.27108378 -5638100.88783248
entropy T*S EENTRO = -0.04770470
eigenvalues EBANDS = -895.87857985
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1093.02110188 eV
energy without entropy = 1093.06880659 energy(sigma->0) = 1093.03700345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3567869E+01 (-0.3670309E+01)
number of electron 136.0000029 magnetization -0.1402665
augmentation part -7.6248184 magnetization 0.3112672
Broyden mixing:
rms(total) = 0.23492E+02 rms(broyden)= 0.23492E+02
rms(prec ) = 0.23575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
2.2951 0.7091 0.7091 0.6701 0.4098 0.4098 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -11995.72122752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.05228938
PAW double counting = 5741574.79992504 -5741028.56576422
entropy T*S EENTRO = -0.00607213
eigenvalues EBANDS = -888.79833099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1089.45323286 eV
energy without entropy = 1089.45930499 energy(sigma->0) = 1089.45525690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3430578E+01 (-0.5963797E+01)
number of electron 135.9999997 magnetization -0.1459679
augmentation part -8.4717617 magnetization 0.1925916
Broyden mixing:
rms(total) = 0.19464E+02 rms(broyden)= 0.19463E+02
rms(prec ) = 0.19672E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
2.4221 0.7921 0.7253 0.7253 0.4430 0.4430 0.3275 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12104.06651391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.66589371
PAW double counting = 6042423.93381421 -6041878.62940490
entropy T*S EENTRO = 0.02893813
eigenvalues EBANDS = -785.37527725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1086.02265461 eV
energy without entropy = 1085.99371648 energy(sigma->0) = 1086.01300857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4601803E+01 (-0.1074240E+02)
number of electron 136.0000031 magnetization -0.0984690
augmentation part -7.5155423 magnetization -0.6214000
Broyden mixing:
rms(total) = 0.19449E+02 rms(broyden)= 0.19449E+02
rms(prec ) = 0.19516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
3.1356 0.9417 0.9417 0.5102 0.5102 0.4626 0.3874 0.3874 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -11983.54347298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.12364532
PAW double counting = 5933563.67527885 -5933018.05968215
entropy T*S EENTRO = -0.05160174
eigenvalues EBANDS = -900.06941139
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1090.62445731 eV
energy without entropy = 1090.67605905 energy(sigma->0) = 1090.64165789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1915792E+02 (-0.7703969E+01)
number of electron 136.0000029 magnetization -0.1348903
augmentation part -7.4835610 magnetization 0.0633791
Broyden mixing:
rms(total) = 0.14183E+02 rms(broyden)= 0.14183E+02
rms(prec ) = 0.14240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8558
3.0941 1.1331 1.1331 0.7159 0.5385 0.5385 0.4143 0.4143 0.3516 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12070.78046437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.62902013
PAW double counting = 6116815.30515558 -6116270.29640805
entropy T*S EENTRO = -0.02437756
eigenvalues EBANDS = -801.58949837
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1109.78237915 eV
energy without entropy = 1109.80675670 energy(sigma->0) = 1109.79050500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4501426E+01 (-0.6219095E+01)
number of electron 136.0000017 magnetization -0.1308885
augmentation part -8.0715667 magnetization -0.0423877
Broyden mixing:
rms(total) = 0.13132E+02 rms(broyden)= 0.13132E+02
rms(prec ) = 0.13252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
3.0135 1.1686 1.1686 0.7046 0.5497 0.5497 0.2247 0.4185 0.4185 0.3375
0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12078.13184560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.16347731
PAW double counting = 6043941.81153504 -6043396.72554413
entropy T*S EENTRO = 0.02549684
eigenvalues EBANDS = -793.32935129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1114.28380559 eV
energy without entropy = 1114.25830875 energy(sigma->0) = 1114.27530664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4617170E+01 (-0.6198659E+00)
number of electron 136.0000018 magnetization -0.1340524
augmentation part -7.9196801 magnetization 0.4594787
Broyden mixing:
rms(total) = 0.12877E+02 rms(broyden)= 0.12877E+02
rms(prec ) = 0.12944E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
3.0153 1.1679 1.1679 0.7049 0.5497 0.5497 0.2247 0.4187 0.4187 0.3367
0.1996 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12076.47624375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.55992044
PAW double counting = 6014099.25479950 -6013554.10457251
entropy T*S EENTRO = -0.05155720
eigenvalues EBANDS = -790.95852180
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1118.90097584 eV
energy without entropy = 1118.95253304 energy(sigma->0) = 1118.91816157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1043187E+00 (-0.4620930E-01)
number of electron 136.0000018 magnetization -0.1320181
augmentation part -7.9220379 magnetization 0.5160684
Broyden mixing:
rms(total) = 0.11878E+02 rms(broyden)= 0.11878E+02
rms(prec ) = 0.11953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
3.0433 1.1700 1.1700 0.7041 0.5510 0.5510 0.2247 0.4189 0.4189 0.3376
0.1859 0.0918 0.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12076.57029750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.65032122
PAW double counting = 6012952.75349127 -6012407.60077185
entropy T*S EENTRO = -0.05111949
eigenvalues EBANDS = -790.88131610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1118.79665716 eV
energy without entropy = 1118.84777665 energy(sigma->0) = 1118.81369699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.3297562E-01 (-0.5859006E-02)
number of electron 136.0000018 magnetization -0.1388619
augmentation part -7.9266744 magnetization 0.4261612
Broyden mixing:
rms(total) = 0.11725E+02 rms(broyden)= 0.11725E+02
rms(prec ) = 0.11805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
3.0813 1.1714 1.1714 0.6943 0.5520 0.5520 0.4188 0.4188 0.3371 0.2222
0.2222 0.1864 0.1533 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12077.61781383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.45825379
PAW double counting = 6015678.10235233 -6015132.95462142
entropy T*S EENTRO = -0.04811915
eigenvalues EBANDS = -789.99090341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1118.82963278 eV
energy without entropy = 1118.87775193 energy(sigma->0) = 1118.84567249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7166521E-01 (-0.1464376E-02)
number of electron 136.0000018 magnetization -0.0876168
augmentation part -7.9224260 magnetization 0.6050082
Broyden mixing:
rms(total) = 0.11709E+02 rms(broyden)= 0.11709E+02
rms(prec ) = 0.11790E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
3.0775 1.1712 1.1712 0.6951 0.5516 0.5516 0.4186 0.4186 0.3375 0.2252
0.2443 0.1890 0.1502 0.1502 0.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12077.11314902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.56894107
PAW double counting = 6011152.26884726 -6010607.11711822
entropy T*S EENTRO = -0.04229552
eigenvalues EBANDS = -790.46636790
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1118.75796757 eV
energy without entropy = 1118.80026309 energy(sigma->0) = 1118.77206608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4856710E+00 (-0.4644319E-01)
number of electron 136.0000018 magnetization -0.1802396
augmentation part -7.8903218 magnetization -0.5583955
Broyden mixing:
rms(total) = 0.11729E+02 rms(broyden)= 0.11729E+02
rms(prec ) = 0.11813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
3.0848 1.1700 1.1700 0.6969 0.5500 0.5500 0.4169 0.4169 0.2248 0.2913
0.2913 0.3397 0.2703 0.2703 0.2339 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12075.91363516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.77967722
PAW double counting = 6008784.76457730 -6008239.60212647
entropy T*S EENTRO = -0.03737981
eigenvalues EBANDS = -791.95645412
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1118.27229657 eV
energy without entropy = 1118.30967638 energy(sigma->0) = 1118.28475650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5778628E+00 (-0.2132423E+00)
number of electron 136.0000020 magnetization -0.0421271
augmentation part -7.8300304 magnetization 1.1435305
Broyden mixing:
rms(total) = 0.11877E+02 rms(broyden)= 0.11877E+02
rms(prec ) = 0.11962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6535
3.0671 1.1684 1.1684 0.4832 0.4832 0.6939 0.5564 0.5564 0.3676 0.2248
0.3703 0.3703 0.4094 0.4094 0.3453 0.2835 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12075.00951660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.88158717
PAW double counting = 6009199.93115606 -6008654.75099439
entropy T*S EENTRO = 0.00603833
eigenvalues EBANDS = -793.39765445
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1117.69443381 eV
energy without entropy = 1117.68839548 energy(sigma->0) = 1117.69242103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1039883E+01 (-0.5803339E+00)
number of electron 136.0000021 magnetization 0.1325309
augmentation part -7.7758190 magnetization -0.4185361
Broyden mixing:
rms(total) = 0.12080E+02 rms(broyden)= 0.12080E+02
rms(prec ) = 0.12163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
2.9546 1.1918 1.1918 0.8083 0.8083 0.6720 0.5790 0.5790 0.3903 0.2248
0.4690 0.4690 0.4192 0.4192 0.3330 0.3242 0.3242 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12076.00404839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.52203621
PAW double counting = 5964068.79871757 -5963523.56972454
entropy T*S EENTRO = 0.00886812
eigenvalues EBANDS = -790.77445139
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1118.73431720 eV
energy without entropy = 1118.72544908 energy(sigma->0) = 1118.73136116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1149045E+02 (-0.9067376E+01)
number of electron 136.0000019 magnetization 0.2047433
augmentation part -7.8449267 magnetization 0.3186661
Broyden mixing:
rms(total) = 0.12833E+02 rms(broyden)= 0.12833E+02
rms(prec ) = 0.12872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6934
2.8985 1.0698 1.0698 1.1707 1.1707 0.5746 0.5746 0.3965 0.2248 0.6564
0.5081 0.5081 0.4275 0.4275 0.3533 0.3533 0.3404 0.2978 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12064.06609828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.43106595
PAW double counting = 5845620.28944778 -5845074.98555137
entropy T*S EENTRO = 0.02911534
eigenvalues EBANDS = -794.40807266
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1130.22476690 eV
energy without entropy = 1130.19565156 energy(sigma->0) = 1130.21506179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3068029E+01 (-0.5917320E+00)
number of electron 136.0000018 magnetization 0.2046895
augmentation part -7.9171033 magnetization -0.2925734
Broyden mixing:
rms(total) = 0.12656E+02 rms(broyden)= 0.12656E+02
rms(prec ) = 0.12679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6617
2.9002 1.0839 1.0839 1.1704 1.1704 0.5673 0.5673 0.3970 0.2248 0.6562
0.5094 0.5094 0.4259 0.4259 0.3501 0.3501 0.3392 0.2933 0.1516 0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12058.12324784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.43097151
PAW double counting = 5832388.91898383 -5831843.62339476
entropy T*S EENTRO = -0.00342669
eigenvalues EBANDS = -799.24213937
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1133.29279570 eV
energy without entropy = 1133.29622239 energy(sigma->0) = 1133.29393793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2091127E-01 (-0.2531115E-01)
number of electron 136.0000017 magnetization 0.1605924
augmentation part -7.9184610 magnetization -0.3363952
Broyden mixing:
rms(total) = 0.12275E+02 rms(broyden)= 0.12275E+02
rms(prec ) = 0.12299E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
3.0070 1.1735 1.1735 1.0514 1.0514 0.6393 0.5576 0.5576 0.5056 0.5056
0.3966 0.2248 0.4218 0.4218 0.3311 0.3056 0.3056 0.2435 0.2078 0.1519
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12058.12384907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.42732387
PAW double counting = 5832397.50671953 -5831852.21113830
entropy T*S EENTRO = -0.00323311
eigenvalues EBANDS = -799.26628277
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1133.27188443 eV
energy without entropy = 1133.27511755 energy(sigma->0) = 1133.27296214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2516456E+01 (-0.1490853E+00)
number of electron 136.0000017 magnetization 0.1567327
augmentation part -7.9663628 magnetization 0.2929528
Broyden mixing:
rms(total) = 0.11844E+02 rms(broyden)= 0.11844E+02
rms(prec ) = 0.11880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
3.0091 1.1736 1.1736 1.0530 1.0530 0.6392 0.5566 0.5566 0.5060 0.5060
0.3966 0.2248 0.4218 0.4218 0.3312 0.3031 0.3031 0.2292 0.2292 0.1519
0.0062 0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12061.82864810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.98683673
PAW double counting = 5861311.57944192 -5860766.31314976
entropy T*S EENTRO = 0.01880825
eigenvalues EBANDS = -796.51117893
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1130.75542869 eV
energy without entropy = 1130.73662044 energy(sigma->0) = 1130.74915928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1236300E+00 (-0.5132763E-02)
number of electron 136.0000017 magnetization 0.1976329
augmentation part -7.9688398 magnetization 0.3456904
Broyden mixing:
rms(total) = 0.11886E+02 rms(broyden)= 0.11886E+02
rms(prec ) = 0.11922E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
2.9534 1.1255 1.1255 1.1708 1.1708 0.3970 0.6662 0.2248 0.5549 0.5549
0.4911 0.4911 0.4227 0.4227 0.4185 0.4185 0.3375 0.3375 0.3448 0.3151
0.1516 0.0058 0.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12062.13036756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.05482883
PAW double counting = 5865732.82221619 -5865187.55741010
entropy T*S EENTRO = 0.01999787
eigenvalues EBANDS = -796.26480094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1130.63179867 eV
energy without entropy = 1130.61180081 energy(sigma->0) = 1130.62513272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.6684281E+01 (-0.3226841E+00)
number of electron 136.0000018 magnetization 0.4409893
augmentation part -7.8554683 magnetization 0.0231834
Broyden mixing:
rms(total) = 0.11567E+02 rms(broyden)= 0.11567E+02
rms(prec ) = 0.11588E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
2.8518 1.2795 1.2795 1.1349 1.1349 0.7654 0.7190 0.7190 0.5958 0.5958
0.3970 0.2248 0.5218 0.5218 0.4747 0.4747 0.3834 0.3834 0.3334 0.3129
0.3129 0.1516 0.0936 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12062.28331399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.87575712
PAW double counting = 5864196.26663063 -5863650.92914578
entropy T*S EENTRO = -0.00915248
eigenvalues EBANDS = -793.65017341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1137.31607989 eV
energy without entropy = 1137.32523237 energy(sigma->0) = 1137.31913072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.8410245E+01 (-0.3664415E+01)
number of electron 136.0000014 magnetization 0.4560083
augmentation part -8.0558085 magnetization 0.2894753
Broyden mixing:
rms(total) = 0.10113E+02 rms(broyden)= 0.10113E+02
rms(prec ) = 0.10244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
2.7585 1.1173 1.1173 1.1360 1.1360 0.8889 0.8889 0.5968 0.5968 0.3970
0.7350 0.2248 0.5249 0.5249 0.4766 0.4766 0.3735 0.3735 0.3099 0.3099
0.3053 0.3053 0.1516 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12064.25547407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.52667378
PAW double counting = 5826935.24198709 -5826389.69204476
entropy T*S EENTRO = -0.02197059
eigenvalues EBANDS = -793.81649103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1145.72632490 eV
energy without entropy = 1145.74829549 energy(sigma->0) = 1145.73364843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1772119E+01 (-0.1830412E+00)
number of electron 136.0000015 magnetization 0.4610741
augmentation part -8.0429107 magnetization 0.2585619
Broyden mixing:
rms(total) = 0.84684E+01 rms(broyden)= 0.84684E+01
rms(prec ) = 0.85877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6255
2.6126 1.0624 1.0624 1.0665 1.0665 1.0772 1.0772 0.7932 0.5873 0.5873
0.3970 0.2248 0.5258 0.5258 0.4565 0.4565 0.3590 0.3590 0.3744 0.3744
0.3386 0.3142 0.3142 0.1516 0.0058 0.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12063.16732723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.39750252
PAW double counting = 5790905.01922456 -5790359.46781679
entropy T*S EENTRO = -0.04365128
eigenvalues EBANDS = -793.78571319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1143.95420559 eV
energy without entropy = 1143.99785686 energy(sigma->0) = 1143.96875601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3096251E+01 (-0.2971749E+00)
number of electron 136.0000017 magnetization 0.5211542
augmentation part -8.0151668 magnetization 0.0158712
Broyden mixing:
rms(total) = 0.82835E+01 rms(broyden)= 0.82835E+01
rms(prec ) = 0.83525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
2.3940 1.3749 1.2775 1.2775 1.0365 1.0365 0.9271 0.3970 0.7441 0.2248
0.5540 0.5540 0.5258 0.5258 0.4647 0.4647 0.4426 0.4426 0.3842 0.3842
0.3415 0.3415 0.3169 0.3169 0.1516 0.0935 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12061.41643794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.82676091
PAW double counting = 5749662.17332692 -5749116.59887005
entropy T*S EENTRO = -0.06378041
eigenvalues EBANDS = -794.20651497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1140.85795469 eV
energy without entropy = 1140.92173510 energy(sigma->0) = 1140.87921483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3561752E+01 (-0.9169218E+00)
number of electron 136.0000016 magnetization 0.5378664
augmentation part -7.9599387 magnetization -0.6282099
Broyden mixing:
rms(total) = 0.79467E+01 rms(broyden)= 0.79467E+01
rms(prec ) = 0.79915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.3944 1.4540 1.4540 1.3723 1.0826 1.0826 0.9952 0.3970 0.6952 0.2248
0.5409 0.5409 0.5376 0.5376 0.5145 0.5145 0.4234 0.4234 0.3625 0.3625
0.3568 0.3568 0.3429 0.3123 0.3123 0.1516 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12068.00776002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.25371076
PAW double counting = 5705602.57733694 -5705056.96458575
entropy T*S EENTRO = 0.02384178
eigenvalues EBANDS = -788.87591189
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1137.29620234 eV
energy without entropy = 1137.27236056 energy(sigma->0) = 1137.28825508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.8836007E+01 (-0.1475280E+01)
number of electron 136.0000019 magnetization 0.6928010
augmentation part -7.9309056 magnetization -1.0502299
Broyden mixing:
rms(total) = 0.80135E+01 rms(broyden)= 0.80135E+01
rms(prec ) = 0.80344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
2.3305 1.5352 1.5352 1.5295 1.1014 1.1014 0.9351 0.6930 0.3970 0.5966
0.5966 0.5372 0.5372 0.2248 0.5153 0.5153 0.4367 0.4367 0.4200 0.4200
0.3484 0.3484 0.3395 0.3241 0.3241 0.1516 0.2413 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12069.50783617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.21518388
PAW double counting = 5723239.85894380 -5722694.23961863
entropy T*S EENTRO = 0.02506522
eigenvalues EBANDS = -789.25816739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1128.46019499 eV
energy without entropy = 1128.43512977 energy(sigma->0) = 1128.45183992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.5365195E+00 (-0.4501218E+00)
number of electron 136.0000019 magnetization 0.7786690
augmentation part -7.9430932 magnetization -1.7725053
Broyden mixing:
rms(total) = 0.76716E+01 rms(broyden)= 0.76716E+01
rms(prec ) = 0.77092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
2.3391 1.5870 1.5870 1.5387 1.1464 1.1464 0.9380 0.3970 0.6841 0.6210
0.6210 0.5396 0.5396 0.2248 0.4933 0.4933 0.4810 0.4810 0.4279 0.4279
0.3557 0.3557 0.3467 0.2981 0.2981 0.2674 0.2674 0.1516 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12072.79422284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.82182468
PAW double counting = 5746324.07932006 -5745778.47359025
entropy T*S EENTRO = 0.02314553
eigenvalues EBANDS = -785.81310541
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1128.99671445 eV
energy without entropy = 1128.97356893 energy(sigma->0) = 1128.98899928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2581988E+01 (-0.4854881E+00)
number of electron 136.0000019 magnetization 1.0704967
augmentation part -7.9463727 magnetization -1.4333380
Broyden mixing:
rms(total) = 0.75887E+01 rms(broyden)= 0.75887E+01
rms(prec ) = 0.76267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
2.4837 1.8749 1.8749 1.1696 1.1696 1.3732 0.8966 0.7447 0.7447 0.3970
0.5755 0.5755 0.2248 0.5286 0.5286 0.5196 0.5196 0.5983 0.4673 0.4673
0.3919 0.3919 0.3946 0.3946 0.3160 0.3160 0.3151 0.2679 0.1516 0.0058
0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12077.53085551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.42215324
PAW double counting = 5762481.43394757 -5761935.85839885
entropy T*S EENTRO = 0.01241626
eigenvalues EBANDS = -781.01722225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1126.41472602 eV
energy without entropy = 1126.40230976 energy(sigma->0) = 1126.41058727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.6899740E+01 (-0.2816079E+01)
number of electron 136.0000020 magnetization 1.1618013
augmentation part -7.9013286 magnetization -0.9805540
Broyden mixing:
rms(total) = 0.71255E+01 rms(broyden)= 0.71255E+01
rms(prec ) = 0.71596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6740
2.6248 1.9632 1.9632 1.1701 1.1701 1.2718 0.7962 0.7962 0.8468 0.3970
0.5673 0.5673 0.7205 0.2248 0.5587 0.5587 0.5057 0.5057 0.4861 0.4861
0.4243 0.4243 0.3715 0.3715 0.3633 0.3005 0.3005 0.3041 0.2782 0.1516
0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12084.74339789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.41966454
PAW double counting = 5800823.42228236 -5800277.82231798
entropy T*S EENTRO = -0.01055624
eigenvalues EBANDS = -771.90887189
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1133.31446586 eV
energy without entropy = 1133.32502210 energy(sigma->0) = 1133.31798461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2642144E+01 (-0.2724249E+00)
number of electron 136.0000021 magnetization 1.1949277
augmentation part -7.8486614 magnetization -0.7766689
Broyden mixing:
rms(total) = 0.67124E+01 rms(broyden)= 0.67124E+01
rms(prec ) = 0.67449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
2.6010 1.9536 1.9536 1.1787 1.1787 1.2315 0.8165 0.8165 0.8691 0.3970
0.5654 0.5654 0.7220 0.2248 0.5609 0.5609 0.5066 0.5066 0.4800 0.4800
0.4218 0.4218 0.3651 0.3651 0.3555 0.2966 0.2966 0.3028 0.2879 0.1516
0.2530 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12087.07235212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.57942432
PAW double counting = 5816772.14963070 -5816226.54624213
entropy T*S EENTRO = -0.02034469
eigenvalues EBANDS = -768.77164918
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1135.95661030 eV
energy without entropy = 1135.97695499 energy(sigma->0) = 1135.96339187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6626620E+00 (-0.8917170E-01)
number of electron 136.0000021 magnetization 1.1746153
augmentation part -7.8300965 magnetization -0.6683829
Broyden mixing:
rms(total) = 0.67032E+01 rms(broyden)= 0.67032E+01
rms(prec ) = 0.67354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
2.5857 1.9658 1.9658 1.1742 1.1742 1.2612 0.8106 0.8106 0.8232 0.7612
0.5665 0.5665 0.3970 0.2248 0.5690 0.5690 0.5060 0.5060 0.4968 0.4968
0.3516 0.4296 0.4296 0.3730 0.3730 0.3584 0.3584 0.3094 0.3094 0.3061
0.2746 0.1516 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12086.48310291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.19130589
PAW double counting = 5820314.35717431 -5819768.75363518
entropy T*S EENTRO = -0.01777948
eigenvalues EBANDS = -769.08907061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1136.61927228 eV
energy without entropy = 1136.63705177 energy(sigma->0) = 1136.62519878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.6050087E+00 (-0.1414457E-01)
number of electron 136.0000022 magnetization 1.2006122
augmentation part -7.8302160 magnetization -0.7497641
Broyden mixing:
rms(total) = 0.67237E+01 rms(broyden)= 0.67237E+01
rms(prec ) = 0.67565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
2.6009 1.9692 1.9692 1.1723 1.1723 1.2355 0.8068 0.8068 0.8002 0.8002
0.3970 0.5667 0.5667 0.2248 0.4133 0.4133 0.5693 0.5693 0.5044 0.5044
0.5005 0.5005 0.4368 0.4368 0.3771 0.3771 0.3795 0.3795 0.3081 0.3081
0.3073 0.2744 0.1516 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12086.79818661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.59966522
PAW double counting = 5820260.21210054 -5819714.60957634
entropy T*S EENTRO = -0.01854168
eigenvalues EBANDS = -768.96885919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1136.01426354 eV
energy without entropy = 1136.03280522 energy(sigma->0) = 1136.02044410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5859450E+00 (-0.3879910E-01)
number of electron 136.0000022 magnetization 1.2004540
augmentation part -7.8290672 magnetization -0.5715668
Broyden mixing:
rms(total) = 0.67604E+01 rms(broyden)= 0.67604E+01
rms(prec ) = 0.67926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
2.5946 1.9794 1.9794 1.1712 1.1712 1.2163 0.8186 0.8186 0.8067 0.8067
0.3970 0.4651 0.5650 0.5650 0.2248 0.5657 0.5657 0.5026 0.5026 0.4963
0.4963 0.4005 0.4005 0.4371 0.4371 0.3771 0.3771 0.3833 0.3833 0.3077
0.3077 0.3073 0.2744 0.1516 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12086.37014023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.25146612
PAW double counting = 5818751.90154780 -5818206.29661727
entropy T*S EENTRO = -0.01341591
eigenvalues EBANDS = -769.16669177
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1136.60020855 eV
energy without entropy = 1136.61362446 energy(sigma->0) = 1136.60468052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1621742E+00 (-0.1463892E-01)
number of electron 136.0000022 magnetization 1.2773642
augmentation part -7.8278668 magnetization -0.5983196
Broyden mixing:
rms(total) = 0.67661E+01 rms(broyden)= 0.67661E+01
rms(prec ) = 0.67987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
2.6143 1.9907 1.9907 1.1779 1.1779 1.1982 0.7670 0.8363 0.8363 0.8097
0.8097 0.3970 0.6382 0.6382 0.5677 0.5677 0.2248 0.5677 0.5677 0.5057
0.5057 0.5073 0.5073 0.4384 0.4384 0.3801 0.3801 0.3737 0.3737 0.3085
0.3085 0.3409 0.3053 0.2754 0.1516 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12086.42173628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.32483877
PAW double counting = 5820245.38178620 -5819699.77684651
entropy T*S EENTRO = -0.01589667
eigenvalues EBANDS = -769.20142563
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1136.43803439 eV
energy without entropy = 1136.45393106 energy(sigma->0) = 1136.44333328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1148445E+01 (-0.4007955E-01)
number of electron 136.0000021 magnetization 1.2970189
augmentation part -7.8302797 magnetization -0.7121680
Broyden mixing:
rms(total) = 0.67844E+01 rms(broyden)= 0.67844E+01
rms(prec ) = 0.68155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
2.6117 1.9883 1.9883 1.1804 1.1804 1.2012 0.7976 0.8373 0.8373 0.8092
0.8092 0.6737 0.6737 0.3970 0.5684 0.5684 0.2248 0.5693 0.5693 0.5060
0.5060 0.5069 0.5069 0.4397 0.4397 0.3797 0.3797 0.3735 0.3735 0.3095
0.3095 0.3091 0.2765 0.2765 0.1516 0.0058 0.0935 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12086.71141847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.47558798
PAW double counting = 5821928.22045244 -5821382.61324968
entropy T*S EENTRO = -0.01439630
eigenvalues EBANDS = -768.61631238
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1137.58647967 eV
energy without entropy = 1137.60087597 energy(sigma->0) = 1137.59127843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1106945E+00 (-0.6577549E-02)
number of electron 136.0000021 magnetization 1.4623711
augmentation part -7.8312722 magnetization -0.6408790
Broyden mixing:
rms(total) = 0.68271E+01 rms(broyden)= 0.68271E+01
rms(prec ) = 0.68577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6724
2.5448 2.0408 2.0408 1.1929 1.1929 1.1715 0.9655 0.9655 0.7183 0.7916
0.7916 0.8088 0.8088 0.3970 0.5661 0.5661 0.2248 0.5563 0.5563 0.5418
0.5418 0.5027 0.5027 0.5016 0.5016 0.4353 0.4353 0.3793 0.3793 0.3938
0.3938 0.3660 0.3076 0.3076 0.3062 0.2751 0.1516 0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12086.50908279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.38909800
PAW double counting = 5820622.97444960 -5820077.36724863
entropy T*S EENTRO = -0.01049729
eigenvalues EBANDS = -768.79834076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1137.69717417 eV
energy without entropy = 1137.70767146 energy(sigma->0) = 1137.70067326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.3064438E+01 (-0.4004198E+00)
number of electron 136.0000021 magnetization 1.5268439
augmentation part -7.7225447 magnetization -1.6504177
Broyden mixing:
rms(total) = 0.70840E+01 rms(broyden)= 0.70840E+01
rms(prec ) = 0.71041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
2.5599 2.0664 2.0664 1.1989 1.1989 1.0473 1.0473 1.1551 0.7077 0.8061
0.8061 0.7998 0.7998 0.3970 0.5659 0.5659 0.2248 0.5577 0.5577 0.5496
0.5496 0.5065 0.5065 0.5020 0.5020 0.4350 0.4350 0.3797 0.3797 0.3884
0.3884 0.3605 0.3077 0.3077 0.3067 0.2750 0.1516 0.0058 0.0935 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12086.44941072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.83134250
PAW double counting = 5805226.40065166 -5804680.78424145
entropy T*S EENTRO = -0.00283485
eigenvalues EBANDS = -768.36820201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1140.76161218 eV
energy without entropy = 1140.76444703 energy(sigma->0) = 1140.76255713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4118043E+00 (-0.1024436E-01)
number of electron 136.0000021 magnetization 1.6035169
augmentation part -7.7210838 magnetization -1.5708904
Broyden mixing:
rms(total) = 0.71427E+01 rms(broyden)= 0.71427E+01
rms(prec ) = 0.71633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
2.6508 2.0444 2.0444 1.1845 1.1845 1.1587 1.1587 1.1198 0.7081 0.8155
0.8155 0.8034 0.8034 0.3970 0.5657 0.5657 0.2248 0.5517 0.5517 0.5509
0.5509 0.5060 0.5060 0.5096 0.5096 0.4363 0.4363 0.3790 0.3790 0.3974
0.3974 0.3673 0.3076 0.3076 0.3063 0.2751 0.1516 0.3027 0.3027 0.0058
0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12087.35102768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.42536113
PAW double counting = 5801877.75410990 -5801332.13909538
entropy T*S EENTRO = -0.00480057
eigenvalues EBANDS = -767.45740066
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.17341652 eV
energy without entropy = 1141.17821709 energy(sigma->0) = 1141.17501671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.2710312E+00 (-0.3463505E+00)
number of electron 136.0000021 magnetization 1.5109272
augmentation part -7.7264899 magnetization -1.8387595
Broyden mixing:
rms(total) = 0.72166E+01 rms(broyden)= 0.72166E+01
rms(prec ) = 0.72372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.6208 2.0816 2.0816 1.2318 1.2318 1.0754 1.0754 1.1798 0.6558 0.6558
0.7863 0.7863 0.7913 0.7913 0.3970 0.5662 0.5662 0.2248 0.5306 0.5306
0.5500 0.5500 0.5172 0.5172 0.5027 0.5027 0.4202 0.4202 0.4376 0.4376
0.3786 0.3786 0.3991 0.3991 0.3730 0.3075 0.3075 0.3062 0.2751 0.1516
0.0058 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12089.03476244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.79184065
PAW double counting = 5796541.71844148 -5795995.18302250
entropy T*S EENTRO = 0.00085320
eigenvalues EBANDS = -766.06221346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.44444767 eV
energy without entropy = 1141.44359448 energy(sigma->0) = 1141.44416327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.7537280E+00 (-0.4569505E-01)
number of electron 136.0000021 magnetization 1.5254916
augmentation part -7.7416182 magnetization -1.5390652
Broyden mixing:
rms(total) = 0.71483E+01 rms(broyden)= 0.71483E+01
rms(prec ) = 0.71678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
2.6166 2.0820 2.0820 1.2624 1.2624 1.0861 1.0861 1.1723 0.8229 0.7134
0.7979 0.7979 0.7947 0.7947 0.3970 0.5661 0.5661 0.2248 0.4993 0.4993
0.5490 0.5490 0.5221 0.5221 0.5147 0.5147 0.4380 0.4380 0.4378 0.4378
0.3790 0.3790 0.3953 0.3953 0.3686 0.3075 0.3075 0.3065 0.2750 0.1516
0.0058 0.2497 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12088.10067266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.78681433
PAW double counting = 5798636.99516925 -5798091.38480617
entropy T*S EENTRO = -0.00877499
eigenvalues EBANDS = -766.82037345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1140.69071968 eV
energy without entropy = 1140.69949468 energy(sigma->0) = 1140.69364468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3650846E+00 (-0.5370848E-02)
number of electron 136.0000021 magnetization 1.5268710
augmentation part -7.7450836 magnetization -1.5106631
Broyden mixing:
rms(total) = 0.71093E+01 rms(broyden)= 0.71093E+01
rms(prec ) = 0.71294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6549
2.6166 2.0802 2.0802 1.2699 1.2699 1.0888 1.0888 0.8956 1.1728 0.7016
0.8004 0.8004 0.7939 0.7939 0.3970 0.5660 0.5660 0.2248 0.5484 0.5484
0.5229 0.5229 0.4874 0.4874 0.5137 0.5137 0.4372 0.4372 0.4380 0.4380
0.3789 0.3789 0.3961 0.3961 0.3692 0.3075 0.3075 0.3063 0.2751 0.0058
0.1516 0.0935 0.1736 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12088.09854401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.40103744
PAW double counting = 5797776.10416433 -5797230.51399975
entropy T*S EENTRO = 0.00043594
eigenvalues EBANDS = -766.83220678
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.05580433 eV
energy without entropy = 1141.05536839 energy(sigma->0) = 1141.05565901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.3194581E+00 (-0.2949332E+00)
number of electron 136.0000021 magnetization 2.4879792
augmentation part -7.7380651 magnetization -0.5567259
Broyden mixing:
rms(total) = 0.71155E+01 rms(broyden)= 0.71155E+01
rms(prec ) = 0.71355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
2.6023 2.2243 1.3010 1.3010 1.1485 1.1485 0.7019 0.8605 0.8605 0.3967
0.6225 0.6225 0.7626 0.7626 0.5340 0.5340 0.3447 0.3447 0.5488 0.5488
0.1239 0.1239 0.5480 0.5480 0.4166 0.4166 0.0073 0.5138 0.0697 0.4282
0.4282 0.1510 0.4185 0.4185 0.2620 0.2620 0.3538 0.3538 0.3027 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12088.50024456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.54880151
PAW double counting = 5797283.05729365 -5796736.79529686
entropy T*S EENTRO = -0.00831464
eigenvalues EBANDS = -766.62636570
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.37526241 eV
energy without entropy = 1141.38357705 energy(sigma->0) = 1141.37803396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.9163260E+01 (-0.1461707E+01)
number of electron 136.0000020 magnetization 2.7718226
augmentation part -7.7175947 magnetization -0.7930479
Broyden mixing:
rms(total) = 0.85629E+01 rms(broyden)= 0.85629E+01
rms(prec ) = 0.85810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
2.4593 2.2094 1.2624 1.2624 1.1190 1.1190 1.0614 1.0614 0.7166 0.4002
0.4002 0.6596 0.6596 0.5547 0.5547 0.5256 0.5256 0.4428 0.4428 0.0922
0.6299 0.6299 0.6432 0.6432 0.4194 0.4194 0.0075 0.4835 0.4835 0.0728
0.5292 0.1518 0.2680 0.2680 0.3946 0.3946 0.4197 0.2760 0.3428 0.3428
0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12094.88480523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.01370922
PAW double counting = 5768317.72855820 -5767772.33859021
entropy T*S EENTRO = 0.00881559
eigenvalues EBANDS = -759.75873901
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.53852217 eV
energy without entropy = 1150.52970657 energy(sigma->0) = 1150.53558364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1766659E+02 (-0.1049314E+01)
number of electron 136.0000019 magnetization 2.8695123
augmentation part -7.7961050 magnetization -0.8070138
Broyden mixing:
rms(total) = 0.96365E+01 rms(broyden)= 0.96365E+01
rms(prec ) = 0.96528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.4885 2.2014 1.1343 1.1343 1.1700 1.1700 1.2847 1.2847 0.7207 0.5204
0.4001 0.5562 0.5562 0.5639 0.5639 0.6442 0.6442 0.7425 0.7425 0.3921
0.3921 0.0583 0.5657 0.5657 0.0084 0.3878 0.3878 0.4954 0.4954 0.0721
0.1442 0.3657 0.3657 0.4330 0.4330 0.3238 0.3238 0.4205 0.2769 0.3183
0.3183 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12090.82479203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.24279155
PAW double counting = 5711267.39679376 -5710704.86191869
entropy T*S EENTRO = -0.00373772
eigenvalues EBANDS = -764.05543374
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1168.20511208 eV
energy without entropy = 1168.20884980 energy(sigma->0) = 1168.20635798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1564309E+02 (-0.1814126E+00)
number of electron 136.0000019 magnetization 2.9723653
augmentation part -7.7837623 magnetization -0.1368061
Broyden mixing:
rms(total) = 0.99029E+01 rms(broyden)= 0.99029E+01
rms(prec ) = 0.99220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6286
2.4602 2.2334 1.1516 1.1516 1.1958 1.1958 1.2812 1.2812 0.7214 0.5349
0.9475 0.4001 0.6998 0.6998 0.5519 0.5519 0.5569 0.5569 0.4617 0.4617
0.5878 0.5878 0.0581 0.3390 0.3390 0.0083 0.4774 0.4774 0.0717 0.3871
0.3871 0.4929 0.4561 0.4561 0.4211 0.4211 0.1461 0.2864 0.2864 0.3384
0.3384 0.2852 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12089.78633282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.98281162
PAW double counting = 5709891.37125703 -5709345.92952442
entropy T*S EENTRO = -0.00689737
eigenvalues EBANDS = -764.90066473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1152.56201811 eV
energy without entropy = 1152.56891548 energy(sigma->0) = 1152.56431724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1034634E+01 (-0.3605874E-01)
number of electron 136.0000019 magnetization 3.0736262
augmentation part -7.7858327 magnetization -0.0938584
Broyden mixing:
rms(total) = 0.10123E+02 rms(broyden)= 0.10123E+02
rms(prec ) = 0.10141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6407
2.4783 2.2164 1.3533 1.3533 1.2858 1.2858 1.1686 1.1686 0.7222 0.5216
0.4009 0.7793 0.7793 0.8773 0.5466 0.5466 0.5403 0.5403 0.7388 0.5455
0.5455 0.3423 0.3423 0.0418 0.5668 0.5668 0.4423 0.4423 0.0087 0.4628
0.4628 0.0721 0.1444 0.4058 0.4058 0.4345 0.4345 0.2924 0.2924 0.3152
0.3152 0.2882 0.3178 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12091.63713100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.66142903
PAW double counting = 5706744.40432891 -5706199.13205737
entropy T*S EENTRO = -0.01028138
eigenvalues EBANDS = -763.16376990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1153.59665227 eV
energy without entropy = 1153.60693365 energy(sigma->0) = 1153.60007940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2471870E+04 (-0.2130093E+04)
number of electron 136.0000016 magnetization 1.8081776
augmentation part -7.6554696 magnetization -6.6779330
Broyden mixing:
rms(total) = 0.76277E+03 rms(broyden)= 0.76277E+03
rms(prec ) = 0.76278E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6175
2.5981 1.8713 1.8713 1.6786 1.2242 1.2242 0.7353 0.9442 0.9442 0.4301
0.4301 0.5521 0.5521 0.6067 0.6067 0.5154 0.5154 0.3466 0.3466 0.3900
0.3900 0.6266 0.0090 0.0090 0.0000 0.4574 0.4574 0.1409 0.1409 0.4591
0.4591 0.4861 0.4861 0.2616 0.2616 0.2892 0.2892 0.3658 0.3633 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12093.75180194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.10233837
PAW double counting = 5704166.27680335 -5703647.68076688
entropy T*S EENTRO = -0.04023729
eigenvalues EBANDS = -3206.77224690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1318.27359599 eV
energy without entropy = -1318.23335870 energy(sigma->0) = -1318.26018356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.9146685E+03 (-0.2961518E+03)
number of electron 136.0000009 magnetization 1.8068035
augmentation part -7.7560752 magnetization -1.0081436
Broyden mixing:
rms(total) = 0.54738E+03 rms(broyden)= 0.54738E+03
rms(prec ) = 0.54738E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6022
2.5907 1.8713 1.8713 1.6804 1.2232 1.2232 0.7346 0.9448 0.9448 0.4297
0.4297 0.5525 0.5525 0.6104 0.6104 0.5120 0.5120 0.3478 0.3478 0.6231
0.3887 0.3887 0.4582 0.4582 0.4870 0.4870 0.4580 0.4580 0.3649 0.3634
0.3634 0.2632 0.2632 0.2881 0.2881 0.1407 0.1407 0.0089 0.0089 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12062.40007768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.66384802
PAW double counting = 5509464.23212650 -5508942.19353390
entropy T*S EENTRO = 0.00496103
eigenvalues EBANDS = -2334.38166984
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.60504987 eV
energy without entropy = -403.61001090 energy(sigma->0) = -403.60670355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1578315E+04 (-0.6152052E+03)
number of electron 136.0000009 magnetization 1.9025771
augmentation part -8.0797973 magnetization -2.4879265
Broyden mixing:
rms(total) = 0.95851E+01 rms(broyden)= 0.95556E+01
rms(prec ) = 0.97374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5942
2.6205 1.9168 1.9168 1.7097 1.2279 1.2279 0.7345 0.9472 0.9472 0.4184
0.4184 0.5462 0.5462 0.3480 0.3480 0.4902 0.4902 0.5794 0.5794 0.4181
0.4181 0.6222 0.4390 0.4390 0.1709 0.1709 0.4688 0.4688 0.4781 0.4781
0.0133 0.0133 0.0004 0.0017 0.1356 0.2630 0.2630 0.3052 0.3052 0.3693
0.3693 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12061.51018103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -203.76712411
PAW double counting = 5507233.29260732 -5506683.23044510
entropy T*S EENTRO = -0.00319794
eigenvalues EBANDS = -792.86829880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1174.71035238 eV
energy without entropy = 1174.71355032 energy(sigma->0) = 1174.71141836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2487755E+02 (-0.1240314E+02)
number of electron 136.0000013 magnetization 2.1750488
augmentation part -8.0770702 magnetization -2.1439317
Broyden mixing:
rms(total) = 0.97580E+01 rms(broyden)= 0.97568E+01
rms(prec ) = 0.97945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
2.6141 1.9122 1.9122 1.8164 1.2323 1.2323 0.7349 0.8610 0.8610 0.4083
0.4083 0.5441 0.5441 0.6095 0.6095 0.5349 0.5349 0.4741 0.4741 0.3382
0.3382 0.2993 0.2993 0.6365 0.5596 0.5596 0.4574 0.4574 0.0145 0.0145
0.0004 0.0017 0.4508 0.4305 0.4305 0.1545 0.2834 0.2834 0.2379 0.2379
0.3810 0.3104 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12075.45005144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.84232517
PAW double counting = 5494003.94580001 -5493458.09228866
entropy T*S EENTRO = 0.01194594
eigenvalues EBANDS = -780.53726772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.83280499 eV
energy without entropy = 1149.82085906 energy(sigma->0) = 1149.82882301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1219455E+00 (-0.2363576E+01)
number of electron 136.0000016 magnetization 2.5106756
augmentation part -8.0272419 magnetization -1.0680124
Broyden mixing:
rms(total) = 0.90347E+01 rms(broyden)= 0.90347E+01
rms(prec ) = 0.90596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6064
2.6130 1.9213 1.9213 1.8328 1.2367 1.2367 0.7325 0.8277 0.8277 0.3954
0.3954 0.8106 0.8106 0.5782 0.5782 0.3347 0.3347 0.4788 0.4788 0.4737
0.4737 0.6310 0.5592 0.5592 0.4970 0.4970 0.2857 0.2857 0.0142 0.0142
0.0003 0.0017 0.1457 0.4765 0.4765 0.3023 0.3023 0.2568 0.2568 0.4117
0.4117 0.3878 0.3070 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12078.77618637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.45201777
PAW double counting = 5568644.50886118 -5568098.80636276
entropy T*S EENTRO = 0.01139833
eigenvalues EBANDS = -776.32793419
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.95475047 eV
energy without entropy = 1149.94335214 energy(sigma->0) = 1149.95095102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1603748E+06 (-0.1541951E+06)
number of electron 136.0000013 magnetization 1.7783613
augmentation part -7.3165382 magnetization -39.4846146
Broyden mixing:
rms(total) = 0.12784E+04 rms(broyden)= 0.12784E+04
rms(prec ) = 0.12784E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
2.3636 1.9734 1.4902 1.4902 1.1856 1.1856 0.7587 0.3770 0.3770 0.7457
0.7457 0.7850 0.7850 0.8067 0.5919 0.5919 0.4755 0.4755 0.3321 0.3321
0.5074 0.5074 0.3230 0.3230 0.4874 0.4267 0.4267 0.3464 0.3464 0.3296
0.3296 0.3017 0.3017 0.2806 0.0914 0.0161 0.0161 0.0002 0.0002 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12080.45814287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.36002551
PAW double counting = 5589085.55558079 -5588717.50884027
entropy T*S EENTRO = -0.01277906
eigenvalues EBANDS = -160975.82921674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159224.81643164 eV
energy without entropy = -159224.80365257 energy(sigma->0) = -159224.81217195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1604887E+06 (-0.4665865E+03)
number of electron 136.0000014 magnetization 4.3317569
augmentation part -7.2865454 magnetization -20.5853101
Broyden mixing:
rms(total) = 0.20318E+02 rms(broyden)= 0.20307E+02
rms(prec ) = 0.20396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5675
2.3984 1.8988 1.5296 1.5296 1.1712 1.1712 0.7577 0.3841 0.3841 0.7998
0.7998 0.7177 0.7177 0.7945 0.5782 0.5782 0.4937 0.4937 0.3300 0.3300
0.5052 0.5052 0.3264 0.3264 0.4871 0.4226 0.4226 0.3397 0.3397 0.3442
0.3442 0.3025 0.3025 0.2742 0.0911 0.0330 0.0182 0.0115 0.0115 0.0012
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12088.09516335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -197.56215970
PAW double counting = 5761618.00703927 -5761073.53524631
entropy T*S EENTRO = -0.01343830
eigenvalues EBANDS = -677.76421582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1263.83380784 eV
energy without entropy = 1263.84724613 energy(sigma->0) = 1263.83828727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1351125E+04 (-0.1064846E+04)
number of electron 136.0000008 magnetization 4.1093020
augmentation part -8.1679255 magnetization 0.5710454
Broyden mixing:
rms(total) = 0.46682E+02 rms(broyden)= 0.46682E+02
rms(prec ) = 0.46927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5548
2.4006 1.9040 1.5268 1.5268 1.1712 1.1712 0.7565 0.3849 0.3849 0.7999
0.7999 0.7178 0.7178 0.7948 0.5783 0.5783 0.4952 0.4952 0.3301 0.3301
0.5052 0.5052 0.3280 0.3280 0.4870 0.4229 0.4229 0.3403 0.3403 0.3441
0.3441 0.3024 0.3024 0.2743 0.0926 0.0242 0.0242 0.0233 0.0121 0.0121
0.0002 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12241.66622274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.40128411
PAW double counting = 5870047.86169487 -5869604.79161120
entropy T*S EENTRO = -0.01885587
eigenvalues EBANDS = -1999.87480783
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.29152662 eV
energy without entropy = -87.27267075 energy(sigma->0) = -87.28524133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.8052832E+06 (-0.4273600E+06)
number of electron 136.0001358 magnetization 4.1594037
augmentation part -10.7339379 magnetization -4.3266313
Broyden mixing:
rms(total) = 0.12902E+04 rms(broyden)= 0.12902E+04
rms(prec ) = 0.12902E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
2.3993 1.8942 1.5302 1.5302 1.1713 1.1713 0.7564 0.3845 0.3845 0.8033
0.8033 0.7173 0.7173 0.7905 0.5781 0.5781 0.4949 0.4949 0.3301 0.3301
0.5055 0.5055 0.3276 0.3276 0.4867 0.4231 0.4231 0.3388 0.3388 0.3444
0.3444 0.3022 0.3022 0.2750 0.0936 0.0264 0.0264 0.0247 0.0122 0.0122
0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12239.27336192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18.87046253
PAW double counting = 5861872.50419775 -5859713.92309552
entropy T*S EENTRO = -0.00464881
eigenvalues EBANDS = -808991.46198194
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -805370.49143588 eV
energy without entropy = -805370.48678706 energy(sigma->0) = -805370.48988627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.8066316E+06 (-0.9832300E+03)
number of electron 135.9999862 magnetization 3.7827719
augmentation part -7.6817316 magnetization 21.4505704
Broyden mixing:
rms(total) = 0.22104E+02 rms(broyden)= 0.22101E+02
rms(prec ) = 0.22905E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5360
2.4502 1.9223 1.4790 1.4790 1.1642 1.1642 0.7472 0.8024 0.8024 0.7280
0.7280 0.5978 0.5978 0.3691 0.3691 0.7888 0.5177 0.5177 0.3321 0.3321
0.5054 0.5054 0.3164 0.3164 0.4866 0.4214 0.4214 0.3531 0.3531 0.3591
0.3591 0.3018 0.3018 0.2798 0.1079 0.1079 0.1063 0.0330 0.0330 0.0126
0.0126 0.0021 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -12238.30894669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.21437718
PAW double counting = 5839168.46185458 -5838630.35991793
entropy T*S EENTRO = -0.00233800
eigenvalues EBANDS = -737.70115391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1261.10086726 eV
energy without entropy = 1261.10320526 energy(sigma->0) = 1261.10164659
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----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.2006344E+08 (-0.1687231E+08)
number of electron 136.0203567 magnetization 1.9705647
augmentation part -9.7441470 magnetization 17.3805013
Broyden mixing:
rms(total) = 0.11736E+04 rms(broyden)= 0.11736E+04
rms(prec ) = 0.11736E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4823
2.3246 2.3246 0.7059 1.0731 1.0731 1.0044 1.0044 0.6970 0.6970 0.7764
0.2376 0.4902 0.4902 0.3888 0.3888 0.5922 0.5253 0.4644 0.4644 0.4179
0.4179 0.3999 0.3413 0.3413 0.2746 0.2746 0.2155 0.2155 0.1058 0.1058
0.2028 0.1026 0.1026 0.0223 0.0223 0.0032 0.0032 0.0010 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9902.70920435
-Hartree energ DENC = -11921.57819012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -107.86398229
PAW double counting = 4973047.12402054 -4972147.54121652
entropy T*S EENTRO = -0.01091783
eigenvalues EBANDS = -20064730.69257275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20062177.76586694 eV
energy without entropy =-20062177.75494910 energy(sigma->0) =-20062177.76222766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 16 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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