vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.30 22:58:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.918 0.523 0.106- 19 2.33 14 2.36 3 2.37
2 0.861 0.238 0.430- 4 2.34 20 2.36 13 2.36
3 0.144 0.455 0.189- 8 2.30 17 2.31 1 2.37 7 2.44
4 0.109 0.286 0.338- 18 2.23 7 2.33 2 2.34 8 2.59
5 0.828 0.331 0.028- 23 2.33 14 2.34 7 2.35 10 2.37
6 0.954 0.422 0.515- 8 2.34 24 2.35 13 2.36 11 2.42 9 2.65
7 0.089 0.335 0.143- 21 2.33 4 2.33 5 2.35 3 2.44
8 0.194 0.411 0.383- 3 2.30 6 2.34 22 2.36 4 2.59
9 0.827 0.547 0.533- 27 2.35 11 2.36 6 2.65
10 0.778 0.245 0.880- 28 2.35 5 2.37 12 2.40 31 2.48
11 0.070 0.509 0.649- 9 2.36 16 2.37 25 2.38 6 2.42
12 0.025 0.208 0.761- 26 2.34 10 2.40 15 2.52
13 0.905 0.313 0.599- 31 2.32 2 2.36 6 2.36 15 2.40
14 0.867 0.442 0.951- 16 2.33 32 2.33 5 2.34 1 2.36
15 0.151 0.326 0.734- 29 2.34 16 2.38 13 2.40 26 2.47 12 2.52
16 0.108 0.436 0.820- 14 2.33 30 2.34 11 2.37 15 2.38
17 0.418 0.484 0.119- 19 2.18 30 2.30 3 2.31
18 0.369 0.272 0.428- 4 2.23 29 2.28 20 2.31
19 0.676 0.476 0.204- 17 2.18 24 2.27 1 2.33
20 0.634 0.305 0.346- 18 2.31 23 2.32 2 2.36
21 0.334 0.324 0.018- 7 2.33 26 2.36 23 2.36 30 2.37
22 0.433 0.437 0.511- 24 2.32 8 2.36 25 2.42 29 2.42
23 0.577 0.343 0.148- 20 2.32 5 2.33 21 2.36
24 0.695 0.442 0.404- 19 2.27 22 2.32 6 2.35
25 0.338 0.550 0.566- 35 1.00 11 2.38 22 2.42 27 2.43
26 0.277 0.238 0.871- 12 2.34 21 2.36 28 2.40 15 2.47
27 0.605 0.525 0.678- 35 2.09 32 2.33 9 2.35 25 2.43
28 0.538 0.210 0.760- 10 2.35 26 2.40 31 2.52
29 0.402 0.327 0.612- 18 2.28 15 2.34 31 2.36 22 2.42
30 0.370 0.433 0.930- 17 2.30 32 2.32 16 2.34 21 2.37
31 0.663 0.327 0.726- 13 2.32 29 2.36 32 2.38 10 2.48 28 2.52
32 0.628 0.436 0.818- 30 2.32 27 2.33 14 2.33 31 2.38
33 0.647 0.673 0.683-
34 0.613 0.691 0.512-
35 0.414 0.588 0.599- 25 1.00 27 2.09
-----------------------------------------------------------------------------
| |
| 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)
0.917824580 0.523216340 0.106223740
0.861061400 0.238389850 0.430311880
0.143606230 0.454902490 0.188982860
0.108567430 0.285758840 0.337716830
0.828177720 0.331405700 0.028441970
0.953546370 0.421810170 0.514847700
0.088514470 0.335238760 0.142706530
0.193677640 0.410838210 0.382667660
0.827231400 0.546909120 0.533360290
0.778299780 0.244944620 0.879876940
0.069546640 0.509423450 0.648524120
0.024871360 0.208051860 0.760943740
0.904556490 0.312532250 0.599055050
0.867104150 0.441583130 0.950871170
0.150520880 0.325819700 0.733992480
0.107522330 0.436122320 0.819716560
0.418249490 0.483591280 0.119390040
0.368503590 0.272209310 0.427654780
0.676183590 0.475619580 0.203998990
0.634411070 0.304615580 0.345954440
0.334369670 0.323535710 0.018057530
0.433256030 0.436742740 0.511380220
0.576993000 0.342751900 0.147776040
0.694654940 0.442483560 0.404030170
0.338019490 0.550141350 0.566303470
0.276633410 0.238078380 0.870757300
0.605302790 0.525451770 0.677980740
0.538017550 0.210478840 0.760381870
0.401530940 0.327380510 0.611600290
0.369901690 0.433286710 0.930446290
0.663445500 0.327190170 0.726042500
0.627574760 0.435919720 0.818213310
0.646545500 0.673405250 0.682552120
0.612867570 0.691337050 0.512139160
0.414370810 0.587505850 0.598993410
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= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-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 36
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)
0.91782458 0.52321634 0.10622374
0.86106140 0.23838985 0.43031188
0.14360623 0.45490249 0.18898286
0.10856743 0.28575884 0.33771683
0.82817772 0.33140570 0.02844197
0.95354637 0.42181017 0.51484770
0.08851447 0.33523876 0.14270653
0.19367764 0.41083821 0.38266766
0.82723140 0.54690912 0.53336029
0.77829978 0.24494462 0.87987694
0.06954664 0.50942345 0.64852412
0.02487136 0.20805186 0.76094374
0.90455649 0.31253225 0.59905505
0.86710415 0.44158313 0.95087117
0.15052088 0.32581970 0.73399248
0.10752233 0.43612232 0.81971656
0.41824949 0.48359128 0.11939004
0.36850359 0.27220931 0.42765478
0.67618359 0.47561958 0.20399899
0.63441107 0.30461558 0.34595444
0.33436967 0.32353571 0.01805753
0.43325603 0.43674274 0.51138022
0.57699300 0.34275190 0.14777604
0.69465494 0.44248356 0.40403017
0.33801949 0.55014135 0.56630347
0.27663341 0.23807838 0.87075730
0.60530279 0.52545177 0.67798074
0.53801755 0.21047884 0.76038187
0.40153094 0.32738051 0.61160029
0.36990169 0.43328671 0.93044629
0.66344550 0.32719017 0.72604250
0.62757476 0.43591972 0.81821331
0.64654550 0.67340525 0.68255212
0.61286757 0.69133705 0.51213916
0.41437081 0.58750585 0.59899341
position of ions in cartesian coordinates (Angst):
7.03338154 10.28805522 1.15117429
6.59839961 4.68748346 4.66340172
1.10046890 8.94479315 2.04805639
0.83196307 5.61890465 3.65992509
6.34640869 6.51646342 0.30823302
7.30712119 8.29409555 5.57953839
0.67829524 6.59183326 1.54654777
1.48417112 8.07835281 4.14706893
6.33915694 10.75392872 5.78016414
5.96418904 4.81637056 9.53545517
0.53294286 10.01684424 7.02822450
0.19059172 4.09094453 8.24654516
6.93170684 6.14535288 6.49211533
6.64470581 8.68289324 10.30483810
1.15345656 6.40662534 7.95446734
0.82395437 8.57551679 8.88348149
3.20508767 9.50890370 1.29386090
2.82387986 5.35247888 4.63460604
5.18166247 9.35215536 2.21079009
4.86155547 5.98968661 3.74919821
2.56230822 6.36171502 0.19569415
3.32008428 8.58771617 5.54196040
4.42155506 6.73956488 1.60148737
5.32321027 8.70059849 4.37858000
2.59027715 10.81748438 6.13717794
2.11986948 4.68135899 9.43662326
4.63849581 10.33201070 7.34745355
4.12288229 4.13866648 8.24045602
3.07697175 6.43731571 6.62807136
2.83459364 8.51975991 10.08348836
5.08404921 6.43357303 7.86831134
4.80916814 8.57153305 8.86719038
4.95454282 13.24123477 7.39699479
4.69646548 13.59382955 5.55018523
3.17536495 11.55218628 6.49144732
--------------------------------------------------------------------------------------------------------
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 655275. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1364
Maximum index for augmentation-charges 4133 (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 : 1672
total energy-change (2. order) : 0.6588783E+03 (-0.3914161E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12222.78675687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.34266633
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01036303
eigenvalues EBANDS = -204.01780306
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.87829419 eV
energy without entropy = 658.88865722 energy(sigma->0) = 658.88174853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.7221118E+03 (-0.6854994E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12222.78675687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.34266633
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00310005
eigenvalues EBANDS = -926.13685958
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.23349935 eV
energy without entropy = -63.23039930 energy(sigma->0) = -63.23246600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8514652E+02 (-0.8354418E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12222.78675687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.34266633
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01224727
eigenvalues EBANDS = -1011.27422957
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.38001657 eV
energy without entropy = -148.36776930 energy(sigma->0) = -148.37593414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.3170309E+01 (-0.3150257E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12222.78675687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.34266633
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01008636
eigenvalues EBANDS = -1014.44669910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.55032518 eV
energy without entropy = -151.54023882 energy(sigma->0) = -151.54696306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.1201872E+00 (-0.1201262E+00)
number of electron 135.9999994 magnetization 30.6856773
augmentation part -6.7823650 magnetization 24.7725204
Broyden mixing:
rms(total) = 0.43001E+01 rms(broyden)= 0.42995E+01
rms(prec ) = 0.44083E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12222.78675687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.34266633
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01007835
eigenvalues EBANDS = -1014.56689427
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.67051234 eV
energy without entropy = -151.66043399 energy(sigma->0) = -151.66715289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2966663E+02 (-0.6774591E+01)
number of electron 135.9999999 magnetization 25.1228379
augmentation part -6.9831462 magnetization 18.9402701
Broyden mixing:
rms(total) = 0.23771E+01 rms(broyden)= 0.23769E+01
rms(prec ) = 0.24197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
1.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12336.66121887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.39225422
PAW double counting = 7512.73446538 -6954.15115510
entropy T*S EENTRO = 0.00254552
eigenvalues EBANDS = -886.20187107
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.00388539 eV
energy without entropy = -122.00643091 energy(sigma->0) = -122.00473390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.7124053E+01 (-0.1731547E+01)
number of electron 136.0000000 magnetization 21.6817132
augmentation part -7.0096539 magnetization 15.3822835
Broyden mixing:
rms(total) = 0.11096E+01 rms(broyden)= 0.11095E+01
rms(prec ) = 0.11329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
0.7358 1.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12423.31877231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.26302901
PAW double counting = 14423.54301853 -13866.74766228
entropy T*S EENTRO = -0.01371598
eigenvalues EBANDS = -799.74527411
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.87983220 eV
energy without entropy = -114.86611622 energy(sigma->0) = -114.87526020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2852937E+01 (-0.2714286E+00)
number of electron 136.0000000 magnetization 18.8915906
augmentation part -7.0062678 magnetization 12.7442509
Broyden mixing:
rms(total) = 0.71141E+00 rms(broyden)= 0.71139E+00
rms(prec ) = 0.72287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
1.9590 1.0741 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12450.43054926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.88280435
PAW double counting = 17267.25119769 -16710.98705028
entropy T*S EENTRO = -0.01544851
eigenvalues EBANDS = -773.33371763
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.73276938 eV
energy without entropy = -117.71732087 energy(sigma->0) = -117.72761988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3378877E+01 (-0.1681797E+00)
number of electron 135.9999999 magnetization 16.0421874
augmentation part -6.9489949 magnetization 10.2701105
Broyden mixing:
rms(total) = 0.52147E+00 rms(broyden)= 0.52144E+00
rms(prec ) = 0.52793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.0268 1.2980 0.9220 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12464.57833689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.57939865
PAW double counting = 18139.59195940 -17583.36852721
entropy T*S EENTRO = -0.00429675
eigenvalues EBANDS = -760.83864950
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.11164663 eV
energy without entropy = -121.10734988 energy(sigma->0) = -121.11021438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4039292E+01 (-0.1196341E+00)
number of electron 135.9999999 magnetization 10.6020905
augmentation part -6.9180033 magnetization 5.2301908
Broyden mixing:
rms(total) = 0.40850E+00 rms(broyden)= 0.40849E+00
rms(prec ) = 0.41168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.7800 1.3721 1.3721 0.7940 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12481.55181596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.29236376
PAW double counting = 18520.23881718 -17964.14394307
entropy T*S EENTRO = 0.00786318
eigenvalues EBANDS = -746.07509915
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.15093862 eV
energy without entropy = -125.15880180 energy(sigma->0) = -125.15355968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.8586348E+01 (-0.4939980E+00)
number of electron 135.9999999 magnetization 8.0475704
augmentation part -6.9023137 magnetization 3.4434603
Broyden mixing:
rms(total) = 0.26318E+00 rms(broyden)= 0.26315E+00
rms(prec ) = 0.27165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
3.8752 1.7514 1.0584 1.0584 0.6123 0.6986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12507.96222335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.85540966
PAW double counting = 19233.15190081 -18677.07270496
entropy T*S EENTRO = 0.00924384
eigenvalues EBANDS = -723.67369623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.73728659 eV
energy without entropy = -133.74653043 energy(sigma->0) = -133.74036787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4657214E+01 (-0.2908347E+00)
number of electron 135.9999999 magnetization 5.9776945
augmentation part -6.8971027 magnetization 1.7503393
Broyden mixing:
rms(total) = 0.18246E+00 rms(broyden)= 0.18245E+00
rms(prec ) = 0.19308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
4.7851 2.3654 1.2498 1.2498 0.8170 0.6563 0.5996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12506.87446834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.97604810
PAW double counting = 18973.87264718 -18417.59646250
entropy T*S EENTRO = -0.00266831
eigenvalues EBANDS = -726.48310377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.39450088 eV
energy without entropy = -138.39183257 energy(sigma->0) = -138.39361144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3878372E+01 (-0.3705683E+00)
number of electron 135.9999999 magnetization 5.0422374
augmentation part -6.8855847 magnetization 1.2387783
Broyden mixing:
rms(total) = 0.12293E+00 rms(broyden)= 0.12289E+00
rms(prec ) = 0.13617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.7239 2.5296 1.2481 1.2481 0.8876 0.8876 0.6090 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12492.59435138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.10686802
PAW double counting = 18272.53820688 -17715.95293708
entropy T*S EENTRO = -0.00214153
eigenvalues EBANDS = -741.82038515
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.27287332 eV
energy without entropy = -142.27073179 energy(sigma->0) = -142.27215948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9667174E+00 (-0.8298823E-01)
number of electron 135.9999999 magnetization 4.2502826
augmentation part -6.8750104 magnetization 0.7882731
Broyden mixing:
rms(total) = 0.96118E-01 rms(broyden)= 0.96093E-01
rms(prec ) = 0.10839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7461
6.5047 2.6032 1.8441 0.9927 0.9927 0.7682 0.7682 0.5941 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12488.23045553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.78136957
PAW double counting = 18281.17928998 -17724.59776736
entropy T*S EENTRO = -0.00507638
eigenvalues EBANDS = -746.46981486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.23959075 eV
energy without entropy = -143.23451437 energy(sigma->0) = -143.23789862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4932532E+00 (-0.3716090E-01)
number of electron 135.9999999 magnetization 3.6522451
augmentation part -6.8899162 magnetization 0.5772448
Broyden mixing:
rms(total) = 0.56906E-01 rms(broyden)= 0.56847E-01
rms(prec ) = 0.66098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7578
7.1375 2.7266 1.7838 0.9910 0.9910 1.0299 1.0299 0.6709 0.6088 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12481.77898176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.25836742
PAW double counting = 18354.40965042 -17797.84803983
entropy T*S EENTRO = -0.00863616
eigenvalues EBANDS = -752.91407215
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.73284393 eV
energy without entropy = -143.72420777 energy(sigma->0) = -143.72996521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2812731E+00 (-0.1415970E-01)
number of electron 135.9999999 magnetization 3.1813297
augmentation part -6.9031804 magnetization 0.4321310
Broyden mixing:
rms(total) = 0.49353E-01 rms(broyden)= 0.49327E-01
rms(prec ) = 0.56750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7351
7.4496 2.7788 1.5875 1.5875 1.0620 1.0620 0.9576 0.7162 0.6114 0.6370
0.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12475.97462650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.64174385
PAW double counting = 18302.91584173 -17746.34114478
entropy T*S EENTRO = -0.00834061
eigenvalues EBANDS = -758.62970598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.01411702 eV
energy without entropy = -144.00577641 energy(sigma->0) = -144.01133682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1478977E+00 (-0.1048106E-01)
number of electron 135.9999999 magnetization 2.6737415
augmentation part -6.9031680 magnetization 0.2211890
Broyden mixing:
rms(total) = 0.37726E-01 rms(broyden)= 0.37711E-01
rms(prec ) = 0.43307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7974
8.0898 2.6972 2.0563 2.0563 1.0653 1.0653 1.1123 0.8117 0.7037 0.7037
0.5831 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12470.96435369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.88605724
PAW double counting = 18239.23398174 -17682.66314624
entropy T*S EENTRO = -0.00733147
eigenvalues EBANDS = -763.54071084
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.16201477 eV
energy without entropy = -144.15468330 energy(sigma->0) = -144.15957094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.9197716E-01 (-0.9752979E-02)
number of electron 135.9999999 magnetization 2.4238283
augmentation part -6.9026862 magnetization 0.3205824
Broyden mixing:
rms(total) = 0.35165E-01 rms(broyden)= 0.35150E-01
rms(prec ) = 0.38134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
8.2696 2.1213 2.1213 2.1731 1.8338 0.9373 0.9373 0.9205 0.9205 0.7107
0.6057 0.6260 0.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12465.17317510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.08690299
PAW double counting = 18230.07573261 -17673.51963202
entropy T*S EENTRO = -0.00572972
eigenvalues EBANDS = -769.20988767
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.25399193 eV
energy without entropy = -144.24826221 energy(sigma->0) = -144.25208202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.6079941E-01 (-0.5225680E-02)
number of electron 135.9999999 magnetization 2.2823562
augmentation part -6.9022659 magnetization 0.3526659
Broyden mixing:
rms(total) = 0.32595E-01 rms(broyden)= 0.32586E-01
rms(prec ) = 0.34975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6477
8.2504 2.0818 2.0818 2.0141 2.0141 0.9616 0.9616 0.8967 0.8967 0.7079
0.6074 0.6367 0.6367 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12463.22313367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.15240766
PAW double counting = 18271.91904139 -17715.37536622
entropy T*S EENTRO = -0.00378172
eigenvalues EBANDS = -771.14474643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.31479134 eV
energy without entropy = -144.31100962 energy(sigma->0) = -144.31353077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3719945E-01 (-0.2548108E-02)
number of electron 135.9999999 magnetization 2.1199813
augmentation part -6.9030731 magnetization 0.2980813
Broyden mixing:
rms(total) = 0.31008E-01 rms(broyden)= 0.31003E-01
rms(prec ) = 0.32947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
8.2644 2.1050 2.1050 2.1380 1.8191 0.9599 0.9599 0.9016 0.9016 0.6982
0.6591 0.6181 0.6174 0.6050 0.6050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12461.90527468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.20359596
PAW double counting = 18274.85072922 -17718.30812785
entropy T*S EENTRO = -0.00311290
eigenvalues EBANDS = -772.44821160
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.35199079 eV
energy without entropy = -144.34887789 energy(sigma->0) = -144.35095316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7724148E-01 (-0.5827528E-02)
number of electron 135.9999999 magnetization 1.9041622
augmentation part -6.9018857 magnetization 0.1942918
Broyden mixing:
rms(total) = 0.28752E-01 rms(broyden)= 0.28743E-01
rms(prec ) = 0.30999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
8.5028 3.2890 3.2890 2.4019 1.5658 1.5131 1.5131 1.0151 1.0151 0.9072
0.9072 0.6872 0.6872 0.6042 0.6042 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12460.81042507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.26573228
PAW double counting = 18282.06079081 -17725.51842448
entropy T*S EENTRO = -0.00131213
eigenvalues EBANDS = -773.55973208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.42923228 eV
energy without entropy = -144.42792015 energy(sigma->0) = -144.42879490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.7943212E-01 (-0.1003100E-01)
number of electron 135.9999999 magnetization 1.8366924
augmentation part -6.8999062 magnetization 0.2401316
Broyden mixing:
rms(total) = 0.21817E-01 rms(broyden)= 0.21795E-01
rms(prec ) = 0.24445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
9.0249 3.8369 3.8369 2.3431 2.3431 1.3422 1.3422 0.9963 0.9963 0.8764
0.8764 0.7889 0.6933 0.6933 0.6130 0.6069 0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12458.62899455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.34358329
PAW double counting = 18298.63693752 -17742.09717221
entropy T*S EENTRO = 0.00060328
eigenvalues EBANDS = -775.74205812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.50866440 eV
energy without entropy = -144.50926768 energy(sigma->0) = -144.50886549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7610414E-01 (-0.3348563E-02)
number of electron 135.9999999 magnetization 1.8153765
augmentation part -6.9003362 magnetization 0.2266256
Broyden mixing:
rms(total) = 0.17544E-01 rms(broyden)= 0.17531E-01
rms(prec ) = 0.21440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
9.0149 3.9404 3.9404 2.3394 2.3394 1.3175 1.3175 0.9894 0.9894 0.9362
0.8300 0.8300 0.7356 0.7356 0.6239 0.6239 0.6100 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12457.44068685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.39401584
PAW double counting = 18340.29318982 -17783.76455761
entropy T*S EENTRO = 0.00224453
eigenvalues EBANDS = -776.94654556
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.58476854 eV
energy without entropy = -144.58701307 energy(sigma->0) = -144.58551672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2953389E-01 (-0.1035073E-02)
number of electron 135.9999999 magnetization 1.8229784
augmentation part -6.9016395 magnetization 0.2374156
Broyden mixing:
rms(total) = 0.17428E-01 rms(broyden)= 0.17424E-01
rms(prec ) = 0.22019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7861
9.0040 3.8878 3.8878 2.3206 2.3206 1.5357 1.5357 0.9882 0.9882 0.8464
0.8464 0.9557 0.9557 0.6596 0.6596 0.7126 0.6208 0.6055 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12456.17661454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.43969710
PAW double counting = 18343.35250675 -17786.82447401
entropy T*S EENTRO = 0.00270852
eigenvalues EBANDS = -778.19433502
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.61430243 eV
energy without entropy = -144.61701095 energy(sigma->0) = -144.61520527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1456509E-01 (-0.6148494E-03)
number of electron 135.9999999 magnetization 1.8117945
augmentation part -6.9014006 magnetization 0.2224102
Broyden mixing:
rms(total) = 0.18278E-01 rms(broyden)= 0.18277E-01
rms(prec ) = 0.23649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
9.0621 3.8410 3.8410 2.3199 2.3199 1.4907 1.4907 0.8159 0.9742 0.9742
0.8810 0.8810 0.9373 0.9373 0.6598 0.6598 0.6779 0.5972 0.5972 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12455.43181182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.46552672
PAW double counting = 18337.65278997 -17781.12396911
entropy T*S EENTRO = 0.00283131
eigenvalues EBANDS = -778.92878412
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.62886752 eV
energy without entropy = -144.63169884 energy(sigma->0) = -144.62981129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4128050E-01 (-0.1121050E-01)
number of electron 135.9999999 magnetization 1.7948295
augmentation part -6.9027273 magnetization 0.2081615
Broyden mixing:
rms(total) = 0.17776E-01 rms(broyden)= 0.17771E-01
rms(prec ) = 0.20632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
9.1299 3.8652 3.8652 2.1983 2.2204 2.2204 1.5156 1.5156 0.9409 0.9409
0.9768 0.9768 0.9521 0.9521 0.7486 0.6567 0.6567 0.6173 0.6083 0.6083
0.4229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12457.37695623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.40512301
PAW double counting = 18335.42282239 -17778.89669459
entropy T*S EENTRO = 0.00214809
eigenvalues EBANDS = -776.99938663
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.58758702 eV
energy without entropy = -144.58973511 energy(sigma->0) = -144.58830305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2179208E-01 (-0.6670487E-02)
number of electron 135.9999999 magnetization 1.7181836
augmentation part -6.9026067 magnetization 0.1304618
Broyden mixing:
rms(total) = 0.13965E-01 rms(broyden)= 0.13961E-01
rms(prec ) = 0.16591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
9.4021 4.0555 3.8659 3.8659 2.4583 1.9860 1.9860 1.5532 1.1124 1.1124
0.9597 0.9597 0.9371 0.9371 0.7241 0.7241 0.6693 0.6251 0.6251 0.6054
0.5853 0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12457.97501459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.39138597
PAW double counting = 18318.04911237 -17761.52382035
entropy T*S EENTRO = 0.00224530
eigenvalues EBANDS = -776.39253465
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.56579494 eV
energy without entropy = -144.56804024 energy(sigma->0) = -144.56654337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5245535E-01 (-0.3881700E-01)
number of electron 135.9999999 magnetization 1.7049479
augmentation part -6.9021697 magnetization 0.1306775
Broyden mixing:
rms(total) = 0.10371E-01 rms(broyden)= 0.10359E-01
rms(prec ) = 0.11560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
9.5007 5.1095 3.7761 3.7761 2.4275 2.4275 1.9247 1.9247 1.0920 1.0920
0.9674 0.9674 0.9744 0.9744 0.7975 0.7975 0.6575 0.6575 0.6327 0.6327
0.5810 0.5258 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12458.20669417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.36529906
PAW double counting = 18289.56961997 -17733.04836801
entropy T*S EENTRO = 0.00219671
eigenvalues EBANDS = -776.13039799
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.51333958 eV
energy without entropy = -144.51553629 energy(sigma->0) = -144.51407182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1019535E+00 (-0.4390822E-01)
number of electron 135.9999999 magnetization 1.6923404
augmentation part -6.9016635 magnetization 0.1128076
Broyden mixing:
rms(total) = 0.11454E-01 rms(broyden)= 0.11442E-01
rms(prec ) = 0.12441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
9.5260 5.3633 3.7825 3.7825 2.3735 2.3735 1.9851 1.9851 1.0976 1.0976
0.9639 0.9639 0.9821 0.9821 0.7915 0.7915 0.6572 0.6572 0.6347 0.6347
0.5847 0.4930 0.4930 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12458.88478013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.30291333
PAW double counting = 18276.56079655 -17720.04059132
entropy T*S EENTRO = 0.00191491
eigenvalues EBANDS = -775.41141575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.41138609 eV
energy without entropy = -144.41330100 energy(sigma->0) = -144.41202439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2965779E-01 (-0.1539520E-01)
number of electron 135.9999999 magnetization 1.6907576
augmentation part -6.9005304 magnetization 0.1140966
Broyden mixing:
rms(total) = 0.11384E-01 rms(broyden)= 0.11380E-01
rms(prec ) = 0.12466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
9.5531 5.7272 3.7494 3.7494 2.4083 2.4083 1.9626 1.9626 1.0712 1.0712
0.9469 0.9469 1.0402 1.0402 0.7609 0.7609 0.6513 0.6513 0.6353 0.6353
0.5742 0.5451 0.5451 0.5408 0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12459.15780159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.27782261
PAW double counting = 18275.15321443 -17718.63427259
entropy T*S EENTRO = 0.00180353
eigenvalues EBANDS = -775.13245244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.38172830 eV
energy without entropy = -144.38353183 energy(sigma->0) = -144.38232948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6113655E-01 (-0.1246817E-01)
number of electron 135.9999999 magnetization 1.6895154
augmentation part -6.9007732 magnetization 0.1124047
Broyden mixing:
rms(total) = 0.11336E-01 rms(broyden)= 0.11334E-01
rms(prec ) = 0.12334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
9.5552 5.7733 3.7555 3.7555 2.4125 2.4125 1.9573 1.9573 1.0667 1.0667
0.9391 0.9391 1.0342 1.0342 0.7515 0.7515 0.5997 0.5997 0.6396 0.6396
0.6353 0.6353 0.5739 0.5417 0.5417 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12459.49319415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.23012236
PAW double counting = 18279.66839075 -17723.14686033
entropy T*S EENTRO = 0.00163784
eigenvalues EBANDS = -774.78604645
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.32059175 eV
energy without entropy = -144.32222959 energy(sigma->0) = -144.32113770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1348878E-01 (-0.7356034E-03)
number of electron 135.9999999 magnetization 1.6896440
augmentation part -6.9010530 magnetization 0.1130205
Broyden mixing:
rms(total) = 0.11159E-01 rms(broyden)= 0.11158E-01
rms(prec ) = 0.12139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
9.5590 5.7987 3.7551 3.7551 2.3933 2.3933 1.9550 1.9550 1.0595 1.0595
1.0418 1.0418 0.9363 0.9363 0.7556 0.7556 0.5848 0.5848 0.6407 0.6407
0.6357 0.6357 0.5730 0.5462 0.5462 0.2344 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12459.58701604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.21878386
PAW double counting = 18281.22938241 -17724.70753096
entropy T*S EENTRO = 0.00161906
eigenvalues EBANDS = -774.69037654
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.30710297 eV
energy without entropy = -144.30872204 energy(sigma->0) = -144.30764266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5566216E-03 (-0.9992930E-05)
number of electron 135.9999999 magnetization 1.6896929
augmentation part -6.9010707 magnetization 0.1130814
Broyden mixing:
rms(total) = 0.11256E-01 rms(broyden)= 0.11256E-01
rms(prec ) = 0.12232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
9.5585 5.8089 3.7528 3.7528 2.3962 2.3962 1.9554 1.9554 1.0572 1.0572
1.0409 1.0409 0.9355 0.9355 0.7537 0.7537 0.5871 0.5871 0.6411 0.6411
0.6367 0.6367 0.5734 0.5460 0.5460 0.2596 0.2596 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12459.59248765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.21912217
PAW double counting = 18281.30573110 -17724.78389961
entropy T*S EENTRO = 0.00161787
eigenvalues EBANDS = -774.68510210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.30765959 eV
energy without entropy = -144.30927747 energy(sigma->0) = -144.30819889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.6720347E-03 (-0.5028262E-06)
number of electron 135.9999999 magnetization 1.6892224
augmentation part -6.9010739 magnetization 0.1126051
Broyden mixing:
rms(total) = 0.11254E-01 rms(broyden)= 0.11254E-01
rms(prec ) = 0.12231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
9.5610 5.8013 3.7524 3.7524 2.4270 2.4270 1.9224 1.9224 1.0591 1.0591
1.0494 1.0494 0.9337 0.9337 0.4997 0.7449 0.7449 0.5948 0.5948 0.6463
0.6463 0.6397 0.6397 0.5715 0.5466 0.5466 0.4447 0.4447 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12459.59392425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.21854966
PAW double counting = 18281.29450854 -17724.77264397
entropy T*S EENTRO = 0.00161685
eigenvalues EBANDS = -774.68359804
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.30698756 eV
energy without entropy = -144.30860441 energy(sigma->0) = -144.30752651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.9795887E-03 (-0.2446018E-05)
number of electron 135.9999999 magnetization 1.6851066
augmentation part -6.9010771 magnetization 0.1086015
Broyden mixing:
rms(total) = 0.11431E-01 rms(broyden)= 0.11431E-01
rms(prec ) = 0.12397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
9.5655 5.6845 3.7476 3.7476 2.5131 2.5131 1.8883 1.8883 1.1800 1.0768
1.0768 1.0360 1.0360 0.9445 0.9445 0.7017 0.7017 0.7477 0.7477 0.6446
0.6446 0.6386 0.6386 0.5730 0.5493 0.5493 0.5423 0.5423 0.3474 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12459.57870876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.21940567
PAW double counting = 18281.47974509 -17724.95793062
entropy T*S EENTRO = 0.00160176
eigenvalues EBANDS = -774.69887192
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.30796715 eV
energy without entropy = -144.30956891 energy(sigma->0) = -144.30850107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4689466E-01 (-0.1019291E-02)
number of electron 135.9999999 magnetization 1.6776180
augmentation part -6.9010512 magnetization 0.1018720
Broyden mixing:
rms(total) = 0.13402E-01 rms(broyden)= 0.13402E-01
rms(prec ) = 0.14249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
9.5607 5.4449 3.7493 3.7493 2.5267 2.5267 1.7005 1.8875 1.8875 1.0743
1.0743 1.0408 1.0408 0.9404 0.9404 0.7324 0.7324 0.7522 0.7522 0.5881
0.5881 0.6466 0.6466 0.6390 0.6390 0.5745 0.5481 0.5481 0.3870 0.3870
0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12459.18973686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.26257766
PAW double counting = 18280.06396299 -17723.54450181
entropy T*S EENTRO = 0.00165936
eigenvalues EBANDS = -775.08927078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.35486181 eV
energy without entropy = -144.35652117 energy(sigma->0) = -144.35541493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1448470E+00 (-0.1688584E-01)
number of electron 135.9999999 magnetization 1.6717243
augmentation part -6.9008477 magnetization 0.0982956
Broyden mixing:
rms(total) = 0.17205E-01 rms(broyden)= 0.17204E-01
rms(prec ) = 0.17939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
9.6081 4.4235 4.4235 3.5997 3.5997 2.8227 2.8227 1.8396 1.8396 0.9160
0.9160 1.1381 1.1381 1.0731 1.0731 0.9838 0.9838 0.8786 0.8786 0.7018
0.7018 0.5056 0.5056 0.6392 0.6392 0.5801 0.5801 0.5719 0.5514 0.5514
0.4385 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12458.09495463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.38730773
PAW double counting = 18280.18597341 -17723.66768027
entropy T*S EENTRO = 0.00184605
eigenvalues EBANDS = -776.20318858
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.49970879 eV
energy without entropy = -144.50155484 energy(sigma->0) = -144.50032414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.3704040E-02 (-0.2257883E-02)
number of electron 135.9999999 magnetization 1.6732143
augmentation part -6.9010604 magnetization 0.0936807
Broyden mixing:
rms(total) = 0.22632E-01 rms(broyden)= 0.22631E-01
rms(prec ) = 0.23531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
9.6167 4.0672 4.0672 3.6130 3.6130 2.7713 2.7713 1.8435 1.8435 0.8826
0.8826 1.1492 1.1492 1.0745 1.0745 0.9836 0.9836 0.3458 0.8579 0.8579
0.7019 0.7019 0.5014 0.5014 0.6384 0.6384 0.5809 0.5809 0.5676 0.5510
0.5510 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12456.78715770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.40271757
PAW double counting = 18278.84582487 -17722.32290155
entropy T*S EENTRO = 0.00221373
eigenvalues EBANDS = -777.49686948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.49600475 eV
energy without entropy = -144.49821848 energy(sigma->0) = -144.49674266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6159861E-01 (-0.6109652E-02)
number of electron 135.9999999 magnetization 1.6779507
augmentation part -6.9014575 magnetization 0.0995298
Broyden mixing:
rms(total) = 0.20131E-01 rms(broyden)= 0.20131E-01
rms(prec ) = 0.21001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
9.6157 4.3209 3.5472 3.6262 3.6262 2.7375 2.7375 1.8708 1.8708 0.7118
0.9055 0.9055 1.1472 1.1472 1.0747 1.0747 0.9853 0.9853 0.8570 0.8570
0.7038 0.7038 0.5019 0.5019 0.5545 0.5545 0.6376 0.6376 0.5795 0.5795
0.5660 0.4409 0.4409 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12457.56205253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.34398836
PAW double counting = 18274.61047215 -17718.08870199
entropy T*S EENTRO = 0.00203301
eigenvalues EBANDS = -776.71777138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.43440614 eV
energy without entropy = -144.43643915 energy(sigma->0) = -144.43508381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.9814402E-01 (-0.8418800E-02)
number of electron 135.9999999 magnetization 1.6711126
augmentation part -6.9013207 magnetization 0.0908198
Broyden mixing:
rms(total) = 0.23688E-01 rms(broyden)= 0.23687E-01
rms(prec ) = 0.24633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
9.6311 4.0458 4.0458 3.5507 3.5507 2.9263 2.9263 1.8195 1.8195 1.1922
1.1922 1.1359 1.1359 1.0830 1.0830 0.8661 0.8661 0.9781 0.9781 0.8236
0.8236 0.7166 0.7166 0.5001 0.5001 0.6182 0.6182 0.6246 0.6246 0.5824
0.5104 0.4906 0.4906 0.4025 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12458.14706321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.25897589
PAW double counting = 18266.22658020 -17709.70483361
entropy T*S EENTRO = 0.00195624
eigenvalues EBANDS = -776.11952881
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.33626212 eV
energy without entropy = -144.33821836 energy(sigma->0) = -144.33691420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1331930E+00 (-0.3579612E-02)
number of electron 135.9999999 magnetization 1.6456482
augmentation part -6.9013643 magnetization 0.0686021
Broyden mixing:
rms(total) = 0.15895E-01 rms(broyden)= 0.15895E-01
rms(prec ) = 0.16595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
9.7665 4.2316 3.3080 3.2828 3.2828 3.3970 3.3970 1.6567 1.6567 1.8663
1.8663 0.9568 0.9568 1.2272 1.1011 1.1011 0.9774 0.9774 0.9670 0.9670
0.7752 0.7752 0.6629 0.6629 0.6893 0.6893 0.5060 0.5060 0.6015 0.6015
0.5526 0.5526 0.4703 0.4703 0.4002 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12457.83743708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.37021939
PAW double counting = 18280.22132759 -17723.70220946
entropy T*S EENTRO = 0.00195451
eigenvalues EBANDS = -776.44847422
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46945508 eV
energy without entropy = -144.47140959 energy(sigma->0) = -144.47010658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1540779E+00 (-0.8865432E-02)
number of electron 135.9999999 magnetization 1.6399663
augmentation part -6.9015658 magnetization 0.0702312
Broyden mixing:
rms(total) = 0.68863E-02 rms(broyden)= 0.68827E-02
rms(prec ) = 0.77139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
9.8888 4.7330 3.9642 3.9642 3.3120 3.3120 2.8217 1.6710 1.6710 2.0743
1.6016 1.6016 0.9223 0.9223 1.0992 1.0992 0.9728 0.9728 0.9721 0.9721
0.8939 0.8939 0.7029 0.7029 0.6391 0.6391 0.5079 0.5079 0.6502 0.6502
0.5878 0.5878 0.5376 0.4567 0.4567 0.4011 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12457.19854255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.48883802
PAW double counting = 18299.39038263 -17742.87592967
entropy T*S EENTRO = 0.00189743
eigenvalues EBANDS = -777.11810579
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.62353300 eV
energy without entropy = -144.62543043 energy(sigma->0) = -144.62416548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.9438567E-01 (-0.1484077E-01)
number of electron 135.9999999 magnetization 1.6338639
augmentation part -6.9015928 magnetization 0.0676978
Broyden mixing:
rms(total) = 0.10687E-01 rms(broyden)= 0.10682E-01
rms(prec ) = 0.12759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
9.9162 4.9969 4.1412 4.1412 3.3127 3.3127 2.4729 2.4729 1.6513 1.6513
1.5869 1.5869 0.8872 0.8872 1.0970 1.0970 0.9697 0.9697 0.9202 0.9202
0.9585 0.9585 0.6446 0.6446 0.6839 0.6839 0.6957 0.5127 0.5127 0.6393
0.5905 0.5905 0.5524 0.4528 0.4528 0.4253 0.4081 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12455.88875527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.56205608
PAW double counting = 18309.99978834 -17753.48407086
entropy T*S EENTRO = 0.00179162
eigenvalues EBANDS = -778.45021938
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.71791867 eV
energy without entropy = -144.71971029 energy(sigma->0) = -144.71851588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4646677E-02 (-0.1643589E-02)
number of electron 135.9999999 magnetization 1.6309712
augmentation part -6.9014845 magnetization 0.0658557
Broyden mixing:
rms(total) = 0.11457E-01 rms(broyden)= 0.11455E-01
rms(prec ) = 0.13253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
9.9325 5.2246 4.2575 4.2575 3.2926 3.2926 2.4256 2.4256 1.6399 1.6399
1.5693 1.5693 0.8391 0.8391 1.0823 1.0823 0.9732 0.9732 1.0213 1.0213
0.8781 0.8781 0.5967 0.5967 0.6900 0.6900 0.6031 0.6031 0.4885 0.4885
0.6479 0.6479 0.5908 0.5908 0.5464 0.4547 0.4547 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12455.07055048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.57264948
PAW double counting = 18314.20421354 -17757.68630656
entropy T*S EENTRO = 0.00193247
eigenvalues EBANDS = -779.26480781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.72256535 eV
energy without entropy = -144.72449782 energy(sigma->0) = -144.72320951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1309948E-01 (-0.8904703E-03)
number of electron 135.9999999 magnetization 1.6296913
augmentation part -6.9014176 magnetization 0.0645204
Broyden mixing:
rms(total) = 0.11909E-01 rms(broyden)= 0.11907E-01
rms(prec ) = 0.13627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
9.9264 5.3739 4.3551 4.3551 3.3005 3.3005 2.3770 2.3770 1.6298 1.6298
1.4754 1.4754 0.7952 0.7952 1.0700 1.0700 0.9674 0.9674 1.0767 1.0767
0.8245 0.8245 0.8438 0.8438 0.6527 0.6527 0.6845 0.6845 0.5020 0.5020
0.6514 0.6514 0.5914 0.5914 0.5414 0.4522 0.4522 0.4010 0.4010 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12454.37822135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.58736841
PAW double counting = 18319.70973174 -17763.19116672
entropy T*S EENTRO = 0.00211475
eigenvalues EBANDS = -779.95635780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.73566483 eV
energy without entropy = -144.73777958 energy(sigma->0) = -144.73636974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.9577153E-02 (-0.7335523E-03)
number of electron 135.9999999 magnetization 1.6294610
augmentation part -6.9014719 magnetization 0.0641839
Broyden mixing:
rms(total) = 0.12363E-01 rms(broyden)= 0.12361E-01
rms(prec ) = 0.13845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
9.9160 5.5030 4.4245 4.4245 3.3189 3.3189 2.3862 2.3862 1.6182 1.6182
1.4831 1.4831 0.8975 0.8975 1.0911 1.0911 0.9497 0.9497 1.0289 1.0289
0.9204 0.9204 0.8810 0.8810 0.6779 0.6779 0.6273 0.6273 0.5131 0.5131
0.6671 0.6470 0.5871 0.5871 0.5509 0.4694 0.4694 0.4829 0.4829 0.3955
0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12453.68014686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.60126729
PAW double counting = 18324.15440209 -17767.63468578
entropy T*S EENTRO = 0.00227787
eigenvalues EBANDS = -780.65142497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.74524198 eV
energy without entropy = -144.74751985 energy(sigma->0) = -144.74600127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1277577E-01 (-0.1559947E-02)
number of electron 135.9999999 magnetization 1.6292224
augmentation part -6.9014777 magnetization 0.0648028
Broyden mixing:
rms(total) = 0.13840E-01 rms(broyden)= 0.13839E-01
rms(prec ) = 0.15351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
9.9116 5.5039 4.4464 4.4464 3.3237 3.3237 2.3947 2.3947 1.6179 1.6179
1.4917 1.4917 0.9187 0.9187 1.0907 1.0907 0.9294 0.9294 0.9353 0.9353
1.0177 1.0177 0.8920 0.8920 0.1511 0.5167 0.5167 0.6770 0.6770 0.6193
0.6193 0.6687 0.6458 0.5857 0.5857 0.5535 0.4833 0.4833 0.4785 0.4785
0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12453.11017073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.61410027
PAW double counting = 18328.37145526 -17771.85116700
entropy T*S EENTRO = 0.00242210
eigenvalues EBANDS = -781.22206007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.75801775 eV
energy without entropy = -144.76043985 energy(sigma->0) = -144.75882512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4487120E-02 (-0.5034349E-03)
number of electron 135.9999999 magnetization 1.6287684
augmentation part -6.9017831 magnetization 0.0640350
Broyden mixing:
rms(total) = 0.14644E-01 rms(broyden)= 0.14644E-01
rms(prec ) = 0.16094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
9.9111 5.5073 4.4619 4.4619 3.3223 3.3223 2.4022 2.4022 1.6189 1.6189
1.4854 1.4854 0.9279 0.9279 1.0953 1.0953 0.9242 0.9242 0.9407 0.9407
1.0205 1.0205 0.8880 0.8880 0.2566 0.2566 0.6743 0.6743 0.6238 0.6238
0.5157 0.5157 0.6737 0.6438 0.5887 0.5887 0.5477 0.4803 0.4803 0.4733
0.4733 0.3957 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12453.43538640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.60795984
PAW double counting = 18326.78475522 -17770.26501311
entropy T*S EENTRO = 0.00234544
eigenvalues EBANDS = -780.89787490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.75353063 eV
energy without entropy = -144.75587607 energy(sigma->0) = -144.75431244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2559909E-02 (-0.1082457E-03)
number of electron 135.9999999 magnetization 1.6289500
augmentation part -6.9016821 magnetization 0.0645288
Broyden mixing:
rms(total) = 0.14599E-01 rms(broyden)= 0.14599E-01
rms(prec ) = 0.16122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
9.8660 5.5248 4.5416 4.5416 3.3583 3.3583 2.4360 2.4360 1.6243 1.6243
1.5049 1.5049 1.0014 1.0014 1.1788 1.1788 0.9400 0.9400 0.9419 0.9419
0.6149 0.6149 0.9614 0.9614 0.8221 0.8221 0.6536 0.6536 0.6849 0.6849
0.6507 0.6507 0.5119 0.5119 0.5847 0.5847 0.5453 0.4968 0.4968 0.4722
0.4722 0.3987 0.3987 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12453.28116979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.61057570
PAW double counting = 18328.31526169 -17771.79536103
entropy T*S EENTRO = 0.00238647
eigenvalues EBANDS = -781.05223513
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.75609054 eV
energy without entropy = -144.75847701 energy(sigma->0) = -144.75688603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2158851E-02 (-0.7729673E-04)
number of electron 135.9999999 magnetization 1.6258308
augmentation part -6.9016845 magnetization 0.0615484
Broyden mixing:
rms(total) = 0.14701E-01 rms(broyden)= 0.14701E-01
rms(prec ) = 0.16228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
9.6579 4.8558 4.8558 5.5879 3.3111 3.3111 1.8776 1.8776 2.2427 2.2427
0.7598 0.7598 1.3595 1.3595 1.0577 1.0577 0.6647 0.6647 1.1358 1.1358
0.1743 0.4822 0.4822 0.6556 0.6556 0.7835 0.7835 0.4913 0.4913 0.4639
0.4639 0.3645 0.3645 0.3948 0.6609 0.6609 0.6393 0.6393 0.5692 0.5692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12453.17952263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.61255974
PAW double counting = 18329.17743461 -17772.65742604
entropy T*S EENTRO = 0.00241041
eigenvalues EBANDS = -781.15418896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.75824939 eV
energy without entropy = -144.76065980 energy(sigma->0) = -144.75905286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2193074E-02 (-0.1087968E-03)
number of electron 135.9999999 magnetization 1.6186336
augmentation part -6.9016543 magnetization 0.0552564
Broyden mixing:
rms(total) = 0.14530E-01 rms(broyden)= 0.14530E-01
rms(prec ) = 0.16009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
9.6582 5.6532 4.7333 4.7333 3.2605 3.2605 1.8604 1.8604 2.2508 2.2508
1.1900 1.1900 1.3409 1.3409 1.0843 1.0843 0.2252 1.1391 1.1391 0.5130
0.5130 0.7999 0.7999 0.6768 0.6768 0.4842 0.4842 0.6676 0.6676 0.6179
0.6179 0.5005 0.5005 0.5862 0.5862 0.4546 0.4546 0.4188 0.4188 0.3794
0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12452.99067192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.61562526
PAW double counting = 18329.66120938 -17773.14084295
entropy T*S EENTRO = 0.00245965
eigenvalues EBANDS = -781.34257434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.76044246 eV
energy without entropy = -144.76290212 energy(sigma->0) = -144.76126235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7881061E-02 (-0.1222495E-02)
number of electron 135.9999999 magnetization 1.6219701
augmentation part -6.9016343 magnetization 0.0577620
Broyden mixing:
rms(total) = 0.12283E-01 rms(broyden)= 0.12283E-01
rms(prec ) = 0.13311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
9.6241 5.7219 4.6816 4.6816 3.3235 3.3235 1.8488 1.8488 2.3014 2.3014
1.2608 1.2608 0.6281 1.4133 1.4133 1.0119 1.0119 1.1347 1.1347 0.4946
0.4946 0.7145 0.7145 0.7866 0.7866 0.5075 0.5075 0.6930 0.5653 0.5653
0.6386 0.6386 0.4687 0.4687 0.4298 0.4298 0.3714 0.3714 0.5968 0.5968
0.4266 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12452.63712562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.61864879
PAW double counting = 18328.54336586 -17772.02192390
entropy T*S EENTRO = 0.00259501
eigenvalues EBANDS = -781.68642693
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.75256140 eV
energy without entropy = -144.75515642 energy(sigma->0) = -144.75342641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5759330E-02 (-0.1725758E-03)
number of electron 135.9999999 magnetization 1.6128299
augmentation part -6.9016162 magnetization 0.0481857
Broyden mixing:
rms(total) = 0.12284E-01 rms(broyden)= 0.12283E-01
rms(prec ) = 0.13650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
9.6852 6.2081 4.5804 4.5804 3.3854 3.3854 2.4088 2.4088 1.1712 1.7355
1.7355 1.4696 1.4696 1.5502 1.5502 0.9104 0.9104 1.1410 1.1410 0.4671
0.4671 0.9287 0.8295 0.8295 0.7418 0.7418 0.6863 0.6863 0.4976 0.4976
0.6420 0.6420 0.4778 0.4778 0.3717 0.3717 0.4442 0.4442 0.4463 0.4463
0.5848 0.5848 0.5772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12452.68524281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.62250565
PAW double counting = 18329.79982837 -17773.27911608
entropy T*S EENTRO = 0.00258385
eigenvalues EBANDS = -781.63947138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.75832073 eV
energy without entropy = -144.76090458 energy(sigma->0) = -144.75918202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3353877E-01 (-0.7456817E-02)
number of electron 135.9999999 magnetization 1.6182477
augmentation part -6.9015502 magnetization 0.0534147
Broyden mixing:
rms(total) = 0.89045E-02 rms(broyden)= 0.89041E-02
rms(prec ) = 0.10394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
9.6956 6.3852 4.5820 4.5820 3.4486 3.4486 2.4483 2.4483 1.2284 1.5920
1.5920 1.6039 1.6039 1.5940 1.5940 0.9802 0.9802 1.1174 1.1174 1.0601
0.4659 0.4659 0.7470 0.7470 0.8321 0.8321 0.4984 0.4984 0.6867 0.6867
0.6903 0.6903 0.4862 0.4862 0.3643 0.3643 0.4455 0.4455 0.4169 0.4925
0.4925 0.6121 0.5596 0.5596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12452.69708538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.60583370
PAW double counting = 18329.31108227 -17772.79038914
entropy T*S EENTRO = 0.00253949
eigenvalues EBANDS = -781.61069847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.72478196 eV
energy without entropy = -144.72732146 energy(sigma->0) = -144.72562846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4315073E-01 (-0.3052377E-02)
number of electron 135.9999999 magnetization 1.6155368
augmentation part -6.9015298 magnetization 0.0464577
Broyden mixing:
rms(total) = 0.64206E-02 rms(broyden)= 0.64199E-02
rms(prec ) = 0.80090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
7.8562 4.3767 4.3767 3.5899 3.5899 1.8637 2.3469 1.5757 1.5757 1.7955
1.7955 1.1689 1.1689 1.3218 1.3218 1.1403 1.1403 1.1212 0.4538 0.4538
0.8308 0.8308 0.4875 0.4875 0.7188 0.7188 0.6286 0.6286 0.6282 0.6282
0.4468 0.4468 0.3745 0.3745 0.4437 0.4437 0.4722 0.4722 0.5761 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12452.76544438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.57748573
PAW double counting = 18325.57371431 -17769.05250422
entropy T*S EENTRO = 0.00251816
eigenvalues EBANDS = -781.52803233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.68163123 eV
energy without entropy = -144.68414939 energy(sigma->0) = -144.68247062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3428862E-01 (-0.1450051E-02)
number of electron 135.9999999 magnetization 1.6160413
augmentation part -6.9014863 magnetization 0.0452395
Broyden mixing:
rms(total) = 0.60402E-02 rms(broyden)= 0.60394E-02
rms(prec ) = 0.72986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
7.8327 4.7588 4.7588 3.6864 3.6864 1.7945 1.7945 1.1783 2.0212 1.9037
1.9037 1.3359 1.3359 1.0951 1.0951 1.1541 1.1541 1.1936 0.4556 0.4556
0.8936 0.8936 0.4740 0.4740 0.7112 0.7112 0.6429 0.6429 0.7122 0.7122
0.3195 0.4392 0.4392 0.4715 0.4715 0.3542 0.3812 0.6435 0.5390 0.5390
0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9008.57781527
-Hartree energ DENC = -12453.02031565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.55031146
PAW double counting = 18317.73221855 -17761.21003626
entropy T*S EENTRO = 0.00252103
eigenvalues EBANDS = -781.26702178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.64734262 eV
energy without entropy = -144.64986364 energy(sigma->0) = -144.64818296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------