vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 13:39:17
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.671 0.169 0.572- 8 2.30 17 2.52
2 0.698 0.196 0.960- 11 1.94
3 0.824 0.340 0.555- 17 1.20
4 0.210 0.868 0.820-
5 0.331 0.213 0.617- 8 1.52 16 1.64 25 2.07 6 2.52
6 0.476 0.273 0.796- 5 2.52
7 0.419 0.605 0.550- 27 0.87
8 0.436 0.230 0.502- 16 0.74 25 1.42 5 1.52 26 1.61 1 2.30 17 2.56
9 0.836 0.652 0.486- 33 1.95 20 2.35
10 0.644 0.576 0.113-
11 0.729 0.105 0.893- 2 1.94 15 2.15 19 2.40
12 0.091 0.510 0.432- 27 2.58
13 0.070 0.618 0.076-
14 0.236 0.680 0.718- 23 1.55 20 2.31
15 0.853 0.077 0.722- 19 0.34 11 2.15
16 0.350 0.236 0.473- 25 0.70 8 0.74 26 1.56 5 1.64
17 0.716 0.296 0.552- 3 1.20 1 2.52 8 2.56
18 0.135 0.070 0.241-
19 0.894 0.074 0.713- 15 0.34 11 2.40
20 0.078 0.717 0.548- 33 1.84 23 2.09 14 2.31 9 2.35
21 0.375 0.488 0.887-
22 0.398 0.982 0.284-
23 0.034 0.678 0.726- 14 1.55 20 2.09
24 0.579 0.328 0.297- 26 2.50
25 0.277 0.234 0.434- 16 0.70 8 1.42 26 1.66 5 2.07
26 0.458 0.215 0.357- 16 1.56 8 1.61 25 1.66 24 2.50
27 0.316 0.587 0.539- 7 0.87 12 2.58
28 0.109 0.026 0.009-
29 0.636 0.466 0.363- 31 2.09
30 0.990 0.896 0.264-
31 0.765 0.497 0.524- 29 2.09
32 0.633 0.977 0.606-
33 0.869 0.750 0.490- 20 1.84 9 1.95
34 0.089 0.502 0.981-
35 0.707 0.824 0.880-
-----------------------------------------------------------------------------
| |
| 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)
0.670666520 0.168956950 0.572027850
0.698427000 0.195817650 0.959506850
0.823572300 0.339511820 0.554840100
0.210035170 0.867653630 0.820013980
0.330623130 0.213098060 0.617434490
0.475510510 0.272632140 0.796411900
0.418790050 0.605355110 0.549954880
0.435548820 0.230340140 0.502126120
0.835653360 0.651992140 0.485790120
0.644489320 0.575970800 0.113494790
0.729402990 0.105058670 0.892959480
0.091311110 0.509908310 0.431666410
0.069628970 0.617575970 0.075914550
0.235574850 0.680368390 0.717623180
0.853115630 0.077111930 0.722167600
0.350237030 0.236395320 0.473028390
0.715888250 0.295565320 0.551890200
0.135174820 0.069662060 0.241193530
0.894371680 0.073966510 0.713015860
0.077633100 0.716609650 0.548267650
0.375266550 0.487749190 0.887207730
0.397663850 0.981913280 0.284109200
0.034190470 0.678377800 0.726073560
0.579003900 0.328352810 0.296753540
0.277454270 0.234281470 0.433979050
0.458291280 0.215063760 0.357143690
0.316293940 0.587306300 0.538845060
0.108661100 0.026219210 0.008652520
0.635562080 0.465856400 0.363458090
0.989576120 0.896055710 0.263533880
0.765269190 0.496532480 0.523562100
0.632801810 0.977180260 0.605957700
0.869280860 0.750053560 0.490222620
0.088774080 0.501885640 0.981356910
0.706735490 0.823903630 0.880370790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.67066652 0.16895695 0.57202785
0.69842700 0.19581765 0.95950685
0.82357230 0.33951182 0.55484010
0.21003517 0.86765363 0.82001398
0.33062313 0.21309806 0.61743449
0.47551051 0.27263214 0.79641190
0.41879005 0.60535511 0.54995488
0.43554882 0.23034014 0.50212612
0.83565336 0.65199214 0.48579012
0.64448932 0.57597080 0.11349479
0.72940299 0.10505867 0.89295948
0.09131111 0.50990831 0.43166641
0.06962897 0.61757597 0.07591455
0.23557485 0.68036839 0.71762318
0.85311563 0.07711193 0.72216760
0.35023703 0.23639532 0.47302839
0.71588825 0.29556532 0.55189020
0.13517482 0.06966206 0.24119353
0.89437168 0.07396651 0.71301586
0.07763310 0.71660965 0.54826765
0.37526655 0.48774919 0.88720773
0.39766385 0.98191328 0.28410920
0.03419047 0.67837780 0.72607356
0.57900390 0.32835281 0.29675354
0.27745427 0.23428147 0.43397905
0.45829128 0.21506376 0.35714369
0.31629394 0.58730630 0.53884506
0.10866110 0.02621921 0.00865252
0.63556208 0.46585640 0.36345809
0.98957612 0.89605571 0.26353388
0.76526919 0.49653248 0.52356210
0.63280181 0.97718026 0.60595770
0.86928086 0.75005356 0.49022262
0.08877408 0.50188564 0.98135691
0.70673549 0.82390363 0.88037079
position of ions in cartesian coordinates (Angst):
5.13938461 3.32221740 6.19921454
5.35211594 3.85038203 10.39842521
6.31111689 6.67585487 6.01294642
1.60952051 17.06076009 8.88670470
2.53359811 4.19016846 6.69129810
3.64388459 5.36079303 8.63092283
3.20923003 11.90315806 5.96000402
3.33765416 4.52920121 5.44167132
6.40369526 12.82018665 5.26463384
4.93878611 11.32537144 1.22997255
5.58948805 2.06577913 9.67723405
0.69972617 10.02637809 4.67808112
0.53357376 12.14345806 0.82270572
1.80523363 13.37815169 7.77706898
6.53751038 1.51625959 7.82631804
2.68390138 4.64826482 5.12633165
5.48592325 5.81173044 5.98097759
1.03585816 1.36977205 2.61387699
6.85365962 1.45441088 7.72713826
0.59491021 14.09076721 5.94171907
2.87570510 9.59066110 9.61490084
3.04733785 19.30745902 3.07896527
0.26200499 13.33901052 7.86864795
4.43696479 6.45643414 3.21599527
2.12615982 4.60669997 4.70314380
3.51193191 4.22882022 3.87045903
2.42379209 11.54826251 5.83960401
0.83268088 0.51555095 0.09376961
4.87037578 9.16018098 3.93888982
7.58322077 17.61923303 2.85598518
5.86433433 9.76336781 5.67397860
4.84922355 19.21439317 6.56692114
6.66138616 14.74837816 5.31266999
0.68028465 9.86862753 10.63521999
5.41578473 16.20049947 9.54080715
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 1054 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1580880E+04 (-0.3866919E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2473.24647499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.69006292
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00069821
eigenvalues EBANDS = -214.49447769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1580.88017100 eV
energy without entropy = 1580.87947279 energy(sigma->0) = 1580.87993827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.7145122E+03 (-0.6855774E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2473.24647499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.69006292
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01582996
eigenvalues EBANDS = -929.02179295
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 866.36798749 eV
energy without entropy = 866.35215753 energy(sigma->0) = 866.36271084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.2056172E+03 (-0.1985017E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2473.24647499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.69006292
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01172684
eigenvalues EBANDS = -1134.61145873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 660.75076492 eV
energy without entropy = 660.76249175 energy(sigma->0) = 660.75467386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2586560E+02 (-0.2543398E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2473.24647499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.69006292
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03168872
eigenvalues EBANDS = -1160.45710054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 634.88516122 eV
energy without entropy = 634.91684994 energy(sigma->0) = 634.89572413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1340251E+01 (-0.1321657E+01)
number of electron 136.0000033 magnetization 0.1405723
augmentation part -8.6863895 magnetization -0.1885175
Broyden mixing:
rms(total) = 0.16574E+03 rms(broyden)= 0.16574E+03
rms(prec ) = 0.16582E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2473.24647499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.69006292
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03108444
eigenvalues EBANDS = -1161.79795553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 633.54491051 eV
energy without entropy = 633.57599495 energy(sigma->0) = 633.55527199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.4305919E+02 (-0.2146366E+03)
number of electron 136.0000018 magnetization 0.0933044
augmentation part -7.0659452 magnetization 0.3366457
Broyden mixing:
rms(total) = 0.35655E+02 rms(broyden)= 0.35654E+02
rms(prec ) = 0.36197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2910.33006561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.39113336
PAW double counting = 3029420.70958141 -3028866.67449375
entropy T*S EENTRO = 0.00892899
eigenvalues EBANDS = -686.86060201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.60410146 eV
energy without entropy = 676.59517247 energy(sigma->0) = 676.60112513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.3558388E+01 (-0.1430384E+03)
number of electron 135.9999976 magnetization 0.0658017
augmentation part -8.2544451 magnetization 0.1931026
Broyden mixing:
rms(total) = 0.30078E+02 rms(broyden)= 0.30078E+02
rms(prec ) = 0.31037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
1.1294 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2676.88210545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.11776482
PAW double counting = 2139999.46207650 -2139445.23654676
entropy T*S EENTRO = -0.01752702
eigenvalues EBANDS = -915.18752841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 680.16248982 eV
energy without entropy = 680.18001684 energy(sigma->0) = 680.16833216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.9099419E+02 (-0.1579810E+03)
number of electron 136.0000013 magnetization 0.0683017
augmentation part -7.3889863 magnetization -0.2499976
Broyden mixing:
rms(total) = 0.28813E+02 rms(broyden)= 0.28813E+02
rms(prec ) = 0.29123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5905
1.1594 0.5362 0.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2707.85406073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.96289990
PAW double counting = 2566487.58379633 -2565934.07375421
entropy T*S EENTRO = -0.01339515
eigenvalues EBANDS = -791.66489179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.15668033 eV
energy without entropy = 771.17007548 energy(sigma->0) = 771.16114538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2736074E+02 (-0.4073840E+02)
number of electron 136.0000031 magnetization 0.0585332
augmentation part -7.4156821 magnetization -0.0114547
Broyden mixing:
rms(total) = 0.25964E+02 rms(broyden)= 0.25964E+02
rms(prec ) = 0.26344E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4933
1.1564 0.5457 0.1355 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2704.10370356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.80710034
PAW double counting = 2622637.26705840 -2622083.88574867
entropy T*S EENTRO = -0.00802978
eigenvalues EBANDS = -822.80842167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.79594016 eV
energy without entropy = 743.80396994 energy(sigma->0) = 743.79861675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2761945E+01 (-0.4046430E+01)
number of electron 136.0000030 magnetization 0.1122338
augmentation part -7.4342344 magnetization 0.1962935
Broyden mixing:
rms(total) = 0.29453E+02 rms(broyden)= 0.29453E+02
rms(prec ) = 0.29826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
1.2397 0.4009 0.6107 0.3147 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2717.01682256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.19829693
PAW double counting = 2599074.15782349 -2598521.03759507
entropy T*S EENTRO = 0.04728657
eigenvalues EBANDS = -813.06028577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.03399551 eV
energy without entropy = 740.98670894 energy(sigma->0) = 741.01823332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3550981E+02 (-0.6705818E+01)
number of electron 136.0000031 magnetization 0.2642554
augmentation part -7.3439772 magnetization 0.0933834
Broyden mixing:
rms(total) = 0.25761E+02 rms(broyden)= 0.25761E+02
rms(prec ) = 0.26319E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
1.2391 0.7263 0.6501 0.4319 0.4319 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2736.52042742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.60051925
PAW double counting = 2652281.32012255 -2651727.83475533
entropy T*S EENTRO = -0.03179632
eigenvalues EBANDS = -828.95032630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.52418372 eV
energy without entropy = 705.55598004 energy(sigma->0) = 705.53478249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4825758E+02 (-0.1226267E+02)
number of electron 136.0000036 magnetization 0.4841096
augmentation part -7.3717958 magnetization 0.4970326
Broyden mixing:
rms(total) = 0.25928E+02 rms(broyden)= 0.25928E+02
rms(prec ) = 0.26786E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
1.0438 1.2247 0.6793 0.5329 0.5329 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2715.03782453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.61268936
PAW double counting = 2631811.14613624 -2631256.77935284
entropy T*S EENTRO = -0.01363942
eigenvalues EBANDS = -898.57791518
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 657.26660071 eV
energy without entropy = 657.28024012 energy(sigma->0) = 657.27114718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2010070E+02 (-0.8421748E+01)
number of electron 136.0000043 magnetization 1.5335217
augmentation part -7.2942088 magnetization 0.8254398
Broyden mixing:
rms(total) = 0.27156E+02 rms(broyden)= 0.27156E+02
rms(prec ) = 0.27784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8031
1.7665 1.0329 1.0329 0.7462 0.7462 0.3567 0.3567 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2694.42719735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.71974148
PAW double counting = 2510632.15313376 -2510076.64206383
entropy T*S EENTRO = -0.02403632
eigenvalues EBANDS = -939.31607546
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.16590510 eV
energy without entropy = 637.18994143 energy(sigma->0) = 637.17391721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.3541474E+03 (-0.5716014E+02)
number of electron 136.0000054 magnetization 1.6906285
augmentation part -6.5813143 magnetization 2.7769384
Broyden mixing:
rms(total) = 0.40115E+02 rms(broyden)= 0.40114E+02
rms(prec ) = 0.41728E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7360
1.8559 1.0473 1.0473 0.7491 0.7491 0.3564 0.3564 0.3855 0.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2720.83257270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.80350449
PAW double counting = 2311320.30352986 -2310761.42624824
entropy T*S EENTRO = 0.02200065
eigenvalues EBANDS = -1279.38654657
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.01854430 eV
energy without entropy = 282.99654365 energy(sigma->0) = 283.01121075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.8796002E+02 (-0.3306429E+02)
number of electron 136.0000056 magnetization 1.6575650
augmentation part -6.5437938 magnetization 3.5264897
Broyden mixing:
rms(total) = 0.41151E+02 rms(broyden)= 0.41151E+02
rms(prec ) = 0.43032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
1.8559 1.0478 1.0478 0.7466 0.7466 0.3876 0.3558 0.3558 0.0495 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2716.93989713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.61581793
PAW double counting = 2295774.41674989 -2295214.57678501
entropy T*S EENTRO = -0.03475464
eigenvalues EBANDS = -1376.33285769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 195.05852328 eV
energy without entropy = 195.09327792 energy(sigma->0) = 195.07010816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2151430E+02 (-0.2916523E+01)
number of electron 136.0000057 magnetization 1.6214491
augmentation part -6.5499754 magnetization 2.9157470
Broyden mixing:
rms(total) = 0.40531E+02 rms(broyden)= 0.40531E+02
rms(prec ) = 0.42410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.9721 1.0691 1.0691 0.6936 0.6936 0.3269 0.3269 0.3550 0.3550 0.3506
0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2713.81023273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.91891910
PAW double counting = 2284887.04791688 -2284327.28601454
entropy T*S EENTRO = -0.05413791
eigenvalues EBANDS = -1357.54767195
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 216.57282644 eV
energy without entropy = 216.62696435 energy(sigma->0) = 216.59087241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1435076E+03 (-0.6673221E+01)
number of electron 136.0000058 magnetization 1.6708415
augmentation part -6.8663649 magnetization 2.6566800
Broyden mixing:
rms(total) = 0.41533E+02 rms(broyden)= 0.41533E+02
rms(prec ) = 0.42817E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
1.9959 1.0639 1.0639 0.6920 0.6920 0.3411 0.3411 0.3554 0.3554 0.3528
0.2168 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2692.29547795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.20241979
PAW double counting = 2183796.07797457 -2183236.59323189
entropy T*S EENTRO = 0.00981667
eigenvalues EBANDS = -1237.05810746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.08043994 eV
energy without entropy = 360.07062327 energy(sigma->0) = 360.07716772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1277431E+02 (-0.1457438E+01)
number of electron 136.0000059 magnetization 1.6534835
augmentation part -6.8987450 magnetization 2.6611232
Broyden mixing:
rms(total) = 0.43019E+02 rms(broyden)= 0.43019E+02
rms(prec ) = 0.44288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5882
2.0101 1.0665 1.0665 0.6912 0.6912 0.3431 0.3431 0.3550 0.3550 0.3524
0.2201 0.0761 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2693.71731286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.43328496
PAW double counting = 2159771.89591749 -2159212.23029980
entropy T*S EENTRO = -0.00310519
eigenvalues EBANDS = -1251.34767319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 347.30612728 eV
energy without entropy = 347.30923247 energy(sigma->0) = 347.30716234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.7715283E+01 (-0.1407805E+00)
number of electron 136.0000059 magnetization 1.4281751
augmentation part -6.9024672 magnetization 2.3945049
Broyden mixing:
rms(total) = 0.42943E+02 rms(broyden)= 0.42943E+02
rms(prec ) = 0.44190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5750
1.8842 1.0422 1.0422 0.6981 0.6981 0.3617 0.3540 0.3540 0.3144 0.3144
0.2842 0.2842 0.2088 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2692.88859063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.17285292
PAW double counting = 2159082.92797362 -2158523.31345255
entropy T*S EENTRO = 0.00423549
eigenvalues EBANDS = -1243.67778835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 355.02141045 eV
energy without entropy = 355.01717496 energy(sigma->0) = 355.01999862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1141583E+03 (-0.5225576E+01)
number of electron 136.0000054 magnetization 1.3356118
augmentation part -7.0126608 magnetization 0.9671224
Broyden mixing:
rms(total) = 0.40894E+02 rms(broyden)= 0.40894E+02
rms(prec ) = 0.41844E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5719
1.6994 1.0762 1.0762 0.5868 0.6898 0.6898 0.3720 0.3720 0.3913 0.3503
0.3503 0.2282 0.2282 0.2340 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2680.92850739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.78444215
PAW double counting = 2138192.17689548 -2137633.33676208
entropy T*S EENTRO = -0.01345570
eigenvalues EBANDS = -1133.07591576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.17969820 eV
energy without entropy = 469.19315389 energy(sigma->0) = 469.18418343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1101278E+02 (-0.2207140E+01)
number of electron 136.0000053 magnetization 1.3446231
augmentation part -7.0620251 magnetization 1.1424333
Broyden mixing:
rms(total) = 0.41167E+02 rms(broyden)= 0.41167E+02
rms(prec ) = 0.42053E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5702
1.8534 1.0660 1.0660 0.6841 0.6841 0.5144 0.5144 0.4117 0.3458 0.3458
0.3416 0.3416 0.2360 0.2360 0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2680.13334488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.39827088
PAW double counting = 2170656.40711877 -2170097.71980048
entropy T*S EENTRO = 0.02894240
eigenvalues EBANDS = -1120.13405217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 480.19247854 eV
energy without entropy = 480.16353615 energy(sigma->0) = 480.18283108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.9389376E+00 (-0.3133844E+00)
number of electron 136.0000053 magnetization 1.3527860
augmentation part -7.0694886 magnetization 1.1142681
Broyden mixing:
rms(total) = 0.41480E+02 rms(broyden)= 0.41480E+02
rms(prec ) = 0.42356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
1.8407 1.0784 1.0784 0.6779 0.6779 0.3973 0.3973 0.3088 0.4149 0.3439
0.3439 0.2384 0.2384 0.2951 0.2951 0.2634 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2679.88132516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.23656602
PAW double counting = 2164669.22320300 -2164110.53240594
entropy T*S EENTRO = 0.03012708
eigenvalues EBANDS = -1119.61350257
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 481.13141618 eV
energy without entropy = 481.10128910 energy(sigma->0) = 481.12137382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1444380E+02 (-0.2551281E+01)
number of electron 136.0000053 magnetization 1.4928552
augmentation part -7.0577693 magnetization 1.5727474
Broyden mixing:
rms(total) = 0.41728E+02 rms(broyden)= 0.41728E+02
rms(prec ) = 0.42635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5652
1.9502 1.0684 1.0684 0.6643 0.6643 0.6793 0.6793 0.4060 0.4060 0.4133
0.3426 0.3426 0.2388 0.2388 0.2416 0.2416 0.2637 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2677.53784122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.73407783
PAW double counting = 2178063.44974667 -2177504.65106848
entropy T*S EENTRO = 0.00141464
eigenvalues EBANDS = -1136.98244729
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 466.68761229 eV
energy without entropy = 466.68619765 energy(sigma->0) = 466.68714074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1547084E+02 (-0.1117368E+02)
number of electron 136.0000054 magnetization 1.5894537
augmentation part -7.0485040 magnetization 0.5950471
Broyden mixing:
rms(total) = 0.43053E+02 rms(broyden)= 0.43053E+02
rms(prec ) = 0.43942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
1.9694 1.0654 1.0654 0.7015 0.7015 0.6793 0.6793 0.4226 0.4226 0.4132
0.3429 0.3429 0.2416 0.2416 0.2738 0.2738 0.2406 0.2406 0.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2688.40101035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.24305272
PAW double counting = 2112394.60330279 -2111835.56956679
entropy T*S EENTRO = 0.00373108
eigenvalues EBANDS = -1123.37683494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 482.15845485 eV
energy without entropy = 482.15472377 energy(sigma->0) = 482.15721115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1572139E+02 (-0.1925631E+01)
number of electron 136.0000055 magnetization 0.4062519
augmentation part -7.0591465 magnetization -1.1154821
Broyden mixing:
rms(total) = 0.43289E+02 rms(broyden)= 0.43289E+02
rms(prec ) = 0.44160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
1.5988 1.5988 1.0963 1.0963 0.8072 0.8072 0.6603 0.6603 0.4820 0.4820
0.2436 0.2436 0.3654 0.3654 0.4195 0.3389 0.3389 0.3064 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2694.46057381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.46616004
PAW double counting = 2083236.49636689 -2082677.40522485
entropy T*S EENTRO = 0.01456705
eigenvalues EBANDS = -1111.44101333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 497.87984770 eV
energy without entropy = 497.86528065 energy(sigma->0) = 497.87499202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3740967E+02 (-0.4214918E+02)
number of electron 136.0000055 magnetization -0.3118157
augmentation part -7.1207981 magnetization -0.0896715
Broyden mixing:
rms(total) = 0.38850E+02 rms(broyden)= 0.38850E+02
rms(prec ) = 0.39492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
1.8019 1.8019 1.1182 1.1182 0.9034 0.9034 0.6333 0.6333 0.5335 0.5335
0.3901 0.3901 0.2437 0.2437 0.4124 0.3443 0.3443 0.2439 0.2439 0.2825
0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2621.44612322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.86762855
PAW double counting = 2327008.61023805 -2326449.87066231
entropy T*S EENTRO = 0.00753159
eigenvalues EBANDS = -1136.28572582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 535.28951553 eV
energy without entropy = 535.28198393 energy(sigma->0) = 535.28700500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.5089823E+02 (-0.2139264E+02)
number of electron 136.0000049 magnetization -0.0372534
augmentation part -7.3610373 magnetization 0.7761738
Broyden mixing:
rms(total) = 0.39606E+02 rms(broyden)= 0.39606E+02
rms(prec ) = 0.40203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
1.8110 1.8110 1.1191 1.1191 0.9070 0.9070 0.6336 0.6336 0.5339 0.5339
0.3900 0.3900 0.2438 0.2438 0.4128 0.3442 0.3442 0.2438 0.2438 0.2795
0.2795 0.0227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2609.44835555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.68982120
PAW double counting = 2507517.69088385 -2506958.87413450
entropy T*S EENTRO = -0.01872305
eigenvalues EBANDS = -1151.61398619
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 586.18774915 eV
energy without entropy = 586.20647220 energy(sigma->0) = 586.19399016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2709311E+02 (-0.3677895E+01)
number of electron 136.0000050 magnetization -0.6060519
augmentation part -7.3358338 magnetization -0.3005054
Broyden mixing:
rms(total) = 0.42572E+02 rms(broyden)= 0.42572E+02
rms(prec ) = 0.43148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.8507 1.8507 1.1243 1.1243 0.9022 0.9022 0.6341 0.6341 0.5137 0.5137
0.3381 0.3381 0.2438 0.2438 0.3901 0.3901 0.3748 0.3427 0.3427 0.3361
0.3361 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2609.06961502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.44855888
PAW double counting = 2415598.01148873 -2415038.87114451
entropy T*S EENTRO = -0.01935862
eigenvalues EBANDS = -1157.65005711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 559.09464038 eV
energy without entropy = 559.11399899 energy(sigma->0) = 559.10109325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.8812826E+02 (-0.1355858E+02)
number of electron 136.0000046 magnetization -0.6457247
augmentation part -7.5998782 magnetization -0.6711760
Broyden mixing:
rms(total) = 0.37999E+02 rms(broyden)= 0.37999E+02
rms(prec ) = 0.38488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
1.8936 1.8936 1.1441 1.1441 0.8534 0.8534 0.6002 0.6002 0.6396 0.6396
0.5051 0.5051 0.4016 0.4016 0.2438 0.2438 0.3976 0.3575 0.3575 0.3136
0.3136 0.2448 0.2448 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2597.57391559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -200.17436728
PAW double counting = 2539645.67295745 -2539087.42457759
entropy T*S EENTRO = 0.02591056
eigenvalues EBANDS = -1114.44499727
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 647.22289606 eV
energy without entropy = 647.19698550 energy(sigma->0) = 647.21425921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3368620E+02 (-0.5093795E+01)
number of electron 136.0000046 magnetization -0.5019720
augmentation part -7.6880005 magnetization -0.0152795
Broyden mixing:
rms(total) = 0.35203E+02 rms(broyden)= 0.35203E+02
rms(prec ) = 0.35621E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
1.8349 1.8349 0.9739 0.9739 1.1886 1.1886 0.7672 0.7672 0.6079 0.6079
0.5159 0.5159 0.2438 0.2438 0.4071 0.4071 0.4027 0.4027 0.3229 0.3229
0.3357 0.3357 0.3162 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2612.47124957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.95873531
PAW double counting = 2589623.83345721 -2589066.26479224
entropy T*S EENTRO = 0.00791241
eigenvalues EBANDS = -1050.37938204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 680.90909625 eV
energy without entropy = 680.90118383 energy(sigma->0) = 680.90645878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.7940923E+02 (-0.2477279E+02)
number of electron 136.0000035 magnetization -1.1142048
augmentation part -7.6541632 magnetization -1.4842610
Broyden mixing:
rms(total) = 0.25280E+02 rms(broyden)= 0.25280E+02
rms(prec ) = 0.25519E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6583
1.8590 1.8590 1.0758 1.0758 1.3067 1.3067 0.7912 0.7912 0.5346 0.5346
0.5682 0.5682 0.4682 0.4682 0.2438 0.2438 0.3857 0.3857 0.4085 0.4085
0.3927 0.3294 0.3294 0.2446 0.2446 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2692.04801704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.38918711
PAW double counting = 2697522.37370268 -2696966.24819764
entropy T*S EENTRO = -0.02051543
eigenvalues EBANDS = -861.49134869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 760.31832255 eV
energy without entropy = 760.33883798 energy(sigma->0) = 760.32516103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5861173E+02 (-0.2179777E+02)
number of electron 136.0000012 magnetization -1.4714256
augmentation part -8.1011352 magnetization -1.0205711
Broyden mixing:
rms(total) = 0.13941E+02 rms(broyden)= 0.13941E+02
rms(prec ) = 0.14243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
1.8030 1.8030 1.1281 1.1281 1.4454 1.4454 0.7891 0.7891 0.6008 0.6008
0.4727 0.4727 0.5569 0.5569 0.2438 0.2438 0.3891 0.3891 0.4231 0.4231
0.3660 0.3660 0.3355 0.3355 0.3024 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2772.66434915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.76337965
PAW double counting = 3094281.31806707 -3093727.48733923
entropy T*S EENTRO = 0.00447083
eigenvalues EBANDS = -748.61930365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 818.93005201 eV
energy without entropy = 818.92558118 energy(sigma->0) = 818.92856173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1770262E+02 (-0.1552196E+02)
number of electron 135.9999980 magnetization -1.3478484
augmentation part -8.7038031 magnetization -1.8863060
Broyden mixing:
rms(total) = 0.11612E+02 rms(broyden)= 0.11612E+02
rms(prec ) = 0.12130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
1.8010 1.8010 1.4749 1.4749 1.1314 1.1314 0.7848 0.7848 0.6368 0.6368
0.4741 0.4741 0.5407 0.5407 0.2438 0.2438 0.3778 0.3778 0.3964 0.3964
0.4286 0.4286 0.3736 0.3306 0.3306 0.2446 0.2446 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2845.95281285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.03195450
PAW double counting = 3440493.26784388 -3439942.56979773
entropy T*S EENTRO = 0.01528769
eigenvalues EBANDS = -694.64302216
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.22743011 eV
energy without entropy = 801.21214242 energy(sigma->0) = 801.22233422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1478931E+01 (-0.4238936E+01)
number of electron 136.0000000 magnetization -1.3651034
augmentation part -8.3514791 magnetization -1.0644445
Broyden mixing:
rms(total) = 0.12828E+02 rms(broyden)= 0.12828E+02
rms(prec ) = 0.13208E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
1.7981 1.7981 1.4794 1.4794 1.1313 1.1313 0.7787 0.7787 0.6523 0.6523
0.4782 0.4782 0.5421 0.5421 0.2438 0.2438 0.4159 0.4159 0.3707 0.3707
0.4241 0.4241 0.3292 0.3292 0.3596 0.2446 0.2446 0.2970 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2818.74403439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.56891359
PAW double counting = 3413842.98352976 -3413291.98807906
entropy T*S EENTRO = 0.00900937
eigenvalues EBANDS = -715.08489846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.74849941 eV
energy without entropy = 799.73949004 energy(sigma->0) = 799.74549629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2799830E+01 (-0.7970702E+00)
number of electron 135.9999998 magnetization -1.2469686
augmentation part -8.3856721 magnetization -1.3047838
Broyden mixing:
rms(total) = 0.12044E+02 rms(broyden)= 0.12044E+02
rms(prec ) = 0.12459E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
1.7732 1.7732 1.4808 1.4808 1.1380 1.1380 0.7959 0.7959 0.7313 0.7313
0.5016 0.5016 0.4810 0.4810 0.2438 0.2438 0.5567 0.5567 0.3930 0.3930
0.3849 0.3849 0.4248 0.4248 0.3334 0.3334 0.2446 0.2446 0.3377 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2830.74036297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.36225341
PAW double counting = 3467978.22547252 -3467427.69930297
entropy T*S EENTRO = -0.00632602
eigenvalues EBANDS = -705.61044393
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.94866901 eV
energy without entropy = 796.95499502 energy(sigma->0) = 796.95077768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9160158E+01 (-0.1650583E+01)
number of electron 135.9999990 magnetization -0.9806460
augmentation part -8.5369344 magnetization -2.0118532
Broyden mixing:
rms(total) = 0.11766E+02 rms(broyden)= 0.11766E+02
rms(prec ) = 0.12180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.7488 1.7488 1.5290 1.5290 1.1577 1.1577 0.9248 0.9248 0.8038 0.8038
0.5794 0.5794 0.4818 0.4818 0.5685 0.5685 0.2438 0.2438 0.3888 0.3888
0.4399 0.4399 0.3945 0.3945 0.3301 0.3301 0.2446 0.2446 0.3195 0.3195
0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2843.94871670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.19484474
PAW double counting = 3510190.29208982 -3509640.44186265
entropy T*S EENTRO = 0.00755088
eigenvalues EBANDS = -693.06759119
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.78851122 eV
energy without entropy = 787.78096034 energy(sigma->0) = 787.78599426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1778246E+02 (-0.6153113E+01)
number of electron 135.9999978 magnetization -0.5904078
augmentation part -8.7035440 magnetization -0.5763633
Broyden mixing:
rms(total) = 0.11605E+02 rms(broyden)= 0.11605E+02
rms(prec ) = 0.12240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
1.7256 1.7256 1.5301 1.5301 1.1897 1.1897 1.1226 1.1226 0.8160 0.8160
0.6260 0.6260 0.4807 0.4807 0.2438 0.2438 0.5353 0.5353 0.3849 0.3849
0.4247 0.4247 0.4244 0.4244 0.3818 0.3818 0.3326 0.3326 0.2446 0.2446
0.3181 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2863.92540774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.96161944
PAW double counting = 3603180.53426395 -3602631.86620254
entropy T*S EENTRO = -0.02367949
eigenvalues EBANDS = -685.89318831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 770.00605222 eV
energy without entropy = 770.02973170 energy(sigma->0) = 770.01394538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1027098E+02 (-0.6824625E+01)
number of electron 135.9999985 magnetization -0.2555147
augmentation part -8.5041966 magnetization -0.9751688
Broyden mixing:
rms(total) = 0.10927E+02 rms(broyden)= 0.10927E+02
rms(prec ) = 0.11447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
1.7239 1.7239 1.5700 1.5700 1.2003 1.2003 1.3051 1.3051 0.8080 0.8080
0.6578 0.6578 0.6720 0.4826 0.4826 0.2438 0.2438 0.4629 0.4629 0.3881
0.3881 0.4661 0.4152 0.4152 0.4043 0.4043 0.3311 0.3311 0.2446 0.2446
0.3167 0.3167 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2858.32815170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.58252266
PAW double counting = 3588783.71784034 -3588235.33080030
entropy T*S EENTRO = 0.00485271
eigenvalues EBANDS = -677.34606975
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 780.27703443 eV
energy without entropy = 780.27218172 energy(sigma->0) = 780.27541686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6383570E+00 (-0.3193200E+01)
number of electron 135.9999992 magnetization 0.2182370
augmentation part -8.2996903 magnetization -0.9239794
Broyden mixing:
rms(total) = 0.10196E+02 rms(broyden)= 0.10196E+02
rms(prec ) = 0.10706E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
1.7418 1.7418 1.4434 1.4434 1.5001 1.5001 1.1984 1.1984 0.8099 0.8099
0.6807 0.6807 0.6707 0.4863 0.4863 0.5087 0.5087 0.2438 0.2438 0.5172
0.4598 0.4598 0.3915 0.3915 0.3889 0.3889 0.2446 0.2446 0.3315 0.3315
0.3563 0.3563 0.3024 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2857.74314281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.98731793
PAW double counting = 3540770.76133118 -3540222.47565155
entropy T*S EENTRO = -0.01750878
eigenvalues EBANDS = -673.76420445
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 780.91539143 eV
energy without entropy = 780.93290022 energy(sigma->0) = 780.92122769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1085833E+02 (-0.3099430E+01)
number of electron 136.0000000 magnetization 0.4549759
augmentation part -8.1367306 magnetization -1.5583221
Broyden mixing:
rms(total) = 0.98757E+01 rms(broyden)= 0.98757E+01
rms(prec ) = 0.10240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
1.7557 1.7557 1.5027 1.5027 1.1925 1.1925 1.4913 1.4913 0.8169 0.8169
0.7068 0.7068 0.7405 0.5705 0.5705 0.4827 0.4827 0.2438 0.2438 0.4610
0.4610 0.3903 0.3903 0.4567 0.3941 0.3941 0.3850 0.3850 0.3322 0.3322
0.2446 0.2446 0.3020 0.2934 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2849.22133059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.58393367
PAW double counting = 3374868.12843241 -3374319.22087362
entropy T*S EENTRO = -0.00142969
eigenvalues EBANDS = -671.46902424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.77372639 eV
energy without entropy = 791.77515608 energy(sigma->0) = 791.77420295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1476381E+01 (-0.1180222E+01)
number of electron 136.0000003 magnetization 0.5511434
augmentation part -8.0729744 magnetization -1.0544349
Broyden mixing:
rms(total) = 0.11055E+02 rms(broyden)= 0.11055E+02
rms(prec ) = 0.11284E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
1.7594 1.7594 1.5066 1.5066 1.4991 1.4991 1.1908 1.1908 0.8184 0.8184
0.7043 0.7043 0.7439 0.5790 0.5790 0.4812 0.4812 0.2438 0.2438 0.4506
0.4506 0.3901 0.3901 0.4558 0.3925 0.3925 0.3725 0.3725 0.3327 0.3327
0.2446 0.2446 0.3030 0.2872 0.2385 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2847.08692758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.40253117
PAW double counting = 3264059.39518309 -3263510.28842962
entropy T*S EENTRO = -0.02966743
eigenvalues EBANDS = -667.47940545
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.25010763 eV
energy without entropy = 793.27977505 energy(sigma->0) = 793.25999677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1321371E+01 (-0.1949764E+00)
number of electron 136.0000004 magnetization 0.5116387
augmentation part -8.0431008 magnetization -0.9465756
Broyden mixing:
rms(total) = 0.11026E+02 rms(broyden)= 0.11026E+02
rms(prec ) = 0.11242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
1.7550 1.7550 1.4427 1.4427 1.1896 1.1896 1.5053 1.5053 0.8095 0.8095
0.5617 0.5617 0.6515 0.6515 0.7313 0.4878 0.4878 0.5239 0.5239 0.2438
0.2438 0.4589 0.4589 0.3904 0.3904 0.3939 0.3939 0.4464 0.3986 0.3986
0.3319 0.3319 0.2446 0.2446 0.3145 0.3145 0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2848.72157577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.56444582
PAW double counting = 3226921.94025127 -3226372.83324152
entropy T*S EENTRO = -0.03201667
eigenvalues EBANDS = -664.35937854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.57147873 eV
energy without entropy = 794.60349540 energy(sigma->0) = 794.58215095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2711149E+01 (-0.4005079E+00)
number of electron 135.9999996 magnetization 0.4820757
augmentation part -8.1884982 magnetization -1.0372609
Broyden mixing:
rms(total) = 0.10626E+02 rms(broyden)= 0.10626E+02
rms(prec ) = 0.10931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.7547 1.7547 1.4485 1.4485 1.5050 1.5050 1.1894 1.1894 0.8101 0.8101
0.5601 0.5601 0.6411 0.6411 0.7316 0.4892 0.4892 0.5157 0.5157 0.2438
0.2438 0.4581 0.4581 0.3905 0.3905 0.3939 0.3939 0.4458 0.3984 0.3984
0.3318 0.3318 0.2446 0.2446 0.3161 0.3161 0.2989 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2862.24086607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.25937856
PAW double counting = 3269396.08283531 -3268847.44963567
entropy T*S EENTRO = -0.03114726
eigenvalues EBANDS = -654.38336411
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.86032942 eV
energy without entropy = 791.89147668 energy(sigma->0) = 791.87071184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5869801E+01 (-0.5452294E+00)
number of electron 135.9999987 magnetization 0.6868151
augmentation part -8.3779971 magnetization -2.4751069
Broyden mixing:
rms(total) = 0.10762E+02 rms(broyden)= 0.10762E+02
rms(prec ) = 0.11179E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
1.7605 1.7605 1.5016 1.5016 1.1883 1.1883 1.4844 1.4844 0.8170 0.8170
0.5320 0.6969 0.6969 0.7206 0.6252 0.6252 0.4859 0.4859 0.5097 0.5097
0.2438 0.2438 0.4627 0.4627 0.3902 0.3902 0.3946 0.3946 0.4493 0.4030
0.4030 0.3319 0.3319 0.2446 0.2446 0.2995 0.3103 0.3103 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2869.40955030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.80015296
PAW double counting = 3302370.28340936 -3301821.91253450
entropy T*S EENTRO = 0.00037400
eigenvalues EBANDS = -654.31290336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.99052803 eV
energy without entropy = 785.99015403 energy(sigma->0) = 785.99040336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4467432E+01 (-0.1472872E+00)
number of electron 135.9999991 magnetization 0.2012146
augmentation part -8.3045232 magnetization -2.6183879
Broyden mixing:
rms(total) = 0.11441E+02 rms(broyden)= 0.11441E+02
rms(prec ) = 0.11794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
1.7526 1.7526 1.4411 1.4411 1.5133 1.5133 1.1919 1.1919 0.7825 0.7825
0.8160 0.8160 0.6984 0.6984 0.7314 0.5834 0.5834 0.4804 0.4804 0.2438
0.2438 0.4737 0.4737 0.4516 0.4516 0.3898 0.3898 0.4532 0.3941 0.3941
0.4056 0.4056 0.3318 0.3318 0.2446 0.2446 0.3101 0.3101 0.2997 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2863.52221001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.60081621
PAW double counting = 3263912.11444025 -3263363.44771470
entropy T*S EENTRO = -0.01782497
eigenvalues EBANDS = -657.20979988
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.45796026 eV
energy without entropy = 790.47578523 energy(sigma->0) = 790.46390191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1451017E+02 (-0.7943577E+00)
number of electron 135.9999982 magnetization -0.2009958
augmentation part -8.4756024 magnetization -3.5599274
Broyden mixing:
rms(total) = 0.10919E+02 rms(broyden)= 0.10919E+02
rms(prec ) = 0.11417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
1.7457 1.7457 1.5222 1.5222 1.4169 1.4169 1.2390 1.2390 1.1657 1.1657
0.8189 0.8189 0.7477 0.7477 0.7158 0.6061 0.6061 0.4828 0.4828 0.2438
0.2438 0.4995 0.4995 0.4715 0.4715 0.3896 0.3896 0.4539 0.3957 0.3957
0.4115 0.4115 0.3318 0.3318 0.2446 0.2446 0.3214 0.3214 0.2981 0.2829
0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2881.06617605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.09859809
PAW double counting = 3371229.65773519 -3370681.86708341
entropy T*S EENTRO = 0.00849366
eigenvalues EBANDS = -649.82846537
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 775.94779171 eV
energy without entropy = 775.93929806 energy(sigma->0) = 775.94496050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4745440E+01 (-0.1967245E+01)
number of electron 135.9999985 magnetization -0.3426169
augmentation part -8.3930625 magnetization -3.6593390
Broyden mixing:
rms(total) = 0.11156E+02 rms(broyden)= 0.11156E+02
rms(prec ) = 0.11661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
1.7445 1.7445 1.5382 1.5382 1.4104 1.4104 1.3600 1.3600 1.1720 1.1720
0.8191 0.8191 0.7558 0.7558 0.7360 0.6082 0.6082 0.4830 0.4830 0.5075
0.5075 0.2438 0.2438 0.4730 0.4730 0.3897 0.3897 0.4574 0.3952 0.3952
0.4102 0.4102 0.3318 0.3318 0.2446 0.2446 0.3161 0.3161 0.2982 0.2745
0.2745 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2885.96733431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.03439763
PAW double counting = 3361063.66514372 -3360516.36367694
entropy T*S EENTRO = -0.01990125
eigenvalues EBANDS = -643.21936784
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.20235154 eV
energy without entropy = 771.22225278 energy(sigma->0) = 771.20898528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1740714E+01 (-0.7808320E+01)
number of electron 135.9999982 magnetization -0.4486471
augmentation part -8.4365864 magnetization -3.8298691
Broyden mixing:
rms(total) = 0.11438E+02 rms(broyden)= 0.11438E+02
rms(prec ) = 0.11880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6818
1.7575 1.7575 1.4630 1.4630 1.5543 1.5543 1.4202 1.4202 1.1755 1.1755
0.8196 0.8196 0.7751 0.7751 0.7616 0.6210 0.6210 0.4832 0.4832 0.5113
0.5113 0.2438 0.2438 0.4676 0.4676 0.3896 0.3896 0.4504 0.3959 0.3959
0.4087 0.4087 0.3318 0.3318 0.3108 0.3108 0.2446 0.2446 0.3124 0.3124
0.2990 0.2693 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2882.94811507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.91215115
PAW double counting = 3349743.16117050 -3349195.77251359
entropy T*S EENTRO = -0.02862684
eigenvalues EBANDS = -641.69858453
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 772.94306510 eV
energy without entropy = 772.97169194 energy(sigma->0) = 772.95260738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1061327E+01 (-0.8395232E+00)
number of electron 135.9999985 magnetization -0.7860019
augmentation part -8.3762704 magnetization -2.2668644
Broyden mixing:
rms(total) = 0.11974E+02 rms(broyden)= 0.11974E+02
rms(prec ) = 0.12342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
1.7921 1.7921 1.5462 1.5462 1.4577 1.4577 1.5079 1.5079 1.1772 1.1772
0.8209 0.8209 0.8034 0.8034 0.7356 0.6252 0.6252 0.2438 0.2438 0.4841
0.4841 0.4884 0.4884 0.4741 0.4741 0.4717 0.4717 0.3898 0.3898 0.4763
0.3970 0.3970 0.4027 0.4027 0.3319 0.3319 0.2446 0.2446 0.3186 0.3186
0.2973 0.2949 0.2949 0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2881.83003174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.19988134
PAW double counting = 3293795.82283998 -3293248.39932592
entropy T*S EENTRO = -0.00085689
eigenvalues EBANDS = -637.53023773
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 774.00439214 eV
energy without entropy = 774.00524904 energy(sigma->0) = 774.00467778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1763634E+01 (-0.3310752E+01)
number of electron 135.9999993 magnetization -0.1769513
augmentation part -8.1844136 magnetization -0.7505758
Broyden mixing:
rms(total) = 0.12524E+02 rms(broyden)= 0.12524E+02
rms(prec ) = 0.12746E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6421
2.3214 1.4337 1.4337 1.1469 1.1469 1.2827 1.2827 1.0267 1.0267 1.1251
0.6646 0.6646 0.6904 0.6904 0.4845 0.4845 0.5546 0.5546 0.2433 0.2433
0.5423 0.5423 0.4100 0.4100 0.4062 0.4062 0.4088 0.4088 0.4247 0.4247
0.2049 0.2049 0.3077 0.3077 0.2496 0.2496 0.3382 0.3232 0.3232 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2875.34983291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.43505020
PAW double counting = 3186501.35527237 -3185953.53786923
entropy T*S EENTRO = 0.01500088
eigenvalues EBANDS = -635.42138035
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 775.76802634 eV
energy without entropy = 775.75302546 energy(sigma->0) = 775.76302604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1037294E+02 (-0.1413968E+02)
number of electron 136.0000020 magnetization -0.0597364
augmentation part -7.5632790 magnetization -0.0229413
Broyden mixing:
rms(total) = 0.15545E+02 rms(broyden)= 0.15545E+02
rms(prec ) = 0.15585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
2.3335 1.4095 1.4095 1.1485 1.1485 1.2568 1.2568 1.3110 1.0354 1.0354
0.6910 0.6910 0.7099 0.7099 0.4897 0.4897 0.5381 0.5381 0.2478 0.2478
0.5240 0.5240 0.4091 0.4091 0.4058 0.4058 0.4110 0.4110 0.4213 0.4213
0.1962 0.1962 0.2807 0.2807 0.3160 0.3160 0.2379 0.2379 0.3345 0.3345
0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2837.34750582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.74357865
PAW double counting = 2948752.48463770 -2948202.88155420
entropy T*S EENTRO = -0.04356780
eigenvalues EBANDS = -661.46934613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.14097089 eV
energy without entropy = 786.18453869 energy(sigma->0) = 786.15549349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4048063E+01 (-0.3546963E+01)
number of electron 136.0000026 magnetization 0.4311692
augmentation part -7.4764445 magnetization -1.5149516
Broyden mixing:
rms(total) = 0.13799E+02 rms(broyden)= 0.13799E+02
rms(prec ) = 0.13827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
2.3718 1.4108 1.4108 1.1431 1.1431 1.2503 1.2503 1.2448 1.0355 1.0355
0.7228 0.7228 0.7187 0.7187 0.4659 0.4659 0.5166 0.5166 0.2472 0.2472
0.5323 0.5323 0.4008 0.4008 0.3497 0.3497 0.3990 0.3990 0.4242 0.4242
0.4349 0.4349 0.2012 0.2012 0.3469 0.3469 0.2551 0.2551 0.3515 0.3515
0.2718 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2835.48834938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.80405094
PAW double counting = 2987202.26195210 -2986652.64615280
entropy T*S EENTRO = -0.01955428
eigenvalues EBANDS = -665.35282299
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 782.09290749 eV
energy without entropy = 782.11246178 energy(sigma->0) = 782.09942559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1745880E+01 (-0.8207767E+00)
number of electron 136.0000025 magnetization 0.8194303
augmentation part -7.5205768 magnetization -0.9076732
Broyden mixing:
rms(total) = 0.13700E+02 rms(broyden)= 0.13700E+02
rms(prec ) = 0.13731E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
2.4432 1.4090 1.4090 1.1316 1.1316 1.2946 1.2946 1.1731 0.9955 0.9955
0.7629 0.7629 0.7468 0.7468 0.5082 0.5082 0.5073 0.5073 0.2453 0.2453
0.5273 0.5273 0.4382 0.4382 0.4670 0.4670 0.3987 0.3987 0.3842 0.3842
0.4145 0.4145 0.2030 0.2030 0.3426 0.3426 0.2627 0.2627 0.2614 0.2614
0.3414 0.3244 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2839.89957621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.23659748
PAW double counting = 2992666.86919702 -2992117.18298571
entropy T*S EENTRO = 0.01151470
eigenvalues EBANDS = -660.86465019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 783.83878793 eV
energy without entropy = 783.82727323 energy(sigma->0) = 783.83494970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2547681E+00 (-0.5278831E+00)
number of electron 136.0000022 magnetization 0.8820454
augmentation part -7.5791870 magnetization -1.2390819
Broyden mixing:
rms(total) = 0.13068E+02 rms(broyden)= 0.13068E+02
rms(prec ) = 0.13095E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.4558 1.4191 1.4191 1.3363 1.3363 1.1155 1.1155 1.1721 0.9899 0.9899
0.7581 0.7581 0.7417 0.7417 0.5343 0.5343 0.5094 0.5094 0.5274 0.5274
0.2345 0.2345 0.4536 0.4536 0.4147 0.4147 0.2178 0.2178 0.4002 0.4002
0.4245 0.4245 0.4117 0.4117 0.2535 0.2535 0.3358 0.3358 0.3490 0.3490
0.2386 0.2386 0.3025 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2846.77652397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.55108606
PAW double counting = 3009487.65852907 -3008937.98600396
entropy T*S EENTRO = 0.01791613
eigenvalues EBANDS = -653.41116099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 784.09355600 eV
energy without entropy = 784.07563987 energy(sigma->0) = 784.08758395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2543333E+00 (-0.6887367E-01)
number of electron 136.0000022 magnetization -0.0271323
augmentation part -7.6080829 magnetization -2.1822386
Broyden mixing:
rms(total) = 0.13184E+02 rms(broyden)= 0.13184E+02
rms(prec ) = 0.13209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5853
2.4296 1.0130 1.0130 1.1538 1.1538 1.0055 1.0055 0.9200 0.9200 0.7798
0.7798 0.7588 0.5531 0.5531 0.5642 0.5642 0.5208 0.5208 0.2999 0.2999
0.1442 0.1442 0.5191 0.5191 0.4318 0.4318 0.1553 0.1929 0.1929 0.3847
0.3847 0.3511 0.3511 0.3366 0.3366 0.3727 0.3727 0.3674 0.2920 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2847.11292355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.55519947
PAW double counting = 3013085.33562451 -3012535.65071345
entropy T*S EENTRO = 0.01685230
eigenvalues EBANDS = -652.82763683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 784.34788929 eV
energy without entropy = 784.33103699 energy(sigma->0) = 784.34227186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1236493E+02 (-0.6326979E+01)
number of electron 136.0000022 magnetization -0.1450498
augmentation part -7.6520946 magnetization 0.6937275
Broyden mixing:
rms(total) = 0.12572E+02 rms(broyden)= 0.12572E+02
rms(prec ) = 0.12614E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5798
2.3998 1.2024 1.2024 1.0218 1.0218 0.9881 0.9881 0.9297 0.9297 0.7884
0.7884 0.7997 0.5748 0.5748 0.1316 0.1316 0.5833 0.5833 0.4771 0.4771
0.2900 0.2900 0.4372 0.4372 0.5191 0.5191 0.1941 0.1941 0.3980 0.3980
0.3502 0.3502 0.2048 0.3311 0.3311 0.3579 0.3579 0.3693 0.3238 0.2679
0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2820.99085336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.98344322
PAW double counting = 3131700.68830689 -3131151.11791918
entropy T*S EENTRO = -0.01980485
eigenvalues EBANDS = -673.00535064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.71282142 eV
energy without entropy = 796.73262627 energy(sigma->0) = 796.71942304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3214126E+01 (-0.1070538E+01)
number of electron 136.0000022 magnetization -0.1781185
augmentation part -7.6415202 magnetization 1.0126290
Broyden mixing:
rms(total) = 0.13161E+02 rms(broyden)= 0.13161E+02
rms(prec ) = 0.13187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5703
2.4029 1.0521 1.0521 1.1609 1.1609 0.9878 0.9878 0.9430 0.9430 0.7889
0.7889 0.7932 0.5766 0.5766 0.5760 0.5760 0.1429 0.1429 0.4613 0.4613
0.2837 0.2837 0.5251 0.5251 0.4596 0.4596 0.0634 0.2354 0.2354 0.4050
0.4050 0.3504 0.3504 0.2155 0.2155 0.3757 0.3589 0.3589 0.3346 0.3346
0.3221 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2822.13959050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.45688807
PAW double counting = 3144721.54088841 -3144171.86263395
entropy T*S EENTRO = -0.01068169
eigenvalues EBANDS = -670.28603241
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.92694757 eV
energy without entropy = 799.93762926 energy(sigma->0) = 799.93050814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1129161E+01 (-0.1436240E+00)
number of electron 136.0000021 magnetization -0.2038139
augmentation part -7.6834807 magnetization 1.1677380
Broyden mixing:
rms(total) = 0.12993E+02 rms(broyden)= 0.12993E+02
rms(prec ) = 0.13019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5658
2.3904 1.0594 1.0594 1.1708 1.1708 0.9479 0.9479 0.9656 0.9656 0.8423
0.7712 0.7712 0.5725 0.5725 0.1704 0.1704 0.5605 0.5605 0.4659 0.4659
0.5486 0.5486 0.2882 0.2882 0.2103 0.2103 0.4361 0.4361 0.4137 0.4137
0.2285 0.2285 0.3393 0.3393 0.2177 0.2177 0.3534 0.3534 0.3345 0.3345
0.3672 0.3224 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2821.86867159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63342134
PAW double counting = 3150041.12361342 -3149491.42568889
entropy T*S EENTRO = -0.01358475
eigenvalues EBANDS = -670.26802450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.05610813 eV
energy without entropy = 801.06969288 energy(sigma->0) = 801.06063638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1111930E+00 (-0.6452267E-01)
number of electron 136.0000020 magnetization -0.2687232
augmentation part -7.6920553 magnetization 1.1338896
Broyden mixing:
rms(total) = 0.13014E+02 rms(broyden)= 0.13014E+02
rms(prec ) = 0.13037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
2.3914 1.0947 1.0947 1.1741 1.1741 1.0020 1.0020 0.8587 0.8587 0.9410
0.7616 0.7616 0.5841 0.5841 0.3905 0.3905 0.5373 0.5373 0.5386 0.5386
0.1483 0.1483 0.5603 0.5603 0.4782 0.4782 0.2879 0.2879 0.4093 0.4093
0.2452 0.2452 0.3413 0.3413 0.1977 0.1977 0.3830 0.3292 0.3292 0.3622
0.3622 0.2844 0.2844 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2822.23376663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72776527
PAW double counting = 3148592.53987163 -3148042.81078838
entropy T*S EENTRO = -0.01524672
eigenvalues EBANDS = -669.72688930
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.16730112 eV
energy without entropy = 801.18254784 energy(sigma->0) = 801.17238336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8133768E+00 (-0.2651663E+00)
number of electron 136.0000019 magnetization 1.0170126
augmentation part -7.7186300 magnetization 2.4977553
Broyden mixing:
rms(total) = 0.12853E+02 rms(broyden)= 0.12853E+02
rms(prec ) = 0.12873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5900
2.4951 1.1359 1.1359 0.9511 0.9511 0.9480 0.9480 1.0268 1.0268 0.6586
0.6586 0.9504 0.6793 0.6793 0.4129 0.4129 0.2211 0.2211 0.5029 0.5029
0.3925 0.3925 0.4846 0.4846 0.1857 0.1857 0.2744 0.2744 0.3945 0.3945
0.2544 0.2544 0.4180 0.4180 0.4347 0.4347 0.3303 0.3303 0.3585 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2821.98990913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.24031706
PAW double counting = 3150772.56565379 -3150222.76872075
entropy T*S EENTRO = -0.00987756
eigenvalues EBANDS = -669.71803710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.98067797 eV
energy without entropy = 801.99055553 energy(sigma->0) = 801.98397049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6311621E+01 (-0.9248876E+01)
number of electron 135.9999994 magnetization 1.1427370
augmentation part -8.2751356 magnetization -2.6736121
Broyden mixing:
rms(total) = 0.83540E+01 rms(broyden)= 0.83537E+01
rms(prec ) = 0.85364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5881
2.4366 1.1059 1.1059 0.9197 0.9197 1.0318 1.0318 1.1055 1.1055 0.6978
0.6978 0.6811 0.6811 0.4379 0.4379 0.7031 0.2101 0.2101 0.5220 0.5220
0.5221 0.5221 0.5626 0.3634 0.3634 0.2854 0.2854 0.1833 0.1833 0.4073
0.4073 0.2584 0.2584 0.3733 0.3733 0.4061 0.4061 0.3303 0.3303 0.3815
0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2818.24778580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.04155661
PAW double counting = 3385402.94428747 -3384852.58598495
entropy T*S EENTRO = -0.00840726
eigenvalues EBANDS = -682.53338166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.66905698 eV
energy without entropy = 795.67746424 energy(sigma->0) = 795.67185940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.7967341E+00 (-0.2094908E+01)
number of electron 136.0000000 magnetization 1.2676080
augmentation part -8.2207983 magnetization -1.8498109
Broyden mixing:
rms(total) = 0.87984E+01 rms(broyden)= 0.87983E+01
rms(prec ) = 0.89244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5854
2.4217 1.0968 1.0968 1.0975 1.0975 0.8219 0.8219 1.0166 1.0166 0.7337
0.7337 0.7150 0.7150 0.4253 0.4253 0.7488 0.2118 0.2118 0.5262 0.5262
0.5369 0.5369 0.5501 0.3996 0.3996 0.3026 0.3026 0.1815 0.1815 0.3715
0.3715 0.4096 0.4096 0.2572 0.2572 0.4148 0.4148 0.4226 0.4226 0.3159
0.3159 0.3525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2813.88254290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.96571088
PAW double counting = 3377868.55050756 -3377317.88098056
entropy T*S EENTRO = 0.02105414
eigenvalues EBANDS = -684.51842206
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.46579109 eV
energy without entropy = 796.44473694 energy(sigma->0) = 796.45877304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9966513E+01 (-0.1293653E+01)
number of electron 136.0000000 magnetization 1.1228296
augmentation part -8.2042266 magnetization -2.0281094
Broyden mixing:
rms(total) = 0.78907E+01 rms(broyden)= 0.78907E+01
rms(prec ) = 0.79700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5985
2.4246 1.1023 1.1023 1.2049 1.2049 0.8380 0.8380 1.1291 1.1291 0.8039
0.8039 0.6331 0.6331 0.6631 0.6631 0.4132 0.4132 0.2084 0.2084 0.5154
0.5154 0.5901 0.5901 0.4147 0.4147 0.4909 0.4909 0.2896 0.2896 0.1912
0.1912 0.3996 0.3996 0.4151 0.4151 0.2607 0.2607 0.4115 0.4115 0.3801
0.3111 0.3344 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2816.80462264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.92434008
PAW double counting = 3399617.07699676 -3399065.98865413
entropy T*S EENTRO = -0.01173942
eigenvalues EBANDS = -678.05722229
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 806.43230399 eV
energy without entropy = 806.44404341 energy(sigma->0) = 806.43621713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3272260E+01 (-0.9581201E+00)
number of electron 135.9999994 magnetization 0.6915164
augmentation part -8.2927066 magnetization -2.7243383
Broyden mixing:
rms(total) = 0.66845E+01 rms(broyden)= 0.66845E+01
rms(prec ) = 0.67772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
2.4628 1.0918 1.0918 1.2693 1.2693 1.1862 1.1862 0.8460 0.8460 0.8507
0.8507 0.6641 0.6641 0.7029 0.7029 0.4541 0.4541 0.7246 0.2031 0.2031
0.5124 0.5124 0.5113 0.5113 0.3829 0.3829 0.2899 0.2899 0.5084 0.5084
0.1894 0.1894 0.4099 0.4099 0.4020 0.4020 0.2618 0.2618 0.4124 0.4124
0.3015 0.3784 0.3459 0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2822.60696947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.41721434
PAW double counting = 3447036.05935552 -3446484.36087232
entropy T*S EENTRO = -0.00481279
eigenvalues EBANDS = -672.10680858
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 809.70456382 eV
energy without entropy = 809.70937661 energy(sigma->0) = 809.70616808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2052176E+00 (-0.8989035E+00)
number of electron 136.0000001 magnetization 0.6140332
augmentation part -8.1875056 magnetization -1.7589984
Broyden mixing:
rms(total) = 0.52754E+01 rms(broyden)= 0.52753E+01
rms(prec ) = 0.53630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6034
2.4653 1.4286 1.0198 1.0198 1.2105 0.6979 0.6979 0.9031 0.9031 0.9715
0.8003 0.8003 0.7263 0.7263 0.1912 0.1912 0.4911 0.4911 0.5956 0.5956
0.4346 0.4346 0.3303 0.3303 0.4185 0.4185 0.5064 0.5064 0.4138 0.4138
0.1923 0.1923 0.4001 0.4001 0.3528 0.3528 0.2671 0.2671 0.2892 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2813.97019252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.80442550
PAW double counting = 3514564.94892590 -3514013.31726678
entropy T*S EENTRO = -0.01313766
eigenvalues EBANDS = -679.07600783
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 809.90978139 eV
energy without entropy = 809.92291905 energy(sigma->0) = 809.91416061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1303456E+02 (-0.1259033E+01)
number of electron 135.9999995 magnetization 0.4650423
augmentation part -8.3015328 magnetization -1.7994131
Broyden mixing:
rms(total) = 0.57299E+01 rms(broyden)= 0.57299E+01
rms(prec ) = 0.59079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
2.4693 1.6038 1.4196 1.0571 1.0571 0.6984 0.6984 0.8015 0.8015 0.9303
0.8392 0.8392 0.6991 0.6991 0.5415 0.5415 0.2002 0.2002 0.6686 0.4603
0.4603 0.3268 0.3268 0.5395 0.5395 0.4068 0.4068 0.5097 0.5097 0.2127
0.2127 0.3887 0.3887 0.3863 0.3863 0.4037 0.4037 0.2656 0.2656 0.2900
0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2818.42462758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.03371243
PAW double counting = 3485533.87172797 -3484983.06208208
entropy T*S EENTRO = -0.00516937
eigenvalues EBANDS = -679.61280193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.87522036 eV
energy without entropy = 796.88038973 energy(sigma->0) = 796.87694348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2531511E+01 (-0.1237922E+01)
number of electron 136.0000004 magnetization 0.0200915
augmentation part -8.1547247 magnetization -1.8407635
Broyden mixing:
rms(total) = 0.52581E+01 rms(broyden)= 0.52580E+01
rms(prec ) = 0.54077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
2.4843 1.6231 1.1656 1.1656 1.4569 0.8249 0.8249 0.6889 0.6889 0.8087
0.8087 0.9361 0.7634 0.7634 0.6704 0.6704 0.7303 0.1909 0.1909 0.4985
0.4985 0.6064 0.4126 0.4126 0.3239 0.3239 0.4822 0.4822 0.4999 0.4999
0.2066 0.2066 0.3881 0.3881 0.2591 0.2591 0.2467 0.2882 0.3617 0.3617
0.3973 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2805.13450149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.25177279
PAW double counting = 3573086.90958211 -3572536.09312889
entropy T*S EENTRO = 0.00677897
eigenvalues EBANDS = -689.17211229
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.40673141 eV
energy without entropy = 799.39995244 energy(sigma->0) = 799.40447176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6137104E+00 (-0.4378736E+01)
number of electron 136.0000013 magnetization -0.3310855
augmentation part -7.9636193 magnetization -1.2812647
Broyden mixing:
rms(total) = 0.44732E+01 rms(broyden)= 0.44731E+01
rms(prec ) = 0.45813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
2.4756 1.6112 1.0863 1.0863 1.3239 1.2367 0.9006 0.9006 0.6815 0.6815
0.8372 0.8372 0.7855 0.7855 0.7322 0.7322 0.7000 0.1849 0.1849 0.5264
0.5264 0.6139 0.6139 0.4213 0.4213 0.3083 0.3083 0.4106 0.4106 0.4967
0.4967 0.4162 0.4162 0.2089 0.2089 0.4180 0.3954 0.3954 0.2570 0.2570
0.2487 0.3137 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2796.74488700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.33435273
PAW double counting = 3630786.84705451 -3630235.91657592
entropy T*S EENTRO = -0.00922124
eigenvalues EBANDS = -693.96346155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 800.02044184 eV
energy without entropy = 800.02966308 energy(sigma->0) = 800.02351559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3502233E+03 (-0.2948199E+03)
number of electron 135.9999998 magnetization -0.3154591
augmentation part -7.8257982 magnetization -3.9561407
Broyden mixing:
rms(total) = 0.68860E+01 rms(broyden)= 0.67984E+01
rms(prec ) = 0.70265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
2.4723 1.6058 1.0732 1.0732 1.2831 1.2831 0.9074 0.9074 0.8439 0.8439
0.6753 0.6753 0.7684 0.7684 0.7324 0.7324 0.6986 0.5305 0.5305 0.1858
0.1858 0.6095 0.6095 0.0212 0.4145 0.4145 0.3079 0.3079 0.4175 0.4175
0.4967 0.4967 0.4132 0.4132 0.2179 0.2179 0.4050 0.4050 0.4072 0.2565
0.2565 0.3152 0.2842 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2796.11544338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.10471497
PAW double counting = 3652258.20886815 -3651707.29931461
entropy T*S EENTRO = -0.01609524
eigenvalues EBANDS = -1039.01806942
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 449.79711631 eV
energy without entropy = 449.81321155 energy(sigma->0) = 449.80248139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3537363E+03 (-0.3331737E+03)
number of electron 136.0000015 magnetization -0.7271406
augmentation part -7.8146518 magnetization -5.0738804
Broyden mixing:
rms(total) = 0.33933E+01 rms(broyden)= 0.32786E+01
rms(prec ) = 0.33386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
2.3509 1.6492 1.5004 1.5004 0.9519 0.9519 0.8027 0.8027 0.7422 0.7422
0.5036 0.5036 0.6180 0.6180 0.7741 0.7741 0.7266 0.0199 0.6000 0.6000
0.0191 0.4620 0.4620 0.0847 0.2657 0.2657 0.1467 0.3553 0.3553 0.4986
0.4986 0.2723 0.2723 0.4403 0.4403 0.4236 0.4236 0.3874 0.3070 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2796.28628915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.18457937
PAW double counting = 3648201.22134257 -3647650.46565490
entropy T*S EENTRO = -0.01666467
eigenvalues EBANDS = -686.87661958
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.53342068 eV
energy without entropy = 803.55008535 energy(sigma->0) = 803.53897557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.7583426E+01 (-0.8981533E+01)
number of electron 136.0000018 magnetization -0.6821755
augmentation part -7.6338777 magnetization -2.0228553
Broyden mixing:
rms(total) = 0.36806E+01 rms(broyden)= 0.36764E+01
rms(prec ) = 0.38958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
2.3713 1.7754 1.4185 1.4185 0.9568 0.9568 0.8045 0.8045 0.7848 0.7848
0.5174 0.5174 0.6196 0.6196 0.8288 0.7653 0.7653 0.6088 0.6088 0.0190
0.0190 0.4703 0.4703 0.2662 0.2662 0.0913 0.3601 0.3601 0.1584 0.5282
0.5282 0.2647 0.2647 0.2889 0.2889 0.4321 0.4321 0.4201 0.4201 0.3998
0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 221.05409809
-Hartree energ DENC = -2810.72077686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.42442403
PAW double counting = 3658979.46631651 -3658429.63961014
entropy T*S EENTRO = -0.02336474
eigenvalues EBANDS = -679.85003211
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.94999443 eV
energy without entropy = 795.97335917 energy(sigma->0) = 795.95778268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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