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 04:55:03
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 0.471 0.689 0.590- 27 2.51
2 0.973 0.770 0.877- 25 1.75
3 0.428 0.948 0.342-
4 0.365 0.481 0.993- 16 0.27
5 0.832 0.482 0.220- 19 2.66
6 0.449 0.718 0.857- 21 1.94 25 2.20
7 0.747 0.124 0.963- 30 1.37
8 0.830 0.927 0.799- 12 1.22 20 2.57
9 0.209 0.095 0.715- 28 0.30
10 0.027 0.253 0.750-
11 0.151 0.709 0.152- 23 1.80 22 1.83 31 2.60
12 0.787 0.880 0.731- 8 1.22
13 0.694 0.130 0.229-
14 0.151 0.901 0.118- 20 2.43
15 0.562 0.558 0.361- 26 1.39 17 2.51 24 2.66
16 0.372 0.490 0.975- 4 0.27
17 0.700 0.548 0.570- 32 2.25 15 2.51
18 0.439 0.227 0.011-
19 0.726 0.386 0.377- 5 2.66
20 0.091 0.965 0.930- 14 2.43 8 2.57
21 0.254 0.668 0.790- 25 1.62 6 1.94
22 0.104 0.644 0.035- 33 1.64 11 1.83 25 2.30
23 0.305 0.752 0.249- 11 1.80
24 0.249 0.529 0.454- 15 2.66
25 0.165 0.722 0.883- 21 1.62 2 1.75 6 2.20 22 2.30
26 0.484 0.559 0.245- 15 1.39
27 0.325 0.789 0.490- 1 2.51
28 0.233 0.093 0.694- 9 0.30
29 0.766 0.265 0.108-
30 0.923 0.133 0.954- 7 1.37
31 0.917 0.635 0.264- 11 2.60
32 0.611 0.554 0.767- 17 2.25
33 0.893 0.648 0.014- 22 1.64
34 0.908 0.329 0.446-
35 0.799 0.234 0.932-
-----------------------------------------------------------------------------
| |
| 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)
0.471356650 0.688991870 0.590056920
0.972564090 0.770491540 0.876545870
0.428120160 0.948498270 0.341569070
0.365076790 0.480566470 0.992576330
0.832293000 0.481890350 0.220384660
0.449420270 0.718013120 0.857003130
0.746509170 0.124154630 0.962545680
0.829540770 0.926761390 0.798702650
0.208636070 0.094853080 0.715323080
0.026538200 0.253159830 0.750140780
0.150632490 0.708693660 0.151576910
0.787253410 0.880030360 0.730853170
0.694490740 0.129604010 0.229483150
0.151075470 0.901106600 0.117875240
0.561726960 0.558238070 0.360879150
0.372211760 0.489672140 0.974765830
0.700422910 0.548171290 0.570303060
0.439003930 0.227326540 0.010747570
0.726219710 0.386361750 0.376831120
0.091376600 0.964555630 0.930295500
0.253733590 0.667721610 0.790017390
0.104441410 0.643787260 0.035147730
0.305097630 0.751648090 0.249068890
0.248730320 0.529129680 0.453695700
0.164665630 0.722119660 0.882886560
0.484026330 0.559073020 0.245269470
0.325295070 0.788884950 0.489692240
0.232596050 0.092512490 0.693570630
0.765502480 0.265210020 0.107645480
0.923023710 0.132536930 0.953842060
0.917245420 0.635052220 0.263762630
0.610977140 0.554128840 0.767311000
0.893164930 0.648009700 0.014468990
0.908132870 0.329449390 0.445840240
0.799156770 0.233868000 0.931759400
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)
0.47135665 0.68899187 0.59005692
0.97256409 0.77049154 0.87654587
0.42812016 0.94849827 0.34156907
0.36507679 0.48056647 0.99257633
0.83229300 0.48189035 0.22038466
0.44942027 0.71801312 0.85700313
0.74650917 0.12415463 0.96254568
0.82954077 0.92676139 0.79870265
0.20863607 0.09485308 0.71532308
0.02653820 0.25315983 0.75014078
0.15063249 0.70869366 0.15157691
0.78725341 0.88003036 0.73085317
0.69449074 0.12960401 0.22948315
0.15107547 0.90110660 0.11787524
0.56172696 0.55823807 0.36087915
0.37221176 0.48967214 0.97476583
0.70042291 0.54817129 0.57030306
0.43900393 0.22732654 0.01074757
0.72621971 0.38636175 0.37683112
0.09137660 0.96455563 0.93029550
0.25373359 0.66772161 0.79001739
0.10444141 0.64378726 0.03514773
0.30509763 0.75164809 0.24906889
0.24873032 0.52912968 0.45369570
0.16466563 0.72211966 0.88288656
0.48402633 0.55907302 0.24526947
0.32529507 0.78888495 0.48969224
0.23259605 0.09251249 0.69357063
0.76550248 0.26521002 0.10764548
0.92302371 0.13253693 0.95384206
0.91724542 0.63505222 0.26376263
0.61097714 0.55412884 0.76731100
0.89316493 0.64800970 0.01446899
0.90813287 0.32944939 0.44584024
0.79915677 0.23386800 0.93175940
position of ions in cartesian coordinates (Angst):
3.61205314 13.54771604 6.39460026
7.45285588 15.15025220 9.49935550
3.28072760 18.65041633 3.70167282
2.79761995 9.44942656 10.75680776
6.37794449 9.47545814 2.38836586
3.44395247 14.11836378 9.28756574
5.72057442 2.44126491 10.43135780
6.35685387 18.22300189 8.65574828
1.59879907 1.86510560 7.75214220
0.20336488 4.97790705 8.12947067
1.15431183 13.93511431 1.64267838
6.03280161 17.30412497 7.92044583
5.32195199 2.54841661 2.48696856
1.15770643 17.71854919 1.27744462
4.30456987 10.97669099 3.91094118
2.85229594 9.62847226 10.56379074
5.36741080 10.77874689 6.18052254
3.36413102 4.46994449 0.11647421
5.56509426 7.59706973 4.08381682
0.70022802 18.96615381 10.08185421
1.94438587 13.12947679 8.56162386
0.80034497 12.65885327 0.38090509
2.33799365 14.77973156 2.69922432
1.90604532 10.40432981 4.91681826
1.26184919 14.19911109 9.56807120
3.70914217 10.99310870 2.65804902
2.49276865 15.51192366 5.30692212
1.78240679 1.81908234 7.51640525
5.86612205 5.21485114 1.16658205
7.07322299 2.60608691 10.33703440
7.02894338 12.48709531 2.85846420
4.68197892 10.89589079 8.31554881
6.84441218 12.74187953 0.15680421
6.95911300 6.47799630 4.83168660
6.12401824 4.59856987 10.09771888
--------------------------------------------------------------------------------------------------------
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 186680. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3175. 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 1360
Maximum index for augmentation-charges 1058 (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) : 0.1888302E+04 (-0.3796798E+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 = 602.46973278
-Hartree energ DENC = -2608.41519542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.40487042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00889237
eigenvalues EBANDS = -147.59558199
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1888.30158287 eV
energy without entropy = 1888.31047524 energy(sigma->0) = 1888.30454700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6447707E+03 (-0.6186921E+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 = 602.46973278
-Hartree energ DENC = -2608.41519542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.40487042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01989507
eigenvalues EBANDS = -792.39510683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1243.53084548 eV
energy without entropy = 1243.51095041 energy(sigma->0) = 1243.52421379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1618459E+03 (-0.1402431E+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 = 602.46973278
-Hartree energ DENC = -2608.41519542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.40487042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00638875
eigenvalues EBANDS = -954.22750032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1081.68494566 eV
energy without entropy = 1081.67855691 energy(sigma->0) = 1081.68281608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.4624626E+02 (-0.4394952E+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 = 602.46973278
-Hartree energ DENC = -2608.41519542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.40487042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03304819
eigenvalues EBANDS = -1000.43432044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1035.43868860 eV
energy without entropy = 1035.47173680 energy(sigma->0) = 1035.44970467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3230200E+01 (-0.3181572E+01)
number of electron 135.9999986 magnetization 0.0947897
augmentation part -7.8150021 magnetization 0.0710189
Broyden mixing:
rms(total) = 0.17729E+03 rms(broyden)= 0.17729E+03
rms(prec ) = 0.17737E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2608.41519542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.40487042
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03243166
eigenvalues EBANDS = -1003.66513676
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1032.20848881 eV
energy without entropy = 1032.24092047 energy(sigma->0) = 1032.21929937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.5090979E+02 (-0.3200953E+03)
number of electron 135.9999986 magnetization 0.0920218
augmentation part -7.5928021 magnetization 0.0233325
Broyden mixing:
rms(total) = 0.69201E+02 rms(broyden)= 0.69200E+02
rms(prec ) = 0.69346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
0.7194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2914.17166097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37570744
PAW double counting = 3886317.32870305 -3885760.86977697
entropy T*S EENTRO = -0.00102113
eigenvalues EBANDS = -757.16935976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 981.29869726 eV
energy without entropy = 981.29971839 energy(sigma->0) = 981.29903764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1630882E+03 (-0.2541461E+02)
number of electron 135.9999999 magnetization 0.0913098
augmentation part -7.6317791 magnetization 0.0784531
Broyden mixing:
rms(total) = 0.31666E+02 rms(broyden)= 0.31666E+02
rms(prec ) = 0.31806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3886
0.7239 0.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2861.80438109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.33844947
PAW double counting = 2047825.74543985 -2047269.54829144
entropy T*S EENTRO = -0.01126832
eigenvalues EBANDS = -643.21369400
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1144.38687600 eV
energy without entropy = 1144.39814432 energy(sigma->0) = 1144.39063210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.5835150E+00 (-0.6467014E+01)
number of electron 135.9999997 magnetization 0.0916838
augmentation part -7.7094259 magnetization 0.0191104
Broyden mixing:
rms(total) = 0.46728E+02 rms(broyden)= 0.46728E+02
rms(prec ) = 0.46803E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2763
0.7271 0.0509 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2851.23601414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.50756486
PAW double counting = 2042528.52103476 -2041972.31639151
entropy T*S EENTRO = -0.02459910
eigenvalues EBANDS = -653.02359468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1144.97039095 eV
energy without entropy = 1144.99499005 energy(sigma->0) = 1144.97859065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1231327E+01 (-0.8126496E+00)
number of electron 135.9999997 magnetization 0.0938851
augmentation part -7.6903173 magnetization 0.0641514
Broyden mixing:
rms(total) = 0.49799E+02 rms(broyden)= 0.49799E+02
rms(prec ) = 0.49870E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2248
0.7269 0.0716 0.0716 0.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2852.01229048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.46704134
PAW double counting = 2059484.52958867 -2058928.34681954
entropy T*S EENTRO = -0.01150502
eigenvalues EBANDS = -653.51038864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1143.73906413 eV
energy without entropy = 1143.75056914 energy(sigma->0) = 1143.74289913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) : 0.9246672E+00 (-0.1100808E+00)
number of electron 135.9999997 magnetization 0.0934302
augmentation part -7.6827469 magnetization 0.0887966
Broyden mixing:
rms(total) = 0.49954E+02 rms(broyden)= 0.49954E+02
rms(prec ) = 0.50022E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2308
0.7270 0.1063 0.1155 0.1155 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2850.34443204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.50140182
PAW double counting = 2048774.88089654 -2048218.69958981
entropy T*S EENTRO = -0.00004880
eigenvalues EBANDS = -654.22921319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1144.66373135 eV
energy without entropy = 1144.66378015 energy(sigma->0) = 1144.66374761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2287081E+00 (-0.2318572E-01)
number of electron 135.9999997 magnetization 0.1003709
augmentation part -7.6803441 magnetization 0.0799271
Broyden mixing:
rms(total) = 0.50190E+02 rms(broyden)= 0.50190E+02
rms(prec ) = 0.50258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2739
0.7277 0.1706 0.1706 0.2058 0.2058 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2850.65659505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.48987745
PAW double counting = 2045216.10912856 -2044659.92836181
entropy T*S EENTRO = 0.00002720
eigenvalues EBANDS = -654.15681871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1144.43502322 eV
energy without entropy = 1144.43499602 energy(sigma->0) = 1144.43501416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1247703E+01 (-0.3904242E+00)
number of electron 135.9999998 magnetization 0.0976964
augmentation part -7.6909352 magnetization 0.0953901
Broyden mixing:
rms(total) = 0.50516E+02 rms(broyden)= 0.50516E+02
rms(prec ) = 0.50585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3164
0.7275 0.3213 0.3213 0.2109 0.2227 0.2227 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2853.40865169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.37378381
PAW double counting = 2027638.86474904 -2027082.69699915
entropy T*S EENTRO = 0.08213794
eigenvalues EBANDS = -652.83765294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1143.18731986 eV
energy without entropy = 1143.10518191 energy(sigma->0) = 1143.15994054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.3600033E-01 (-0.2213980E-01)
number of electron 135.9999998 magnetization 0.1086158
augmentation part -7.7009275 magnetization 0.1057685
Broyden mixing:
rms(total) = 0.49309E+02 rms(broyden)= 0.49309E+02
rms(prec ) = 0.49381E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2933
0.7282 0.3472 0.3472 0.2189 0.2204 0.2204 0.1737 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2853.16430893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.38853765
PAW double counting = 2037358.23429993 -2036802.07390421
entropy T*S EENTRO = 0.08726596
eigenvalues EBANDS = -653.02901540
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1143.22332018 eV
energy without entropy = 1143.13605422 energy(sigma->0) = 1143.19423153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1328667E+01 (-0.3096174E-01)
number of electron 135.9999999 magnetization 0.1068774
augmentation part -7.7057419 magnetization 0.0522745
Broyden mixing:
rms(total) = 0.49999E+02 rms(broyden)= 0.49999E+02
rms(prec ) = 0.50073E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3462
0.7288 0.3883 0.3883 0.4138 0.2497 0.2682 0.2682 0.2053 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2855.68235757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.27084458
PAW double counting = 1997177.05308506 -1996620.90025784
entropy T*S EENTRO = 0.08586808
eigenvalues EBANDS = -651.94836095
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.89465268 eV
energy without entropy = 1141.80878460 energy(sigma->0) = 1141.86602999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.7213826E-01 (-0.7865727E-02)
number of electron 135.9999999 magnetization 0.1065957
augmentation part -7.7120632 magnetization 0.0559810
Broyden mixing:
rms(total) = 0.49005E+02 rms(broyden)= 0.49005E+02
rms(prec ) = 0.49081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3279
0.7286 0.4680 0.4049 0.4049 0.2455 0.2723 0.2723 0.2095 0.2095 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2855.71498748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.27510249
PAW double counting = 2003417.39335324 -2002861.24256340
entropy T*S EENTRO = 0.08433061
eigenvalues EBANDS = -651.98003653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.82251442 eV
energy without entropy = 1141.73818381 energy(sigma->0) = 1141.79440422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.3558088E-01 (-0.4967871E-02)
number of electron 135.9999999 magnetization 0.1077472
augmentation part -7.7142249 magnetization 0.0461997
Broyden mixing:
rms(total) = 0.48863E+02 rms(broyden)= 0.48863E+02
rms(prec ) = 0.48939E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3276
0.7286 0.4106 0.4106 0.3416 0.3416 0.2227 0.2829 0.2829 0.2134 0.2134
0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2855.73457033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.27284391
PAW double counting = 1997354.73284751 -1996798.57102552
entropy T*S EENTRO = 0.08516161
eigenvalues EBANDS = -652.01015628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.78693354 eV
energy without entropy = 1141.70177193 energy(sigma->0) = 1141.75854633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5594898E-01 (-0.4166468E-02)
number of electron 135.9999999 magnetization 0.0771627
augmentation part -7.7132671 magnetization 0.0412703
Broyden mixing:
rms(total) = 0.49002E+02 rms(broyden)= 0.49002E+02
rms(prec ) = 0.49077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3210
0.7286 0.4790 0.3854 0.3854 0.2435 0.2281 0.2281 0.2831 0.2831 0.2176
0.2176 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2855.81621456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.24236260
PAW double counting = 1983094.56658997 -1982538.39088443
entropy T*S EENTRO = 0.08662229
eigenvalues EBANDS = -652.03028660
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.73098455 eV
energy without entropy = 1141.64436226 energy(sigma->0) = 1141.70211046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6588022E+00 (-0.7940558E-01)
number of electron 135.9999999 magnetization 0.1922009
augmentation part -7.7174120 magnetization 0.0658417
Broyden mixing:
rms(total) = 0.48680E+02 rms(broyden)= 0.48680E+02
rms(prec ) = 0.48760E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
0.8885 0.8885 0.7292 0.6197 0.6197 0.2402 0.3838 0.3838 0.3163 0.3163
0.2377 0.2377 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2855.89198928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.21352100
PAW double counting = 1972706.94638519 -1972150.69234324
entropy T*S EENTRO = 0.05252511
eigenvalues EBANDS = -652.68639492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.07218233 eV
energy without entropy = 1141.01965722 energy(sigma->0) = 1141.05467396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3937327E+01 (-0.4959568E+00)
number of electron 135.9999998 magnetization 0.3121659
augmentation part -7.6163198 magnetization -0.7016094
Broyden mixing:
rms(total) = 0.49617E+02 rms(broyden)= 0.49617E+02
rms(prec ) = 0.49710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5003
1.0844 1.0844 0.7034 0.7034 0.7304 0.2402 0.4294 0.4294 0.3407 0.3407
0.2445 0.2445 0.2144 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2848.99119090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.38079741
PAW double counting = 2014358.85675937 -2013802.92728374
entropy T*S EENTRO = -0.02166344
eigenvalues EBANDS = -655.08383525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1145.00950910 eV
energy without entropy = 1145.03117254 energy(sigma->0) = 1145.01673025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.6146426E+00 (-0.2420971E+01)
number of electron 135.9999996 magnetization 0.3251103
augmentation part -7.5617358 magnetization 0.4768299
Broyden mixing:
rms(total) = 0.53195E+02 rms(broyden)= 0.53195E+02
rms(prec ) = 0.53250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4944
1.1675 1.1675 0.7368 0.7368 0.7301 0.2402 0.4488 0.4488 0.3437 0.3437
0.2535 0.2535 0.2184 0.2184 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2847.37978585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.78786059
PAW double counting = 2000824.67451538 -2000268.84617796
entropy T*S EENTRO = -0.04518788
eigenvalues EBANDS = -656.54887186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1145.62415171 eV
energy without entropy = 1145.66933960 energy(sigma->0) = 1145.63921434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1574215E+00 (-0.1919437E+00)
number of electron 135.9999995 magnetization 0.2818819
augmentation part -7.5673963 magnetization 0.3374234
Broyden mixing:
rms(total) = 0.52828E+02 rms(broyden)= 0.52828E+02
rms(prec ) = 0.52885E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4611
1.1337 1.1337 0.7234 0.7234 0.7300 0.2402 0.4405 0.4405 0.3433 0.3433
0.2461 0.2461 0.2169 0.2169 0.1145 0.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2848.09216895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.70461248
PAW double counting = 2001615.09371579 -2001059.27688528
entropy T*S EENTRO = -0.02122280
eigenvalues EBANDS = -656.08961655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1145.46673020 eV
energy without entropy = 1145.48795300 energy(sigma->0) = 1145.47380447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.5120657E+00 (-0.1656039E+00)
number of electron 135.9999995 magnetization 0.4268677
augmentation part -7.5983528 magnetization 0.7856220
Broyden mixing:
rms(total) = 0.52905E+02 rms(broyden)= 0.52905E+02
rms(prec ) = 0.52967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4655
1.1793 1.1793 0.7169 0.7169 0.7300 0.2402 0.4164 0.4164 0.3232 0.3232
0.3357 0.3357 0.2377 0.2377 0.2117 0.2117 0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2848.22431396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.83701507
PAW double counting = 2018878.36973610 -2018322.54990402
entropy T*S EENTRO = 0.03061195
eigenvalues EBANDS = -656.39197094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1144.95466454 eV
energy without entropy = 1144.92405258 energy(sigma->0) = 1144.94446055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.7872293E+01 (-0.2476688E+01)
number of electron 135.9999992 magnetization 0.3622633
augmentation part -7.6248256 magnetization 0.3743599
Broyden mixing:
rms(total) = 0.52603E+02 rms(broyden)= 0.52603E+02
rms(prec ) = 0.52681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
1.1743 1.1743 0.7489 0.7489 0.7334 0.3792 0.2402 0.4465 0.4465 0.3260
0.3260 0.3038 0.3038 0.2351 0.2351 0.2129 0.2023 0.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2851.67380657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.96493309
PAW double counting = 1857422.05934709 -1856865.86801016
entropy T*S EENTRO = -0.02149403
eigenvalues EBANDS = -662.00625235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1137.08237137 eV
energy without entropy = 1137.10386539 energy(sigma->0) = 1137.08953604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1929911E+01 (-0.4711849E+00)
number of electron 135.9999991 magnetization 0.4150301
augmentation part -7.6342511 magnetization 0.6681336
Broyden mixing:
rms(total) = 0.46233E+02 rms(broyden)= 0.46233E+02
rms(prec ) = 0.46326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4562
1.2228 1.2228 0.7101 0.7101 0.7351 0.2402 0.4043 0.4043 0.4292 0.4292
0.3374 0.3374 0.2521 0.2521 0.2369 0.2369 0.2075 0.1966 0.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2847.75494735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.06382597
PAW double counting = 2044765.19904839 -2044209.28304268
entropy T*S EENTRO = -0.03521400
eigenvalues EBANDS = -667.46707842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1135.15246044 eV
energy without entropy = 1135.18767444 energy(sigma->0) = 1135.16419844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8790285E+00 (-0.6106840E-01)
number of electron 135.9999991 magnetization 0.5985572
augmentation part -7.6323401 magnetization 0.7917840
Broyden mixing:
rms(total) = 0.45035E+02 rms(broyden)= 0.45035E+02
rms(prec ) = 0.45133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4706
1.2590 1.2590 0.7065 0.7065 0.7331 0.6295 0.6295 0.2402 0.4389 0.4389
0.3327 0.3327 0.2928 0.2928 0.2408 0.2408 0.2150 0.1967 0.1217 0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2849.53119325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.94390700
PAW double counting = 1983633.50734609 -1983077.51838048
entropy T*S EENTRO = -0.03626827
eigenvalues EBANDS = -666.76168563
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1134.27343194 eV
energy without entropy = 1134.30970021 energy(sigma->0) = 1134.28552136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.5895235E+01 (-0.4192478E+00)
number of electron 135.9999990 magnetization 0.9586127
augmentation part -7.6038624 magnetization 0.9710934
Broyden mixing:
rms(total) = 0.47569E+02 rms(broyden)= 0.47569E+02
rms(prec ) = 0.47645E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5222
1.4129 1.4129 0.9908 0.9908 0.6978 0.6978 0.7258 0.2402 0.4738 0.4738
0.3737 0.3737 0.3463 0.3463 0.2444 0.2444 0.2144 0.2144 0.2096 0.1791
0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2842.96730300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.85507703
PAW double counting = 1660698.49385455 -1660142.19480535
entropy T*S EENTRO = 0.00850222
eigenvalues EBANDS = -667.87402538
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1140.16866649 eV
energy without entropy = 1140.16016427 energy(sigma->0) = 1140.16583242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.1020715E+02 (-0.9338605E+00)
number of electron 135.9999990 magnetization 1.1561280
augmentation part -7.5227123 magnetization -0.6607200
Broyden mixing:
rms(total) = 0.53130E+02 rms(broyden)= 0.53130E+02
rms(prec ) = 0.53170E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5120
1.4182 1.4182 1.0228 1.0228 0.7156 0.7156 0.7258 0.2402 0.4687 0.4687
0.3755 0.3755 0.3491 0.3491 0.2440 0.2440 0.2175 0.2175 0.2097 0.1812
0.1812 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2843.18773119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.16004216
PAW double counting = 1128100.88310145 -1127544.20671664
entropy T*S EENTRO = 0.00476919
eigenvalues EBANDS = -658.51508474
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1150.37581638 eV
energy without entropy = 1150.37104719 energy(sigma->0) = 1150.37422665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.6192191E+01 (-0.1114562E+01)
number of electron 135.9999989 magnetization 1.1828002
augmentation part -7.4973736 magnetization -1.6113702
Broyden mixing:
rms(total) = 0.65564E+02 rms(broyden)= 0.65563E+02
rms(prec ) = 0.65579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5097
1.4232 1.4232 0.9963 0.9963 0.6930 0.6930 0.7153 0.2402 0.3525 0.4909
0.4909 0.3967 0.3967 0.3726 0.3726 0.2166 0.2166 0.2518 0.2518 0.2333
0.2140 0.1840 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2833.54690837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.87863397
PAW double counting = 909504.95570246 -908948.22458910
entropy T*S EENTRO = -0.02271826
eigenvalues EBANDS = -663.27236606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1156.56800716 eV
energy without entropy = 1156.59072542 energy(sigma->0) = 1156.57557992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.1892702E+01 (-0.5800865E+00)
number of electron 135.9999988 magnetization 1.3326120
augmentation part -7.4791730 magnetization -1.1355154
Broyden mixing:
rms(total) = 0.67812E+02 rms(broyden)= 0.67812E+02
rms(prec ) = 0.67825E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5009
1.4259 1.4259 1.0409 1.0409 0.7165 0.7165 0.7096 0.2402 0.4979 0.4979
0.3902 0.3902 0.3658 0.3658 0.2559 0.2559 0.2780 0.2481 0.2481 0.2081
0.2081 0.2103 0.1831 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2832.46526700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.38981504
PAW double counting = 885070.08846090 -884513.36900476
entropy T*S EENTRO = -0.03072629
eigenvalues EBANDS = -663.93045910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1158.46070918 eV
energy without entropy = 1158.49143547 energy(sigma->0) = 1158.47095127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1858602E+01 (-0.6070891E+00)
number of electron 135.9999988 magnetization 1.4075898
augmentation part -7.4880769 magnetization -1.3275227
Broyden mixing:
rms(total) = 0.70620E+02 rms(broyden)= 0.70620E+02
rms(prec ) = 0.70630E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5218
1.4309 1.4309 1.1706 1.1706 0.7575 0.7575 0.7111 0.2402 0.4846 0.4846
0.5074 0.5074 0.3958 0.3958 0.3648 0.3648 0.2627 0.2627 0.2153 0.2153
0.2218 0.2218 0.1845 0.1845 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2829.78403681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.62331157
PAW double counting = 753817.66353776 -753260.81013183
entropy T*S EENTRO = -0.02940617
eigenvalues EBANDS = -665.65486032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1160.31931153 eV
energy without entropy = 1160.34871770 energy(sigma->0) = 1160.32911358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1238995E+01 (-0.9111555E+00)
number of electron 135.9999988 magnetization 1.7382434
augmentation part -7.4852053 magnetization -1.0197922
Broyden mixing:
rms(total) = 0.72527E+02 rms(broyden)= 0.72527E+02
rms(prec ) = 0.72536E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5519
1.5437 1.5437 1.3403 1.3403 0.8491 0.8491 0.6981 0.2402 0.5450 0.5450
0.5427 0.5427 0.4063 0.4063 0.3708 0.3708 0.2759 0.2759 0.2964 0.2409
0.2409 0.1936 0.1936 0.2077 0.1871 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2832.83271309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.50841640
PAW double counting = 684224.05032652 -683667.05215066
entropy T*S EENTRO = -0.03038674
eigenvalues EBANDS = -663.10386345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1159.08031666 eV
energy without entropy = 1159.11070339 energy(sigma->0) = 1159.09044557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3547666E+01 (-0.1003060E+01)
number of electron 135.9999989 magnetization 1.9118732
augmentation part -7.5313035 magnetization -0.8419852
Broyden mixing:
rms(total) = 0.74953E+02 rms(broyden)= 0.74953E+02
rms(prec ) = 0.74961E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5375
1.5794 1.5794 1.3322 1.3322 0.8603 0.8603 0.6977 0.5488 0.5488 0.2402
0.5387 0.5387 0.4067 0.4067 0.3703 0.3703 0.2656 0.2656 0.2901 0.2436
0.2436 0.2098 0.1865 0.1944 0.1944 0.1026 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2835.59534080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.89721179
PAW double counting = 516883.98088591 -516326.76795023
entropy T*S EENTRO = -0.00737478
eigenvalues EBANDS = -659.64254610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.62798269 eV
energy without entropy = 1162.63535747 energy(sigma->0) = 1162.63044095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1782717E+01 (-0.3684358E+00)
number of electron 135.9999989 magnetization 1.8557729
augmentation part -7.5335987 magnetization -0.8577805
Broyden mixing:
rms(total) = 0.77474E+02 rms(broyden)= 0.77474E+02
rms(prec ) = 0.77479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5251
1.5857 1.5857 1.3285 1.3285 0.8637 0.8637 0.6987 0.5448 0.5448 0.5411
0.5411 0.2402 0.4067 0.4067 0.3691 0.3691 0.2719 0.2719 0.0844 0.2680
0.2507 0.2507 0.1993 0.1993 0.2190 0.1836 0.1836 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2833.59269002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.05319280
PAW double counting = 457072.78539013 -456515.53852872
entropy T*S EENTRO = 0.00952505
eigenvalues EBANDS = -660.75732487
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1164.41069925 eV
energy without entropy = 1164.40117420 energy(sigma->0) = 1164.40752424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5408124E+00 (-0.2234191E+00)
number of electron 135.9999988 magnetization 1.8397829
augmentation part -7.5208550 magnetization -0.6945460
Broyden mixing:
rms(total) = 0.76858E+02 rms(broyden)= 0.76858E+02
rms(prec ) = 0.76864E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5160
1.5874 1.5874 1.3302 1.3302 0.8638 0.8638 0.6985 0.5472 0.5472 0.5416
0.5416 0.2402 0.4070 0.4070 0.3697 0.3697 0.2803 0.2803 0.2722 0.2722
0.2325 0.2325 0.1981 0.1981 0.1977 0.1889 0.1386 0.1386 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2832.18270935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.07714421
PAW double counting = 467314.15896410 -466756.85689534
entropy T*S EENTRO = -0.00257133
eigenvalues EBANDS = -662.72727750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1163.86988685 eV
energy without entropy = 1163.87245818 energy(sigma->0) = 1163.87074396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1535193E+01 (-0.1019293E+00)
number of electron 135.9999988 magnetization 1.8634888
augmentation part -7.5216011 magnetization -0.5916485
Broyden mixing:
rms(total) = 0.76849E+02 rms(broyden)= 0.76849E+02
rms(prec ) = 0.76855E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5270
1.5931 1.5931 1.3374 1.3374 0.8693 0.8693 0.6984 0.5479 0.5479 0.2402
0.5445 0.5445 0.3715 0.3715 0.4077 0.4077 0.3668 0.3668 0.3000 0.3000
0.2950 0.2675 0.2675 0.2394 0.2394 0.1952 0.1952 0.2059 0.1875 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2831.70313510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.24986855
PAW double counting = 474744.89916588 -474187.60032974
entropy T*S EENTRO = -0.00213676
eigenvalues EBANDS = -663.56652223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.33469398 eV
energy without entropy = 1162.33683074 energy(sigma->0) = 1162.33540623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1018969E+01 (-0.7220158E-01)
number of electron 135.9999988 magnetization 1.8497593
augmentation part -7.5239184 magnetization -0.9121612
Broyden mixing:
rms(total) = 0.77796E+02 rms(broyden)= 0.77796E+02
rms(prec ) = 0.77802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5272
1.6030 1.6030 1.3276 1.3276 0.8694 0.8694 0.6994 0.4595 0.5717 0.5717
0.2402 0.5398 0.5398 0.3509 0.3509 0.4092 0.4092 0.3697 0.3697 0.3078
0.3078 0.3046 0.2901 0.2901 0.2378 0.2378 0.2052 0.1876 0.1956 0.1956
0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2832.52772269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.49401831
PAW double counting = 467411.66549583 -466854.38391516
entropy T*S EENTRO = -0.00369787
eigenvalues EBANDS = -662.45999968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1163.35366258 eV
energy without entropy = 1163.35736044 energy(sigma->0) = 1163.35489520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3868654E+00 (-0.3707170E-01)
number of electron 135.9999988 magnetization 1.9316373
augmentation part -7.5292817 magnetization -0.8461909
Broyden mixing:
rms(total) = 0.77853E+02 rms(broyden)= 0.77853E+02
rms(prec ) = 0.77859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5409
1.6393 1.6393 1.3252 1.3252 0.7976 0.8685 0.8685 0.7006 0.6225 0.6225
0.2402 0.5374 0.5374 0.4226 0.4226 0.4118 0.4118 0.3490 0.3490 0.3496
0.3496 0.3086 0.3086 0.3146 0.1955 0.1955 0.2384 0.2384 0.1877 0.2040
0.2245 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2831.27724455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.03211995
PAW double counting = 476644.66813699 -476087.41789483
entropy T*S EENTRO = -0.00475062
eigenvalues EBANDS = -663.52685032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1162.96679719 eV
energy without entropy = 1162.97154781 energy(sigma->0) = 1162.96838073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.3315991E+01 (-0.3638078E+00)
number of electron 135.9999988 magnetization 2.1159414
augmentation part -7.5293702 magnetization -0.5555593
Broyden mixing:
rms(total) = 0.79753E+02 rms(broyden)= 0.79753E+02
rms(prec ) = 0.79759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5576
1.5532 1.5532 1.3474 1.3474 0.9335 0.9335 0.8880 0.8880 0.6903 0.2402
0.5771 0.5771 0.5402 0.5402 0.4380 0.4380 0.4168 0.4168 0.3941 0.3941
0.3580 0.3580 0.3091 0.3091 0.3062 0.2926 0.2371 0.2371 0.1957 0.1957
0.2048 0.1876 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2831.47153017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.27470785
PAW double counting = 436435.90895136 -435878.52573852
entropy T*S EENTRO = -0.00424760
eigenvalues EBANDS = -662.90745968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1166.28278803 eV
energy without entropy = 1166.28703562 energy(sigma->0) = 1166.28420389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2857311E+01 (-0.4817435E+00)
number of electron 135.9999986 magnetization 2.2190262
augmentation part -7.5025382 magnetization -0.8600254
Broyden mixing:
rms(total) = 0.80487E+02 rms(broyden)= 0.80487E+02
rms(prec ) = 0.80493E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5848
1.7567 1.7567 1.4280 1.4280 1.1090 1.1090 0.9132 0.9132 0.6466 0.6466
0.2402 0.6801 0.4477 0.4477 0.5299 0.5299 0.4224 0.4224 0.4132 0.4132
0.3780 0.3780 0.3047 0.3047 0.3408 0.2815 0.2815 0.2368 0.2368 0.1957
0.1957 0.2049 0.1876 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2825.45819210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.88430248
PAW double counting = 422190.30224782 -421633.08177941
entropy T*S EENTRO = -0.02303490
eigenvalues EBANDS = -668.27236086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1169.14009854 eV
energy without entropy = 1169.16313344 energy(sigma->0) = 1169.14777684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3109703E+00 (-0.5607324E+00)
number of electron 135.9999986 magnetization 2.1825585
augmentation part -7.4942617 magnetization -0.5669495
Broyden mixing:
rms(total) = 0.81590E+02 rms(broyden)= 0.81590E+02
rms(prec ) = 0.81599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5693
1.7486 1.7486 1.4287 1.4287 1.0922 1.0922 0.9129 0.9129 0.6795 0.6373
0.6373 0.2402 0.4475 0.4475 0.5348 0.5348 0.4220 0.4220 0.4151 0.4151
0.3815 0.3815 0.3049 0.3049 0.3424 0.2870 0.2870 0.2369 0.2369 0.1957
0.1957 0.2049 0.1876 0.0775 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2822.94482374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.83378659
PAW double counting = 465592.34422764 -465035.30270807
entropy T*S EENTRO = -0.03253709
eigenvalues EBANDS = -670.95876442
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1168.82912819 eV
energy without entropy = 1168.86166528 energy(sigma->0) = 1168.83997389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.6854338E+00 (-0.1305913E+00)
number of electron 135.9999985 magnetization 2.1821328
augmentation part -7.5002443 magnetization -0.7074856
Broyden mixing:
rms(total) = 0.81187E+02 rms(broyden)= 0.81187E+02
rms(prec ) = 0.81196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
1.7749 1.7749 1.4211 1.4211 1.0967 1.0967 0.8955 0.8955 0.6481 0.6481
0.6709 0.2402 0.4473 0.4473 0.5332 0.5332 0.4217 0.4217 0.4145 0.4145
0.3868 0.3868 0.3457 0.3048 0.3048 0.2867 0.2867 0.2369 0.2369 0.1957
0.1957 0.2049 0.1876 0.1140 0.1140 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2823.25869024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.31383001
PAW double counting = 472063.38296768 -471506.34451417
entropy T*S EENTRO = -0.03285825
eigenvalues EBANDS = -670.84690105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1168.14369442 eV
energy without entropy = 1168.17655267 energy(sigma->0) = 1168.15464717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.6530136E-01 (-0.1140975E-01)
number of electron 135.9999985 magnetization 2.2357157
augmentation part -7.5016419 magnetization -0.6434070
Broyden mixing:
rms(total) = 0.81073E+02 rms(broyden)= 0.81073E+02
rms(prec ) = 0.81081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
1.7765 1.7765 1.4209 1.4209 1.0962 1.0962 0.8957 0.8957 0.6479 0.6479
0.6707 0.2402 0.5333 0.5333 0.4473 0.4473 0.4216 0.4216 0.4145 0.4145
0.3867 0.3867 0.3456 0.3048 0.3048 0.2866 0.2866 0.2369 0.2369 0.1957
0.1957 0.2049 0.1876 0.1186 0.1186 0.1026 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2823.20875682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.20028775
PAW double counting = 471229.09494305 -470672.04415811
entropy T*S EENTRO = -0.03252885
eigenvalues EBANDS = -670.95773622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1168.20899578 eV
energy without entropy = 1168.24152463 energy(sigma->0) = 1168.21983873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1443789E+01 (-0.2214672E-01)
number of electron 135.9999985 magnetization 2.5184081
augmentation part -7.5009517 magnetization -0.5889074
Broyden mixing:
rms(total) = 0.81763E+02 rms(broyden)= 0.81763E+02
rms(prec ) = 0.81771E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5503
1.7594 1.7594 1.4230 1.4230 1.0635 1.0635 0.9119 0.9119 0.6698 0.6164
0.6164 0.2402 0.5347 0.5347 0.4457 0.4457 0.4446 0.4446 0.4171 0.4171
0.4004 0.4004 0.3877 0.3877 0.3385 0.3048 0.3048 0.2758 0.2758 0.2367
0.2367 0.2049 0.1876 0.1957 0.1957 0.1026 0.1664 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2821.89453397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.20355223
PAW double counting = 457210.81506410 -456653.74138068
entropy T*S EENTRO = -0.02535425
eigenvalues EBANDS = -671.85497854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1169.65278490 eV
energy without entropy = 1169.67813915 energy(sigma->0) = 1169.66123631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4378113E+01 (-0.4689127E+00)
number of electron 135.9999985 magnetization 2.9619529
augmentation part -7.4911164 magnetization -0.5062774
Broyden mixing:
rms(total) = 0.85766E+02 rms(broyden)= 0.85766E+02
rms(prec ) = 0.85773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5697
1.7856 1.7856 1.3874 1.3874 1.0974 1.0974 0.9707 0.9707 0.8254 0.8254
0.6374 0.6374 0.2402 0.6276 0.4497 0.4497 0.4861 0.4861 0.4196 0.4196
0.4350 0.4350 0.3847 0.3566 0.3566 0.3100 0.3100 0.2794 0.2794 0.2881
0.2881 0.2369 0.2369 0.1957 0.1957 0.2049 0.1876 0.1026 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2821.99611219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.39027699
PAW double counting = 571874.08270711 -571316.80474360
entropy T*S EENTRO = -0.00881726
eigenvalues EBANDS = -672.40937962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1174.03089792 eV
energy without entropy = 1174.03971518 energy(sigma->0) = 1174.03383701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.8052521E+01 (-0.1432958E+01)
number of electron 135.9999984 magnetization 3.0717641
augmentation part -7.4779360 magnetization -0.6461612
Broyden mixing:
rms(total) = 0.94378E+02 rms(broyden)= 0.94378E+02
rms(prec ) = 0.94386E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5604
1.7958 1.7958 1.3810 1.3810 1.0958 1.0958 0.9880 0.9880 0.8375 0.8375
0.6441 0.6441 0.2402 0.6332 0.4498 0.4498 0.4851 0.4851 0.4200 0.4200
0.4325 0.4325 0.3766 0.3766 0.3863 0.3069 0.3069 0.2678 0.2678 0.2870
0.2870 0.2369 0.2369 0.1957 0.1957 0.2049 0.1876 0.1026 0.1297 0.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2820.91271863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.62301155
PAW double counting = 384380.54737890 -383823.10542132
entropy T*S EENTRO = -0.00930878
eigenvalues EBANDS = -673.37102017
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1182.08341894 eV
energy without entropy = 1182.09272771 energy(sigma->0) = 1182.08652186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.3327056E+01 (-0.6966532E+00)
number of electron 135.9999984 magnetization 3.0199136
augmentation part -7.4592338 magnetization -0.9079445
Broyden mixing:
rms(total) = 0.11393E+03 rms(broyden)= 0.11393E+03
rms(prec ) = 0.11394E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5468
1.7967 1.7967 1.3808 1.3808 1.0958 1.0958 0.9885 0.9885 0.8373 0.8373
0.6442 0.6442 0.2402 0.6333 0.4498 0.4498 0.4851 0.4851 0.4200 0.4200
0.4327 0.4327 0.3762 0.3762 0.3863 0.3069 0.3069 0.2678 0.2678 0.2869
0.2869 0.2369 0.2369 0.1957 0.1957 0.2049 0.1876 0.0031 0.1026 0.1282
0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2819.89537240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.02929214
PAW double counting = 381447.06571435 -380889.63923545
entropy T*S EENTRO = -0.01160051
eigenvalues EBANDS = -677.29137171
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1178.75636261 eV
energy without entropy = 1178.76796311 energy(sigma->0) = 1178.76022944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1220931E+01 (-0.3151872E+00)
number of electron 135.9999984 magnetization 3.0348718
augmentation part -7.4534030 magnetization -0.8178258
Broyden mixing:
rms(total) = 0.10422E+03 rms(broyden)= 0.10422E+03
rms(prec ) = 0.10422E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5347
1.7978 1.7978 1.3803 1.3803 1.0949 1.0949 0.9895 0.9895 0.8380 0.8380
0.6441 0.6441 0.2402 0.6335 0.4498 0.4498 0.4857 0.4857 0.4200 0.4200
0.4331 0.4331 0.3761 0.3761 0.3864 0.3068 0.3068 0.2667 0.2667 0.2872
0.2872 0.2369 0.2369 0.1957 0.1957 0.2049 0.1876 0.0176 0.0416 0.1337
0.1026 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2819.67729257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.63698767
PAW double counting = 375356.70906330 -374799.28673990
entropy T*S EENTRO = -0.01178526
eigenvalues EBANDS = -674.67648430
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1179.97729408 eV
energy without entropy = 1179.98907934 energy(sigma->0) = 1179.98122250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1034181E+01 (-0.9354103E-01)
number of electron 135.9999984 magnetization 3.0229525
augmentation part -7.4514943 magnetization -0.7865408
Broyden mixing:
rms(total) = 0.10432E+03 rms(broyden)= 0.10432E+03
rms(prec ) = 0.10432E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5295
1.7625 1.7625 1.3748 1.3748 1.0993 1.0993 1.0064 1.0064 0.8467 0.8467
0.6464 0.6464 0.6329 0.2402 0.4499 0.4499 0.4842 0.4842 0.4210 0.4210
0.4390 0.4390 0.3928 0.3928 0.3918 0.3057 0.3057 0.2644 0.2644 0.2914
0.2914 0.1020 0.1020 0.0324 0.2369 0.2369 0.1957 0.1957 0.2048 0.1876
0.1026 0.1693 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2819.15632029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.32292770
PAW double counting = 371911.23608177 -371353.82909895
entropy T*S EENTRO = -0.02229601
eigenvalues EBANDS = -675.51984624
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1178.94311306 eV
energy without entropy = 1178.96540907 energy(sigma->0) = 1178.95054506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1023513E+01 (-0.1760735E+00)
number of electron 135.9999984 magnetization 3.0110694
augmentation part -7.4422673 magnetization -0.9347906
Broyden mixing:
rms(total) = 0.10892E+03 rms(broyden)= 0.10892E+03
rms(prec ) = 0.10892E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5208
1.7930 1.7930 1.3686 1.3686 1.0974 1.0974 1.0132 1.0132 0.8392 0.8392
0.6442 0.6442 0.6266 0.2402 0.4499 0.4499 0.4875 0.4875 0.4205 0.4205
0.4412 0.4412 0.3913 0.3913 0.3984 0.3051 0.3051 0.2594 0.2594 0.1265
0.1265 0.2927 0.2927 0.0346 0.2369 0.2369 0.1957 0.1957 0.2049 0.1876
0.1026 0.0793 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2818.24874692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.34201338
PAW double counting = 374089.64860782 -373532.27034833
entropy T*S EENTRO = -0.03043798
eigenvalues EBANDS = -676.34795538
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1179.96662630 eV
energy without entropy = 1179.99706428 energy(sigma->0) = 1179.97677229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1451534E+01 (-0.1282126E+00)
number of electron 135.9999984 magnetization 2.1851809
augmentation part -7.4373513 magnetization -1.5623613
Broyden mixing:
rms(total) = 0.11356E+03 rms(broyden)= 0.11356E+03
rms(prec ) = 0.11356E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4822
2.1817 1.6847 0.9623 0.9623 1.0971 1.0971 0.7371 0.7371 0.6543 0.6543
0.4739 0.4739 0.6104 0.6104 0.1288 0.1288 0.4538 0.4538 0.3913 0.3913
0.2092 0.2092 0.0368 0.2099 0.2099 0.2805 0.2805 0.3622 0.3453 0.3453
0.2879 0.2879 0.2527 0.0806 0.1910 0.1910 0.1099 0.1611 0.1611 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2817.90415768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.47187276
PAW double counting = 375069.00824069 -374511.61456644
entropy T*S EENTRO = -0.03681351
eigenvalues EBANDS = -677.02325857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1178.51509220 eV
energy without entropy = 1178.55190571 energy(sigma->0) = 1178.52736337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6488622E+02 (-0.6224546E+02)
number of electron 135.9999984 magnetization 3.0148040
augmentation part -7.4097967 magnetization -0.6216726
Broyden mixing:
rms(total) = 0.63444E+02 rms(broyden)= 0.63444E+02
rms(prec ) = 0.63477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
2.1814 1.7665 0.9242 0.9242 1.0600 1.0600 0.7406 0.7406 0.6338 0.6338
0.4765 0.4765 0.6022 0.6022 0.1383 0.1383 0.2077 0.2077 0.4026 0.4026
0.4364 0.4364 0.0375 0.2206 0.2206 0.2653 0.2653 0.3505 0.3505 0.3487
0.2817 0.2817 0.2704 0.2535 0.2535 0.0832 0.1156 0.1156 0.1817 0.1817
0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2773.11576610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.61221610
PAW double counting = 1408211.40723520 -1407658.97631224
entropy T*S EENTRO = 0.01923942
eigenvalues EBANDS = -707.87838489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1243.40131577 eV
energy without entropy = 1243.38207634 energy(sigma->0) = 1243.39490262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.5469238E+01 (-0.1525465E+02)
number of electron 135.9999986 magnetization 3.1847894
augmentation part -7.4770666 magnetization -1.4511334
Broyden mixing:
rms(total) = 0.83929E+02 rms(broyden)= 0.83929E+02
rms(prec ) = 0.83947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4674
2.1801 1.7973 0.9024 0.9024 1.0112 1.0112 0.7290 0.7290 0.6708 0.6708
0.4732 0.4732 0.5816 0.5816 0.1529 0.1529 0.4157 0.4157 0.4351 0.4351
0.2378 0.2378 0.4023 0.0367 0.3495 0.3495 0.2290 0.2290 0.2832 0.2832
0.2945 0.2945 0.1611 0.1611 0.2407 0.2407 0.0785 0.1529 0.1529 0.1800
0.1572 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2783.92647765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -200.27607962
PAW double counting = 984518.51696673 -983965.72242664
entropy T*S EENTRO = -0.00819436
eigenvalues EBANDS = -713.20923097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1237.93207797 eV
energy without entropy = 1237.94027233 energy(sigma->0) = 1237.93480942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.8686413E+01 (-0.7465339E+01)
number of electron 135.9999987 magnetization 3.1904735
augmentation part -7.4818041 magnetization -1.5021191
Broyden mixing:
rms(total) = 0.88472E+02 rms(broyden)= 0.88472E+02
rms(prec ) = 0.88492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4561
2.1749 1.7722 0.8918 0.8918 1.0143 1.0143 0.7322 0.7322 0.6679 0.6679
0.6233 0.4650 0.4650 0.5669 0.4407 0.4407 0.1291 0.1291 0.3695 0.3695
0.2582 0.2582 0.4145 0.3560 0.3560 0.2944 0.2944 0.2079 0.2079 0.0335
0.1015 0.1015 0.2969 0.2969 0.2709 0.2709 0.0586 0.2367 0.1732 0.1732
0.1841 0.1153 0.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2788.07912555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -206.07273630
PAW double counting = 980481.81049802 -979928.60864024
entropy T*S EENTRO = -0.00632837
eigenvalues EBANDS = -712.35552275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1229.24566529 eV
energy without entropy = 1229.25199366 energy(sigma->0) = 1229.24777475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3833567E+01 (-0.1150472E+01)
number of electron 135.9999988 magnetization 3.3278390
augmentation part -7.4908531 magnetization -1.5622601
Broyden mixing:
rms(total) = 0.88220E+02 rms(broyden)= 0.88220E+02
rms(prec ) = 0.88242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4579
2.1608 1.7992 0.8983 0.8983 1.0141 1.0141 0.7386 0.7386 0.6211 0.6211
0.6220 0.4660 0.4660 0.5640 0.1563 0.1563 0.2144 0.2144 0.4094 0.4094
0.4435 0.4435 0.2317 0.2317 0.0375 0.4145 0.3554 0.3554 0.3304 0.3304
0.2883 0.2883 0.2051 0.2051 0.2730 0.2730 0.0871 0.1235 0.1235 0.1174
0.1856 0.1856 0.2432 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2787.68286038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -209.03880680
PAW double counting = 979224.59057440 -978671.29019422
entropy T*S EENTRO = 0.01231848
eigenvalues EBANDS = -713.73645409
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1225.41209787 eV
energy without entropy = 1225.39977939 energy(sigma->0) = 1225.40799171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1064019E+01 (-0.4624172E+00)
number of electron 135.9999987 magnetization 2.7462692
augmentation part -7.4694105 magnetization -2.7957355
Broyden mixing:
rms(total) = 0.88009E+02 rms(broyden)= 0.88009E+02
rms(prec ) = 0.88030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4374
2.2014 2.0257 1.4174 0.7008 0.7008 0.6912 0.5661 0.5661 0.6111 0.6111
0.3013 0.3013 0.3927 0.3927 0.1334 0.1334 0.4113 0.4113 0.4587 0.0407
0.2016 0.2016 0.1355 0.1355 0.2679 0.2679 0.3651 0.3651 0.2706 0.2706
0.2638 0.2638 0.2803 0.2558 0.2558 0.0643 0.1154 0.1154 0.1756 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2791.72215841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.26489544
PAW double counting = 907083.86041484 -906530.16574807
entropy T*S EENTRO = -0.00671890
eigenvalues EBANDS = -706.91033514
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1224.34807935 eV
energy without entropy = 1224.35479825 energy(sigma->0) = 1224.35031898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2469401E+02 (-0.3075463E+02)
number of electron 135.9999986 magnetization 3.5951842
augmentation part -7.4223771 magnetization 0.1401704
Broyden mixing:
rms(total) = 0.53247E+02 rms(broyden)= 0.53246E+02
rms(prec ) = 0.53278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4425
2.1468 1.9529 1.5320 0.6819 0.6819 0.7290 0.7290 0.5431 0.5431 0.3913
0.3913 0.5885 0.5885 0.3794 0.3794 0.1702 0.1702 0.3783 0.3783 0.2833
0.2833 0.3765 0.3765 0.3748 0.3346 0.1908 0.1908 0.2755 0.2755 0.2849
0.2849 0.0394 0.0683 0.0683 0.2623 0.1822 0.1822 0.1049 0.1049 0.1213
0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2796.17554620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.36666127
PAW double counting = 1011386.56174948 -1010830.87409291
entropy T*S EENTRO = 0.00316083
eigenvalues EBANDS = -692.05205817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1199.65407223 eV
energy without entropy = 1199.65091140 energy(sigma->0) = 1199.65301862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3305335E+02 (-0.6471622E+01)
number of electron 135.9999984 magnetization 4.4705046
augmentation part -7.4189890 magnetization 2.2125783
Broyden mixing:
rms(total) = 0.51672E+02 rms(broyden)= 0.51672E+02
rms(prec ) = 0.51703E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4507
2.1512 2.0000 1.4892 0.8726 0.8726 0.6333 0.6333 0.6203 0.6203 0.4307
0.4307 0.5232 0.5232 0.5082 0.5082 0.3613 0.3613 0.1734 0.1734 0.3641
0.3641 0.0395 0.0688 0.0688 0.1913 0.1913 0.2753 0.2753 0.2689 0.2689
0.3395 0.3312 0.3312 0.2796 0.2796 0.2568 0.1179 0.1179 0.0953 0.1848
0.1848 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2812.59227421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.16013061
PAW double counting = 915885.56826680 -915329.70031499
entropy T*S EENTRO = -0.02355941
eigenvalues EBANDS = -679.94209032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1232.70741773 eV
energy without entropy = 1232.73097713 energy(sigma->0) = 1232.71527086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3941853E+02 (-0.7140681E+01)
number of electron 135.9999984 magnetization 5.0337987
augmentation part -7.4440901 magnetization 1.0088083
Broyden mixing:
rms(total) = 0.53441E+02 rms(broyden)= 0.53441E+02
rms(prec ) = 0.53461E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4586
2.1397 2.0218 1.1703 1.1703 0.8130 0.8130 0.9787 0.6319 0.6319 0.4226
0.4226 0.5197 0.5197 0.4294 0.4294 0.1640 0.1640 0.3159 0.3159 0.4289
0.4289 0.3710 0.3710 0.3978 0.0394 0.0656 0.0656 0.1922 0.1922 0.2774
0.2774 0.2940 0.2940 0.2405 0.2405 0.3189 0.2564 0.0786 0.1336 0.1336
0.1887 0.1887 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2820.52187320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -179.89302843
PAW double counting = 793095.60532682 -792539.71629263
entropy T*S EENTRO = 0.00277722
eigenvalues EBANDS = -665.90847785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1272.12595241 eV
energy without entropy = 1272.12317519 energy(sigma->0) = 1272.12502667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4089294E+01 (-0.2997497E+01)
number of electron 135.9999985 magnetization 5.0739166
augmentation part -7.4621101 magnetization 0.8411390
Broyden mixing:
rms(total) = 0.56499E+02 rms(broyden)= 0.56499E+02
rms(prec ) = 0.56509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4652
2.1399 2.0326 1.2960 1.1304 1.1304 0.8176 0.8176 0.6449 0.6449 0.3668
0.3668 0.5482 0.5482 0.4746 0.4746 0.4838 0.4838 0.1673 0.1673 0.3869
0.3869 0.2957 0.2957 0.3788 0.3788 0.0394 0.0679 0.0679 0.2918 0.2918
0.1920 0.1920 0.3279 0.2825 0.2825 0.2130 0.2130 0.2597 0.0774 0.1322
0.1322 0.2014 0.1746 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2827.00923903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -178.20487994
PAW double counting = 777965.63879162 -777410.01467467
entropy T*S EENTRO = -0.04441155
eigenvalues EBANDS = -656.70786071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1276.21524619 eV
energy without entropy = 1276.25965774 energy(sigma->0) = 1276.23005004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1026269E+02 (-0.1026452E+01)
number of electron 135.9999984 magnetization 4.1592576
augmentation part -7.4576987 magnetization 0.2570445
Broyden mixing:
rms(total) = 0.58453E+02 rms(broyden)= 0.58453E+02
rms(prec ) = 0.58463E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4536
2.0872 1.6763 1.6763 0.8574 0.8574 0.8625 0.8625 0.5414 0.5414 0.5403
0.5403 0.5681 0.5681 0.2066 0.2066 0.2844 0.2844 0.0633 0.0633 0.2524
0.2524 0.1550 0.1550 0.0189 0.4205 0.2808 0.2808 0.3936 0.0683 0.1274
0.1274 0.2665 0.2665 0.3022 0.3022 0.3368 0.2783 0.2177 0.2177 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 602.46973278
-Hartree energ DENC = -2823.98383022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -189.76813622
PAW double counting = 798908.43894002 -798352.66199954
entropy T*S EENTRO = -0.01474617
eigenvalues EBANDS = -658.61519504
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1265.95255330 eV
energy without entropy = 1265.96729946 energy(sigma->0) = 1265.95746869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
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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 = 14 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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