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 2025.01.09 14:32:21
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 = 1
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 0.77 0.32 0.72
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE F 08Apr2002
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE F 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.567 0.466 0.607- 32 0.25 6 1.25 16 1.56 30 2.14 15 2.59 11 2.64
2 0.753 0.902 0.319- 21 2.10 22 2.42
3 0.703 0.733 0.931- 40 1.61 24 2.29
4 0.100 0.984 0.534- 25 1.17
5 0.542 0.020 0.035-
6 0.658 0.476 0.794- 32 1.21 1 1.25 16 1.56 17 2.50
7 0.044 0.789 0.016- 40 1.52
8 0.203 0.920 0.078- 38 1.54
9 0.784 0.356 0.603- 11 2.11
10 0.702 0.613 0.182- 39 1.44 33 1.46 13 1.66
11 0.567 0.373 0.830- 9 2.11 1 2.64
12 0.436 0.147 0.219- 27 2.07
13 0.706 0.548 0.207- 39 0.23 10 1.66 17 1.77 30 1.86 33 2.07 16 2.45
14 0.078 0.744 0.565- 31 1.90 19 2.32
15 0.238 0.483 0.530- 1 2.59
16 0.755 0.485 0.544- 1 1.56 6 1.56 32 1.75 13 2.45
17 0.881 0.510 0.088- 13 1.77 6 2.50
18 0.203 0.666 0.940- 19 2.41
19 0.067 0.652 0.545- 14 2.32 18 2.41
20 0.502 0.821 0.782- 24 0.88 22 1.41 21 1.95
21 0.539 0.867 0.498- 22 0.82 20 1.95 2 2.10 24 2.26
22 0.577 0.861 0.636- 21 0.82 20 1.41 24 1.54 2 2.42
23 0.900 0.106 0.531-
24 0.612 0.817 0.827- 20 0.88 22 1.54 21 2.26 3 2.29
25 0.063 0.015 0.688- 4 1.17 29 1.73
26 0.635 0.310 0.251- 43 0.49
27 0.234 0.094 0.170- 12 2.07
28 0.122 0.333 0.766-
29 0.173 0.054 0.895- 25 1.73
30 0.497 0.526 0.350- 13 1.86 1 2.14
31 0.858 0.771 0.466- 14 1.90
32 0.547 0.466 0.642- 1 0.25 6 1.21 16 1.75
33 0.891 0.607 0.211- 10 1.46 13 2.07
34 0.398 0.263 0.453-
35 0.376 0.265 0.796-
36 0.104 0.127 0.044-
37 0.984 0.867 0.528-
38 0.325 0.952 0.249- 8 1.54
39 0.710 0.557 0.213- 13 0.23 10 1.44
40 0.857 0.770 0.036- 7 1.52 3 1.61
41 0.651 0.140 0.531-
42 0.392 0.082 0.514-
43 0.580 0.309 0.206- 26 0.49
44 0.102 0.188 0.876-
-----------------------------------------------------------------------------
| |
| 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 = 5.4186300000
B/A-ratio = 1.4142135558
C/A-ratio = 4.6739120405
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 5.4186300000)
A2 = ( 7.6631000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 25.3262000000, 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 .
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 : 1051.6326
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
position of ions in fractional coordinates (direct lattice)
0.567005540 0.465965660 0.607328790
0.752542180 0.901978490 0.319182310
0.702738920 0.733459600 0.931356760
0.099935010 0.984341510 0.534347750
0.541775270 0.019765590 0.035228100
0.658116770 0.475782800 0.793810100
0.043923950 0.789480860 0.015903630
0.202544620 0.920260200 0.077987810
0.783853490 0.356023180 0.603379800
0.702254310 0.612945480 0.182119790
0.567384290 0.373124580 0.830059050
0.435654940 0.147256710 0.218836090
0.705732980 0.547806920 0.207118930
0.078147030 0.743600560 0.564901980
0.238302440 0.483268570 0.529854800
0.754893780 0.485054270 0.543516310
0.881311370 0.510280200 0.087775310
0.203459690 0.665645980 0.939800490
0.067305080 0.652158060 0.544538710
0.502484920 0.820560450 0.782256000
0.539361060 0.866631670 0.497580740
0.577497350 0.860630080 0.636120080
0.899741800 0.105703450 0.531424670
0.612228730 0.816693740 0.827417100
0.062663600 0.014560010 0.687907570
0.635030980 0.309606000 0.250587170
0.233827630 0.093926110 0.169573670
0.122191570 0.333076830 0.765518950
0.172953420 0.053991530 0.895458790
0.497165580 0.526430250 0.349675660
0.858412100 0.770817870 0.466395470
0.546781530 0.466261430 0.642406520
0.891038310 0.607312120 0.210560830
0.398105460 0.263418230 0.453031570
0.375850640 0.264592890 0.796432320
0.104175280 0.127089860 0.044276940
0.984218160 0.867260460 0.527850280
0.325105780 0.951643250 0.248883180
0.709826220 0.556561110 0.212880280
0.856999300 0.770438350 0.036178040
0.651427370 0.139737790 0.531103070
0.392125230 0.081804260 0.513735530
0.579504390 0.308811550 0.206112280
0.102303520 0.188431890 0.876472430
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
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061516164 0.000000000 0.000000000 0.333333333
Length of vectors
0.065247746 0.039484802 0.061516164
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 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
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 0.061516 2.000000
0.065248 0.000000 0.061516 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 44
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 141120
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 4686
dimension x,y,z NGX = 40 NGY = 126 NGZ = 28
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 56
support grid NGXF= 80 NGYF= 252 NGZF= 56
ions per type = 25 8 1 9 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.59 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 17.18 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 = 1 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 41.30 8.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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 12.01 1.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 168.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.90 161.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.888294 1.678632 10.735891 0.789066
Thomas-Fermi vector in A = 2.009704
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
non-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 24
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 : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.06524775 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.06151616 0.333
0.06524775 0.00000000 0.06151616 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.33333333 0.333
0.50000000 0.00000000 0.33333333 0.333
position of ions in fractional coordinates (direct lattice)
0.56700554 0.46596566 0.60732879
0.75254218 0.90197849 0.31918231
0.70273892 0.73345960 0.93135676
0.09993501 0.98434151 0.53434775
0.54177527 0.01976559 0.03522810
0.65811677 0.47578280 0.79381010
0.04392395 0.78948086 0.01590363
0.20254462 0.92026020 0.07798781
0.78385349 0.35602318 0.60337980
0.70225431 0.61294548 0.18211979
0.56738429 0.37312458 0.83005905
0.43565494 0.14725671 0.21883609
0.70573298 0.54780692 0.20711893
0.07814703 0.74360056 0.56490198
0.23830244 0.48326857 0.52985480
0.75489378 0.48505427 0.54351631
0.88131137 0.51028020 0.08777531
0.20345969 0.66564598 0.93980049
0.06730508 0.65215806 0.54453871
0.50248492 0.82056045 0.78225600
0.53936106 0.86663167 0.49758074
0.57749735 0.86063008 0.63612008
0.89974180 0.10570345 0.53142467
0.61222873 0.81669374 0.82741710
0.06266360 0.01456001 0.68790757
0.63503098 0.30960600 0.25058717
0.23382763 0.09392611 0.16957367
0.12219157 0.33307683 0.76551895
0.17295342 0.05399153 0.89545879
0.49716558 0.52643025 0.34967566
0.85841210 0.77081787 0.46639547
0.54678153 0.46626143 0.64240652
0.89103831 0.60731212 0.21056083
0.39810546 0.26341823 0.45303157
0.37585064 0.26459289 0.79643232
0.10417528 0.12708986 0.04427694
0.98421816 0.86726046 0.52785028
0.32510578 0.95164325 0.24888318
0.70982622 0.55656111 0.21288028
0.85699930 0.77043835 0.03617804
0.65142737 0.13973779 0.53110307
0.39212523 0.08180426 0.51373553
0.57950439 0.30881155 0.20611228
0.10230352 0.18843189 0.87647243
position of ions in cartesian coordinates (Angst):
4.34502015 11.80113950 3.29089000
5.76680598 22.84368763 1.72953084
5.38515862 18.57574452 5.04667768
0.76581198 24.92962995 2.89543275
4.15167807 0.50058729 0.19088804
5.04321462 12.04977035 4.30136322
0.33659362 19.99455016 0.08617589
1.55211968 23.30669388 0.42258709
6.00674768 9.01671426 3.26949189
5.38144500 15.52357982 0.98683976
4.34792255 9.44982774 4.49778287
3.33846737 3.72945289 1.18579180
5.40810240 13.87386762 1.12230085
0.59884851 18.83257650 3.06099482
1.82613543 12.23935646 2.87108711
5.78482653 12.28458145 2.94511378
6.75357716 12.92345840 0.47562193
1.55913195 16.85828322 5.09243113
0.51576556 16.51668546 2.95065379
3.85059219 20.78167807 4.23875583
4.13317774 21.94848700 2.69620593
4.42541994 21.79648953 3.44689935
6.89481139 2.67706672 2.87959366
4.69156998 20.68374900 4.48346712
0.48019743 0.36874973 3.72751660
4.86630590 7.84114348 1.35783916
1.79184451 2.37879145 0.91885698
0.93636622 8.43557041 4.14806395
1.32535935 1.36740029 4.85215986
3.80982956 13.33247780 1.89476302
6.57809776 19.52188754 2.52722449
4.19004154 11.80863023 3.48096324
6.82811567 15.38090821 1.14095123
3.05072195 6.67138278 2.45481046
2.88018104 6.70113245 4.31557206
0.79830559 3.21870321 0.23992036
7.54216218 21.96441186 2.86022536
2.49131810 24.10150728 1.34860587
5.43946931 14.09557798 1.15351947
6.56727134 19.51227574 0.19603541
4.99195308 3.53902722 2.87785103
3.00489485 2.07179105 2.78374275
4.44080009 7.82102308 1.11684618
0.78396210 4.77226373 4.74927980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
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 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 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 107433. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4317. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1443
Maximum index for augmentation-charges 1111 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2393046E+04 (-0.5987621E+04)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3978.27005860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.05735097
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00632248
eigenvalues EBANDS = -360.66783937
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2393.04566495 eV
energy without entropy = 2393.03934248 energy(sigma->0) = 2393.04355746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1109800E+04 (-0.1064781E+04)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3978.27005860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.05735097
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00203062
eigenvalues EBANDS = -1470.46353102
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1283.24568145 eV
energy without entropy = 1283.24365083 energy(sigma->0) = 1283.24500458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1887912E+03 (-0.1831851E+03)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3978.27005860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.05735097
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00214655
eigenvalues EBANDS = -1659.25484768
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1094.45448072 eV
energy without entropy = 1094.45233417 energy(sigma->0) = 1094.45376520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1147601E+02 (-0.1128005E+02)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3978.27005860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.05735097
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00502148
eigenvalues EBANDS = -1670.72368584
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1082.97847453 eV
energy without entropy = 1082.98349601 energy(sigma->0) = 1082.98014836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4537577E+00 (-0.4501565E+00)
number of electron 167.9999994 magnetization
augmentation part 0.9378328 magnetization
Broyden mixing:
rms(total) = 0.35073E+03 rms(broyden)= 0.35073E+03
rms(prec ) = 0.35074E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3978.27005860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.05735097
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.01036542
eigenvalues EBANDS = -1671.17209965
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1082.52471678 eV
energy without entropy = 1082.53508220 energy(sigma->0) = 1082.52817192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.8919407E+02 (-0.9124834E+02)
number of electron 167.9999933 magnetization
augmentation part -0.6503772 magnetization
Broyden mixing:
rms(total) = 0.13270E+03 rms(broyden)= 0.13270E+03
rms(prec ) = 0.13275E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5990
1.5990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4560.59129228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.67860510
PAW double counting = 13744742.59798102-13744340.01292116
entropy T*S EENTRO = 0.00267490
eigenvalues EBANDS = -1005.18435351
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1171.71878853 eV
energy without entropy = 1171.71611363 energy(sigma->0) = 1171.71789689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.4755390E+03 (-0.3899718E+03)
number of electron 168.0000030 magnetization
augmentation part -3.1208155 magnetization
Broyden mixing:
rms(total) = 0.55580E+02 rms(broyden)= 0.55579E+02
rms(prec ) = 0.57116E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
1.7871 0.4891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4192.85975360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.60648586
PAW double counting = 34551877.21254842-34551482.75271042
entropy T*S EENTRO = -0.01781280
eigenvalues EBANDS = -1834.23711158
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.17974033 eV
energy without entropy = 696.19755313 energy(sigma->0) = 696.18567793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.3199210E+03 (-0.7109702E+03)
number of electron 167.9999961 magnetization
augmentation part 0.7210021 magnetization
Broyden mixing:
rms(total) = 0.42278E+02 rms(broyden)= 0.42277E+02
rms(prec ) = 0.43431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8047
1.8131 0.5183 0.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4211.55846990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.10863876
PAW double counting = 39599531.46492955-39599137.01996336
entropy T*S EENTRO = -0.00819680
eigenvalues EBANDS = -1488.11425534
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1016.10077736 eV
energy without entropy = 1016.10897416 energy(sigma->0) = 1016.10350963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.1733114E+03 (-0.1360886E+03)
number of electron 167.9999945 magnetization
augmentation part 2.2930936 magnetization
Broyden mixing:
rms(total) = 0.48532E+02 rms(broyden)= 0.48532E+02
rms(prec ) = 0.49948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
1.7920 0.5405 0.2714 0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4216.79031876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.07627102
PAW double counting = 39625835.43980690-39625441.01369974
entropy T*S EENTRO = 0.02583613
eigenvalues EBANDS = -1656.17656748
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.78942254 eV
energy without entropy = 842.76358641 energy(sigma->0) = 842.78081050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.5346943E+02 (-0.2162286E+02)
number of electron 167.9999935 magnetization
augmentation part 1.5690256 magnetization
Broyden mixing:
rms(total) = 0.47443E+02 rms(broyden)= 0.47443E+02
rms(prec ) = 0.49140E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
1.7632 0.5335 0.3428 0.3428 0.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4296.75346396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.19450405
PAW double counting = 38968277.24617548-38967885.62206937
entropy T*S EENTRO = -0.00138490
eigenvalues EBANDS = -1631.97185846
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.31999730 eV
energy without entropy = 789.32138220 energy(sigma->0) = 789.32045894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.1017332E+03 (-0.1126868E+02)
number of electron 167.9999926 magnetization
augmentation part 2.1431322 magnetization
Broyden mixing:
rms(total) = 0.45481E+02 rms(broyden)= 0.45481E+02
rms(prec ) = 0.47572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
1.8596 0.5932 0.5593 0.5593 0.1633 0.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4263.92017529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.68051251
PAW double counting = 38826377.37775334-38825982.72526380
entropy T*S EENTRO = -0.00249310
eigenvalues EBANDS = -1767.05161346
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 687.58681465 eV
energy without entropy = 687.58930775 energy(sigma->0) = 687.58764568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.9215203E+02 (-0.1590677E+02)
number of electron 167.9999916 magnetization
augmentation part 2.5330782 magnetization
Broyden mixing:
rms(total) = 0.49193E+02 rms(broyden)= 0.49193E+02
rms(prec ) = 0.51371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7376
1.7893 1.0347 1.0347 0.5985 0.3127 0.3127 0.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4231.17495869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.77098634
PAW double counting = 40793447.61810259-40793049.91086424
entropy T*S EENTRO = -0.02016214
eigenvalues EBANDS = -1891.07641663
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 595.43478168 eV
energy without entropy = 595.45494382 energy(sigma->0) = 595.44150239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.4694815E+03 (-0.1907533E+03)
number of electron 167.9999931 magnetization
augmentation part 5.0042493 magnetization
Broyden mixing:
rms(total) = 0.52666E+02 rms(broyden)= 0.52665E+02
rms(prec ) = 0.55184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
1.8768 1.1721 1.1721 0.5441 0.3868 0.3868 0.0809 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3895.39646041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.40853179
PAW double counting = 45854009.92921634-45853601.82044180
entropy T*S EENTRO = 0.02786343
eigenvalues EBANDS = -2692.42347537
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 125.95332845 eV
energy without entropy = 125.92546502 energy(sigma->0) = 125.94404064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.3254054E+03 (-0.7787834E+02)
number of electron 167.9999890 magnetization
augmentation part 4.2032301 magnetization
Broyden mixing:
rms(total) = 0.58153E+02 rms(broyden)= 0.58153E+02
rms(prec ) = 0.61164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
1.9641 1.2583 1.2583 0.6203 0.4133 0.4133 0.0809 0.2540 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3859.15784568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.45163480
PAW double counting = 48041879.34663728-48041467.98216816
entropy T*S EENTRO = 0.00178682
eigenvalues EBANDS = -3059.34021292
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.45207341 eV
energy without entropy = -199.45386023 energy(sigma->0) = -199.45266902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.6375398E+02 (-0.1185240E+03)
number of electron 167.9999941 magnetization
augmentation part 4.2901179 magnetization
Broyden mixing:
rms(total) = 0.64356E+02 rms(broyden)= 0.64354E+02
rms(prec ) = 0.66227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6618
1.9627 1.2667 1.2667 0.6213 0.4131 0.4131 0.2572 0.2572 0.0807 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3692.15056859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.09415968
PAW double counting = 51077896.14069018-51077461.69856498
entropy T*S EENTRO = 0.00239686
eigenvalues EBANDS = -3318.82225761
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.20605000 eV
energy without entropy = -263.20844687 energy(sigma->0) = -263.20684896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5660351E+04 (-0.9688268E+03)
number of electron 167.9999889 magnetization
augmentation part 5.8162362 magnetization
Broyden mixing:
rms(total) = 0.62741E+02 rms(broyden)= 0.62730E+02
rms(prec ) = 0.64726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6617
1.9525 1.3135 1.3135 0.6504 0.5272 0.5272 0.3199 0.3199 0.1988 0.0809
0.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3693.71342299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.01784494
PAW double counting = 51218082.46193365-51217664.86367029
entropy T*S EENTRO = -0.00839476
eigenvalues EBANDS = -8961.67990928
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5923.55752427 eV
energy without entropy = -5923.54912951 energy(sigma->0) = -5923.55472601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.6494795E+04 (-0.2444862E+05)
number of electron 167.9999975 magnetization
augmentation part 3.4194509 magnetization
Broyden mixing:
rms(total) = 0.67679E+02 rms(broyden)= 0.67667E+02
rms(prec ) = 0.69349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
1.9380 1.3270 1.3270 0.6500 0.5476 0.5476 0.3174 0.3174 0.0809 0.1587
0.1587 0.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3717.28074863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.46096813
PAW double counting = 51853712.28546707-51850913.87193295
entropy T*S EENTRO = 0.00285578
eigenvalues EBANDS = -4829.58737930
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 571.23732456 eV
energy without entropy = 571.23446878 energy(sigma->0) = 571.23637263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4664823E+04 (-0.1393564E+04)
number of electron 167.9999906 magnetization
augmentation part 5.5506944 magnetization
Broyden mixing:
rms(total) = 0.70185E+02 rms(broyden)= 0.70176E+02
rms(prec ) = 0.71756E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5772
1.9302 1.3366 1.3366 0.6476 0.5580 0.5580 0.3205 0.3205 0.1675 0.0809
0.0955 0.0955 0.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3719.18000137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.10064799
PAW double counting = 51881677.52752922-51881258.56015584
entropy T*S EENTRO = -0.00501801
eigenvalues EBANDS = -7114.69628195
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4093.58518551 eV
energy without entropy = -4093.58016750 energy(sigma->0) = -4093.58351284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4306100E+04 (-0.4558222E+03)
number of electron 167.9999945 magnetization
augmentation part 4.0302811 magnetization
Broyden mixing:
rms(total) = 0.69618E+02 rms(broyden)= 0.69612E+02
rms(prec ) = 0.70980E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5482
1.9028 1.3671 1.3671 0.5766 0.5766 0.6359 0.3243 0.3243 0.1560 0.0809
0.1366 0.1366 0.0570 0.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3721.80388179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.79715717
PAW double counting = 51900865.01382323-51900267.46412910
entropy T*S EENTRO = -0.00029114
eigenvalues EBANDS = -2986.25620697
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 212.51456586 eV
energy without entropy = 212.51485700 energy(sigma->0) = 212.51466291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5155136E+03 (-0.1530530E+03)
number of electron 167.9999919 magnetization
augmentation part 5.4466779 magnetization
Broyden mixing:
rms(total) = 0.69369E+02 rms(broyden)= 0.69368E+02
rms(prec ) = 0.70820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5127
1.9287 1.3477 1.3477 0.6453 0.5685 0.5685 0.3199 0.3199 0.1426 0.1426
0.1387 0.0809 0.0572 0.0416 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3722.61999546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.64406766
PAW double counting = 51978004.50985416-51977591.10750248
entropy T*S EENTRO = -0.00876577
eigenvalues EBANDS = -3316.64481242
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -302.99905985 eV
energy without entropy = -302.99029408 energy(sigma->0) = -302.99613793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3136410E+05 (-0.5232036E+04)
number of electron 167.9999840 magnetization
augmentation part 6.3315537 magnetization
Broyden mixing:
rms(total) = 0.80512E+02 rms(broyden)= 0.80509E+02
rms(prec ) = 0.82040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4965
1.9328 1.3232 1.3232 0.6307 0.6307 0.6405 0.3545 0.3545 0.1816 0.1223
0.1223 0.0809 0.0747 0.0747 0.0486 0.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3721.80227599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.18684651
PAW double counting = 52174987.89275424-52174575.50308397
entropy T*S EENTRO = 0.02819284
eigenvalues EBANDS = -34682.13177582
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31667.10124774 eV
energy without entropy = -31667.12944058 energy(sigma->0) = -31667.11064535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.3123755E+05 (-0.6174929E+03)
number of electron 167.9999877 magnetization
augmentation part 5.2367858 magnetization
Broyden mixing:
rms(total) = 0.89181E+02 rms(broyden)= 0.89179E+02
rms(prec ) = 0.90388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4685
1.9344 1.2911 1.2911 0.6259 0.6259 0.6420 0.3622 0.3622 0.1918 0.0809
0.1162 0.1162 0.0816 0.0816 0.0637 0.0489 0.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3737.55965048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.59676611
PAW double counting = 52672466.92851874-52672053.38322110
entropy T*S EENTRO = -0.04293349
eigenvalues EBANDS = -3436.31673391
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.54915965 eV
energy without entropy = -429.50622617 energy(sigma->0) = -429.53484849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.3459033E+03 (-0.6673584E+02)
number of electron 167.9999888 magnetization
augmentation part 4.6916570 magnetization
Broyden mixing:
rms(total) = 0.78643E+02 rms(broyden)= 0.78643E+02
rms(prec ) = 0.79514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4594
1.9870 1.2681 1.2681 0.6317 0.6317 0.6338 0.3537 0.3537 0.1984 0.1757
0.1757 0.1005 0.1005 0.0809 0.1063 0.1063 0.0484 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3742.00210449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.94326246
PAW double counting = 51290176.66549856-51289759.92402796
entropy T*S EENTRO = -0.00618441
eigenvalues EBANDS = -3076.55038003
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.64584141 eV
energy without entropy = -83.63965700 energy(sigma->0) = -83.64377994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.9515247E+01 (-0.1325572E+02)
number of electron 167.9999900 magnetization
augmentation part 4.7393652 magnetization
Broyden mixing:
rms(total) = 0.70788E+02 rms(broyden)= 0.70788E+02
rms(prec ) = 0.71766E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4628
2.3425 1.3944 0.7566 0.7566 0.6228 0.6228 0.4493 0.4493 0.2349 0.2531
0.2531 0.1098 0.1098 0.0809 0.1058 0.1058 0.0487 0.0487 0.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3743.23539951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.81158909
PAW double counting = 51301133.48033310-51300716.99203753
entropy T*S EENTRO = -0.05788642
eigenvalues EBANDS = -3065.36528728
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.13059410 eV
energy without entropy = -74.07270768 energy(sigma->0) = -74.11129863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1447963E+04 (-0.2365712E+04)
number of electron 167.9999867 magnetization
augmentation part 5.5080215 magnetization
Broyden mixing:
rms(total) = 0.69999E+02 rms(broyden)= 0.69997E+02
rms(prec ) = 0.70791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4760
2.4679 1.4503 0.8420 0.8420 0.5942 0.5942 0.4582 0.4582 0.3726 0.2541
0.2893 0.2182 0.1116 0.1116 0.1114 0.1114 0.0809 0.0543 0.0487 0.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3735.55702246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.47270884
PAW double counting = 51631808.45519919-51631095.92327996
entropy T*S EENTRO = 0.05709567
eigenvalues EBANDS = -4816.82675486
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1522.09395914 eV
energy without entropy = -1522.15105481 energy(sigma->0) = -1522.11299103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1753853E+04 (-0.1859169E+03)
number of electron 167.9999920 magnetization
augmentation part 4.0308708 magnetization
Broyden mixing:
rms(total) = 0.67257E+02 rms(broyden)= 0.67255E+02
rms(prec ) = 0.68254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4805
2.6356 1.5640 0.8720 0.8720 0.5720 0.5720 0.4809 0.4809 0.4233 0.2582
0.3217 0.2130 0.1103 0.1103 0.1478 0.1123 0.1123 0.0809 0.0487 0.0487
0.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3737.16155898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.90607355
PAW double counting = 51498565.70624985-51498151.99406756
entropy T*S EENTRO = -0.00506710
eigenvalues EBANDS = -2761.92093340
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.75879081 eV
energy without entropy = 231.76385791 energy(sigma->0) = 231.76047985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3915379E+05 (-0.1165713E+05)
number of electron 167.9999924 magnetization
augmentation part 5.2143028 magnetization
Broyden mixing:
rms(total) = 0.10213E+03 rms(broyden)= 0.10213E+03
rms(prec ) = 0.10287E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4384
1.6564 1.6564 0.9738 0.9738 0.6491 0.6491 0.4739 0.4739 0.2577 0.3343
0.3343 0.2270 0.2270 0.1101 0.1101 0.1091 0.1091 0.0809 0.0868 0.0487
0.0487 0.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3730.85570244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.53909986
PAW double counting = 51693932.21121209-51693529.41131765
entropy T*S EENTRO = -0.00889875
eigenvalues EBANDS = -41911.73434320
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38922.03185564 eV
energy without entropy = -38922.02295688 energy(sigma->0) = -38922.02888939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.3929984E+05 (-0.4527373E+03)
number of electron 167.9999850 magnetization
augmentation part 4.8200210 magnetization
Broyden mixing:
rms(total) = 0.61763E+02 rms(broyden)= 0.61759E+02
rms(prec ) = 0.62407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4207
1.6152 1.3502 1.0106 1.0106 0.6907 0.6907 0.4908 0.4908 0.2584 0.3170
0.3170 0.2276 0.2276 0.2057 0.1104 0.1104 0.1107 0.1107 0.0809 0.0987
0.0487 0.0487 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3726.63419934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.68199372
PAW double counting = 47224241.42899030-47223828.47303476
entropy T*S EENTRO = -0.01833403
eigenvalues EBANDS = -2614.40525757
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.80825278 eV
energy without entropy = 377.82658681 energy(sigma->0) = 377.81436412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1565184E+05 (-0.8110613E+04)
number of electron 168.0010473 magnetization
augmentation part 3.5013805 magnetization
Broyden mixing:
rms(total) = 0.65240E+02 rms(broyden)= 0.65197E+02
rms(prec ) = 0.65935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4034
1.6199 1.3311 1.0116 1.0116 0.6975 0.6975 0.4915 0.4915 0.2584 0.3175
0.3175 0.2264 0.2264 0.2062 0.1104 0.1104 0.1107 0.1107 0.0809 0.0993
0.0487 0.0487 0.0540 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3750.41614219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.08099680
PAW double counting = 46519757.18540433-46519348.09426206
entropy T*S EENTRO = -0.04062351
eigenvalues EBANDS = -18236.97970667
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15274.03623885 eV
energy without entropy = -15273.99561534 energy(sigma->0) = -15274.02269768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1622013E+05 (-0.4870257E+04)
number of electron 167.9996644 magnetization
augmentation part 2.3688158 magnetization
Broyden mixing:
rms(total) = 0.51461E+02 rms(broyden)= 0.51428E+02
rms(prec ) = 0.51928E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3897
1.6293 1.2999 1.0235 1.0235 0.7117 0.7117 0.4923 0.4923 0.2583 0.3123
0.3123 0.2192 0.2192 0.1995 0.1104 0.1104 0.1107 0.1107 0.0809 0.1058
0.0029 0.0487 0.0487 0.0540 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3751.99800390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.13531877
PAW double counting = 46509784.56160253-46509291.55563292
entropy T*S EENTRO = -0.01460141
eigenvalues EBANDS = -2104.26729390
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.08948363 eV
energy without entropy = 946.10408504 energy(sigma->0) = 946.09435077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.3347386E+03 (-0.1433495E+03)
number of electron 168.0252760 magnetization
augmentation part 3.8428444 magnetization
Broyden mixing:
rms(total) = 0.50514E+02 rms(broyden)= 0.50511E+02
rms(prec ) = 0.51133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3989
1.8101 1.3161 1.1308 1.1308 0.6902 0.6902 0.5134 0.5134 0.2583 0.3119
0.3119 0.2375 0.2375 0.1962 0.1105 0.1105 0.1305 0.1305 0.1027 0.1027
0.0809 0.1005 0.0487 0.0487 0.0540 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3750.18530227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.04506441
PAW double counting = 46461874.82618026-46461460.07660536
entropy T*S EENTRO = -0.03843804
eigenvalues EBANDS = -2357.44810225
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 611.35089122 eV
energy without entropy = 611.38932926 energy(sigma->0) = 611.36370390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.8048840E+02 (-0.7981500E+02)
number of electron 168.0036179 magnetization
augmentation part 3.5047276 magnetization
Broyden mixing:
rms(total) = 0.51657E+02 rms(broyden)= 0.51657E+02
rms(prec ) = 0.52255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3880
1.5070 1.5070 1.1235 1.1235 0.6938 0.6938 0.5103 0.5103 0.2535 0.3462
0.3462 0.1635 0.2266 0.2266 0.2164 0.1104 0.1104 0.1347 0.1347 0.0809
0.1020 0.1020 0.0994 0.0487 0.0487 0.0540 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3756.83684195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.66725393
PAW double counting = 46576385.01022139-46575976.16437887
entropy T*S EENTRO = 0.00705591
eigenvalues EBANDS = -2426.04891675
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 530.86248813 eV
energy without entropy = 530.85543221 energy(sigma->0) = 530.86013616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2332319E+02 (-0.2085403E+02)
number of electron 168.0016624 magnetization
augmentation part 4.4327203 magnetization
Broyden mixing:
rms(total) = 0.48278E+02 rms(broyden)= 0.48278E+02
rms(prec ) = 0.48874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3793
1.5676 1.3528 1.1263 1.1263 0.7119 0.7119 0.5177 0.5177 0.3824 0.2586
0.3126 0.2205 0.2205 0.2266 0.1651 0.1651 0.1104 0.1104 0.1381 0.1381
0.1027 0.1027 0.0809 0.0988 0.0487 0.0487 0.0540 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3727.79751035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 34.65296900
PAW double counting = 46406184.47735073-46405771.47876935
entropy T*S EENTRO = -0.02288397
eigenvalues EBANDS = -2481.51994860
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.53930193 eV
energy without entropy = 507.56218590 energy(sigma->0) = 507.54692992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.4538530E+02 (-0.4358530E+01)
number of electron 168.0002711 magnetization
augmentation part 4.6124199 magnetization
Broyden mixing:
rms(total) = 0.46728E+02 rms(broyden)= 0.46728E+02
rms(prec ) = 0.47283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3797
1.5090 1.5090 1.1212 1.1212 0.6846 0.6846 0.5154 0.5154 0.3517 0.3517
0.2620 0.2422 0.2422 0.2239 0.2239 0.1971 0.1971 0.1104 0.1104 0.1504
0.1504 0.1038 0.1038 0.0809 0.0959 0.0487 0.0487 0.0540 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3731.78976117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.65050609
PAW double counting = 46159852.67074284-46159440.57610435
entropy T*S EENTRO = 0.04229580
eigenvalues EBANDS = -2430.30116751
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 552.92460616 eV
energy without entropy = 552.88231036 energy(sigma->0) = 552.91050756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6831318E+02 (-0.9589135E+01)
number of electron 167.9999434 magnetization
augmentation part 4.3292733 magnetization
Broyden mixing:
rms(total) = 0.47035E+02 rms(broyden)= 0.47035E+02
rms(prec ) = 0.47625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3847
1.5768 1.5768 1.1411 1.1411 0.6967 0.6967 0.5078 0.5078 0.2640 0.2815
0.2815 0.3600 0.3151 0.2595 0.2595 0.2318 0.2007 0.2007 0.1104 0.1104
0.1406 0.1406 0.1035 0.1035 0.0809 0.0972 0.0487 0.0487 0.0540 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3737.62055159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 34.21462128
PAW double counting = 46298970.01944366-46298562.90750185
entropy T*S EENTRO = -0.01361747
eigenvalues EBANDS = -2488.30906633
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.61142215 eV
energy without entropy = 484.62503962 energy(sigma->0) = 484.61596131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.2102323E+02 (-0.9603283E+01)
number of electron 167.9996856 magnetization
augmentation part 4.4855929 magnetization
Broyden mixing:
rms(total) = 0.47269E+02 rms(broyden)= 0.47269E+02
rms(prec ) = 0.47864E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3901
1.5435 1.5435 1.1817 1.1817 0.7239 0.7239 0.5124 0.5124 0.3314 0.3314
0.2666 0.3614 0.3614 0.2967 0.2967 0.2361 0.2361 0.2041 0.2041 0.1104
0.1104 0.1418 0.1418 0.1035 0.1035 0.0809 0.0968 0.0487 0.0487 0.0540
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3730.24939760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97306375
PAW double counting = 46618145.67029290-46617732.40210038
entropy T*S EENTRO = -0.01425366
eigenvalues EBANDS = -2480.57104813
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.63465133 eV
energy without entropy = 505.64890500 energy(sigma->0) = 505.63940255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1998243E+01 (-0.8038075E+00)
number of electron 167.9996042 magnetization
augmentation part 4.4481803 magnetization
Broyden mixing:
rms(total) = 0.47607E+02 rms(broyden)= 0.47607E+02
rms(prec ) = 0.48198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4159
1.5511 1.5511 1.3341 1.3341 0.7960 0.7960 0.5163 0.5163 0.3790 0.3790
0.3893 0.3893 0.2677 0.3835 0.3835 0.3690 0.2641 0.2641 0.2012 0.2012
0.1104 0.1104 0.1414 0.1414 0.1035 0.1035 0.0809 0.0969 0.0487 0.0487
0.0540 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3730.14334814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.81308306
PAW double counting = 46769204.71031987-46768791.61882739
entropy T*S EENTRO = -0.03059428
eigenvalues EBANDS = -2482.32231896
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 503.63640861 eV
energy without entropy = 503.66700290 energy(sigma->0) = 503.64660671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6650404E+03 (-0.1564057E+04)
number of electron 168.0011374 magnetization
augmentation part 0.9800324 magnetization
Broyden mixing:
rms(total) = 0.47097E+02 rms(broyden)= 0.47095E+02
rms(prec ) = 0.47453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4073
1.5375 1.5375 1.3773 1.3773 0.7884 0.7884 0.5169 0.5169 0.3812 0.3812
0.3952 0.3952 0.3856 0.3779 0.3779 0.2677 0.2636 0.2636 0.2005 0.2005
0.1104 0.1104 0.1412 0.1412 0.1035 0.1035 0.0809 0.0969 0.0030 0.0487
0.0487 0.0540 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3726.01780096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.71762333
PAW double counting = 47469817.63241944-47469284.30083092
entropy T*S EENTRO = -0.02731987
eigenvalues EBANDS = -1941.55540253
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1168.67678293 eV
energy without entropy = 1168.70410281 energy(sigma->0) = 1168.68588956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1131733E+04 (-0.7245856E+03)
number of electron 169.8817647 magnetization
augmentation part 3.8101338 magnetization
Broyden mixing:
rms(total) = 0.46542E+02 rms(broyden)= 0.46539E+02
rms(prec ) = 0.47193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3995
1.5409 1.5409 1.3891 1.3891 0.7429 0.7429 0.5187 0.5187 0.3841 0.3841
0.4105 0.4105 0.3920 0.3920 0.2677 0.3579 0.2662 0.2662 0.2010 0.2010
0.1104 0.1104 0.1418 0.1418 0.1035 0.1035 0.1123 0.1123 0.0809 0.0969
0.0030 0.0487 0.0487 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3735.62103210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.36064703
PAW double counting = 47388304.05126204-47387886.41001526
entropy T*S EENTRO = 0.00156963
eigenvalues EBANDS = -2947.66682582
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.94369998 eV
energy without entropy = 36.94213036 energy(sigma->0) = 36.94317678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.6843911E+07 (-0.6848756E+07)
number of electron 169.1054017 magnetization
augmentation part 2.1013118 magnetization
Broyden mixing:
rms(total) = 0.45907E+02 rms(broyden)= 0.45905E+02
rms(prec ) = 0.46452E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3882
1.5306 1.5306 1.3916 1.3916 0.7506 0.7506 0.5184 0.5184 0.3842 0.3842
0.4105 0.4105 0.3910 0.3910 0.2677 0.3573 0.2663 0.2663 0.2010 0.2010
0.1104 0.1104 0.1418 0.1418 0.1035 0.1035 0.1125 0.1125 0.0809 0.0969
0.0487 0.0487 0.0540 0.0069 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3731.51410875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.71468201
PAW double counting = 47586642.26074648-47586112.29988383
entropy T*S EENTRO = -0.03641264
eigenvalues EBANDS = -6846979.01237114
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6843873.65925341 eV
energy without entropy = -6843873.62284077 energy(sigma->0) = -6843873.64711587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.6843131E+07 (-0.1517732E+04)
number of electron 171.4067417 magnetization
augmentation part 4.2181244 magnetization
Broyden mixing:
rms(total) = 0.72039E+02 rms(broyden)= 0.72037E+02
rms(prec ) = 0.72570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3824
1.6676 1.4002 1.4002 1.3653 0.7273 0.7273 0.5142 0.5142 0.3833 0.3833
0.4053 0.4053 0.4330 0.4330 0.2677 0.3664 0.2751 0.2548 0.2011 0.2011
0.1125 0.1104 0.1104 0.1735 0.1413 0.1413 0.1035 0.1035 0.0809 0.0970
0.0992 0.0487 0.0487 0.0540 0.0030 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3733.04511855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.88888915
PAW double counting = 47573418.13977943-47572987.23674791
entropy T*S EENTRO = -0.04455116
eigenvalues EBANDS = -3745.71093669
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -742.78059127 eV
energy without entropy = -742.73604010 energy(sigma->0) = -742.76574088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3160997E+06 (-0.2993059E+06)
number of electron 171.5360861 magnetization
augmentation part 4.1352324 magnetization
Broyden mixing:
rms(total) = 0.61798E+02 rms(broyden)= 0.61793E+02
rms(prec ) = 0.62578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3719
1.6647 1.4002 1.4002 1.3524 0.7294 0.7294 0.5203 0.5203 0.3831 0.3831
0.4036 0.4036 0.4233 0.4233 0.3753 0.2677 0.2808 0.2508 0.2010 0.2010
0.0983 0.1783 0.1104 0.1104 0.1413 0.1413 0.1035 0.1035 0.0809 0.0970
0.0998 0.0162 0.0487 0.0487 0.0540 0.0113 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3735.17747843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.45421864
PAW double counting = 47651349.50912762-47650889.95781820
entropy T*S EENTRO = -0.02717866
eigenvalues EBANDS = -319877.52492770
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -316842.49596226 eV
energy without entropy = -316842.46878360 energy(sigma->0) = -316842.48690271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) : 0.3155792E+06 (-0.7861151E+03)
number of electron 174.7638721 magnetization
augmentation part 3.7580016 magnetization
Broyden mixing:
rms(total) = 0.45837E+02 rms(broyden)= 0.45825E+02
rms(prec ) = 0.46655E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
1.5437 1.5437 1.3809 1.3809 0.6850 0.6850 0.5209 0.5209 0.3825 0.3825
0.4023 0.4023 0.4356 0.4356 0.3809 0.2677 0.2825 0.2458 0.2012 0.2012
0.1997 0.1104 0.1104 0.1413 0.1413 0.0720 0.0720 0.1035 0.1035 0.0809
0.0968 0.0932 0.0487 0.0487 0.0540 0.0089 0.0114 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3735.85193169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.07707767
PAW double counting = 47644403.18042325-47643958.76349407
entropy T*S EENTRO = -0.04985714
eigenvalues EBANDS = -4284.11840766
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1263.29809517 eV
energy without entropy = -1263.24823803 energy(sigma->0) = -1263.28147612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1200571E+05 (-0.1063523E+05)
number of electron 172.8801978 magnetization
augmentation part 3.1580380 magnetization
Broyden mixing:
rms(total) = 0.58809E+02 rms(broyden)= 0.58808E+02
rms(prec ) = 0.59494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
1.5400 1.5400 1.3812 1.3812 0.6866 0.6866 0.5207 0.5207 0.3824 0.3824
0.4022 0.4022 0.4356 0.4356 0.3813 0.2677 0.2818 0.2466 0.2011 0.2011
0.1982 0.1104 0.1104 0.1413 0.1413 0.0727 0.0727 0.1035 0.1035 0.0809
0.0968 0.0936 0.0540 0.0487 0.0487 0.0090 0.0114 0.0005 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3735.22564037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.00900443
PAW double counting = 47654510.35330056-47654035.82524959
entropy T*S EENTRO = -0.01631619
eigenvalues EBANDS = -16326.53307563
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13269.00988233 eV
energy without entropy = -13268.99356614 energy(sigma->0) = -13269.00444360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1256850E+06 (-0.4153582E+04)
number of electron 171.9929893 magnetization
augmentation part 4.7779887 magnetization
Broyden mixing:
rms(total) = 0.52371E+02 rms(broyden)= 0.52369E+02
rms(prec ) = 0.53368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3427
1.5118 1.5118 1.3681 1.3681 0.7194 0.7194 0.5200 0.5200 0.3804 0.3804
0.3991 0.3991 0.4214 0.4214 0.3730 0.2677 0.2644 0.2644 0.2011 0.2011
0.1104 0.1104 0.0822 0.1409 0.1409 0.1503 0.0643 0.1035 0.1035 0.0809
0.1182 0.0969 0.0540 0.0487 0.0487 0.0107 0.0094 0.0094 0.0114 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3734.80254116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.85657694
PAW double counting = 47684354.99517039-47683938.51560628
entropy T*S EENTRO = 0.01604350
eigenvalues EBANDS = -141949.81711150
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138954.03937365 eV
energy without entropy = -138954.05541715 energy(sigma->0) = -138954.04472149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.1355462E+06 (-0.3405581E+04)
number of electron 175.0999730 magnetization
augmentation part 3.3337725 magnetization
Broyden mixing:
rms(total) = 0.71985E+02 rms(broyden)= 0.71984E+02
rms(prec ) = 0.72560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3426
1.7132 1.4552 1.4552 1.0468 1.0468 0.6885 0.5291 0.5291 0.3839 0.3839
0.4339 0.4339 0.3955 0.3955 0.3247 0.3247 0.2677 0.2449 0.2449 0.2008
0.2008 0.1413 0.1413 0.1104 0.1104 0.1035 0.1035 0.0651 0.0651 0.0809
0.0969 0.0825 0.0540 0.0487 0.0487 0.0307 0.0307 0.0104 0.0104 0.0030
0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3732.35721571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.67740004
PAW double counting = 47686516.29782763-47686023.57514021
entropy T*S EENTRO = -0.02149447
eigenvalues EBANDS = -6480.11229828
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3407.86282654 eV
energy without entropy = -3407.84133207 energy(sigma->0) = -3407.85566171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3853105E+11 (-0.2278236E+11)
number of electron 169.2599263 magnetization
augmentation part 1.8005034 magnetization
Broyden mixing:
rms(total) = 0.13313E+03 rms(broyden)= 0.13310E+03
rms(prec ) = 0.13392E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3383
1.8874 1.4672 1.4672 1.0182 1.0182 0.6831 0.5393 0.5393 0.3846 0.3846
0.4229 0.4229 0.3921 0.3921 0.3410 0.3410 0.2677 0.2485 0.2485 0.2003
0.2003 0.1413 0.1413 0.1104 0.1104 0.1035 0.1035 0.0809 0.0969 0.0488
0.0488 0.0791 0.0540 0.0487 0.0487 0.0395 0.0395 0.0138 0.0101 0.0101
0.0114 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3740.12341972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.48282821
PAW double counting = 47542656.26225173-47542328.79551797
entropy T*S EENTRO = 0.01382622
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.3851586E+11 (-0.1007311E+08)
number of electron 173.8903653 magnetization
augmentation part 4.8497184 magnetization
Broyden mixing:
rms(total) = 0.91050E+02 rms(broyden)= 0.91000E+02
rms(prec ) = 0.92662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3305
1.8876 1.4671 1.4671 1.0183 1.0183 0.6832 0.5393 0.5393 0.3846 0.3846
0.4229 0.4229 0.3921 0.3921 0.3410 0.3410 0.2677 0.2485 0.2485 0.2003
0.2003 0.1413 0.1413 0.1104 0.1104 0.1035 0.1035 0.0809 0.0969 0.0488
0.0488 0.0791 0.0540 0.0487 0.0487 0.0395 0.0395 0.0138 0.0101 0.0101
0.0114 0.0030 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3746.36997365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.76651512
PAW double counting = 48001700.97537135-48001278.79722672
entropy T*S EENTRO = -0.01175185
eigenvalues EBANDS = -15195748.39384535
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15192760.60281665 eV
energy without entropy =-15192760.59106479 energy(sigma->0) =-15192760.59889936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1505803E+08 (-0.5121183E+05)
number of electron 183.7677365 magnetization
augmentation part 7.0041021 magnetization
Broyden mixing:
rms(total) = 0.66592E+02 rms(broyden)= 0.66565E+02
rms(prec ) = 0.68245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3231
1.8906 1.4676 1.4676 1.0176 1.0176 0.6830 0.5393 0.5393 0.3846 0.3846
0.4232 0.4232 0.3920 0.3920 0.3409 0.3409 0.2677 0.2485 0.2485 0.2003
0.2003 0.1413 0.1413 0.1104 0.1104 0.1035 0.1035 0.0809 0.0969 0.0480
0.0480 0.0790 0.0540 0.0487 0.0487 0.0397 0.0397 0.0143 0.0101 0.0101
0.0114 0.0013 0.0013 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3744.91820720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.54601282
PAW double counting = 48072775.60959347-48072344.28933888
entropy T*S EENTRO = -0.01114248
eigenvalues EBANDS = -137742.13969865
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134733.97468646 eV
energy without entropy = -134733.96354399 energy(sigma->0) = -134733.97097230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.7512566E+04 (-0.1212382E+06)
number of electron 185.9136258 magnetization
augmentation part 9.9070811 magnetization
Broyden mixing:
rms(total) = 0.78505E+02 rms(broyden)= 0.78498E+02
rms(prec ) = 0.80398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2654
2.0574 0.9047 0.9047 0.8039 0.8039 0.4044 0.4044 0.4697 0.4697 0.3545
0.3545 0.3016 0.3016 0.2378 0.2378 0.2102 0.1815 0.1815 0.0900 0.0900
0.0685 0.0685 0.0818 0.0818 0.0916 0.0444 0.0674 0.0674 0.0556 0.0556
0.0494 0.0248 0.0248 0.0171 0.0171 0.0159 0.0114 0.0055 0.0029 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3755.38583022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.87790769
PAW double counting = 48512310.61680240-48511887.51101360
entropy T*S EENTRO = -0.02062843
eigenvalues EBANDS = -130229.21365858
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127221.40832628 eV
energy without entropy = -127221.38769785 energy(sigma->0) = -127221.40145014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.8703395E+04 (-0.3217039E+05)
number of electron 188.5088847 magnetization
augmentation part 2.5505008 magnetization
Broyden mixing:
rms(total) = 0.22869E+03 rms(broyden)= 0.22869E+03
rms(prec ) = 0.22890E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2574
2.0584 0.9324 0.9324 0.7736 0.7736 0.3929 0.3929 0.4615 0.4615 0.3471
0.3471 0.2934 0.2934 0.2401 0.2401 0.2262 0.1693 0.1693 0.0871 0.0871
0.0603 0.0603 0.0584 0.0821 0.0821 0.0866 0.0866 0.0642 0.0642 0.0473
0.0473 0.0287 0.0287 0.0169 0.0150 0.0150 0.0090 0.0110 0.0035 0.0029
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4271.21005940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.11226536
PAW double counting = 39722119.15594627-39721728.90968250
entropy T*S EENTRO = 0.00977624
eigenvalues EBANDS = -138422.18956398
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135924.80322354 eV
energy without entropy = -135924.81299979 energy(sigma->0) = -135924.80648229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.9514817E+05 (-0.2828865E+05)
number of electron 181.8453650 magnetization
augmentation part 2.0585669 magnetization
Broyden mixing:
rms(total) = 0.18831E+03 rms(broyden)= 0.18831E+03
rms(prec ) = 0.18848E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2526
2.0547 0.9553 0.9553 0.7529 0.7529 0.3792 0.3792 0.4445 0.4445 0.3491
0.3491 0.2876 0.2876 0.2420 0.2420 0.2245 0.1745 0.1745 0.0900 0.0900
0.0758 0.0758 0.0895 0.0895 0.0933 0.0933 0.0518 0.0830 0.0593 0.0301
0.0301 0.0167 0.0167 0.0148 0.0406 0.0406 0.0275 0.0275 0.0061 0.0113
0.0029 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4245.06181767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.34986896
PAW double counting = 39789601.14333622-39789210.17790765
entropy T*S EENTRO = -0.02288658
eigenvalues EBANDS = -43304.09031554
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40776.63162781 eV
energy without entropy = -40776.60874123 energy(sigma->0) = -40776.62399895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1813133E+07 (-0.4144210E+06)
number of electron 170.1415647 magnetization
augmentation part 1.2442645 magnetization
Broyden mixing:
rms(total) = 0.13654E+03 rms(broyden)= 0.13654E+03
rms(prec ) = 0.13671E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2517
2.0474 0.9389 0.9389 0.7310 0.7310 0.4954 0.4954 0.3379 0.3379 0.3589
0.3589 0.2846 0.2846 0.2453 0.2453 0.1390 0.1390 0.2133 0.1984 0.1229
0.1229 0.1391 0.1391 0.0531 0.0916 0.0916 0.0639 0.0639 0.0807 0.0578
0.0332 0.0332 0.0172 0.0172 0.0403 0.0403 0.0290 0.0290 0.0136 0.0073
0.0109 0.0029 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4238.91360318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80195576
PAW double counting = 39845923.97558230-39845532.62956532
entropy T*S EENTRO = -0.00086318
eigenvalues EBANDS = -1856427.19906356
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1853909.73746272 eV
energy without entropy = -1853909.73659954 energy(sigma->0) = -1853909.73717500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1360720E+07 (-0.4359581E+06)
number of electron 161.6770083 magnetization
augmentation part 0.4025257 magnetization
Broyden mixing:
rms(total) = 0.24996E+03 rms(broyden)= 0.24996E+03
rms(prec ) = 0.25005E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2470
1.9880 0.9758 0.9758 0.7245 0.7245 0.4905 0.4905 0.3406 0.3406 0.3543
0.3543 0.2784 0.2784 0.2391 0.2391 0.1425 0.1425 0.2012 0.1805 0.1342
0.1342 0.1047 0.1047 0.1062 0.1062 0.1022 0.0574 0.0574 0.0866 0.0726
0.0726 0.0493 0.0493 0.0229 0.0229 0.0124 0.0124 0.0290 0.0290 0.0231
0.0022 0.0109 0.0030 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4204.68379544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.59037223
PAW double counting = 39454315.63588676-39453923.21657226
entropy T*S EENTRO = -0.00424715
eigenvalues EBANDS = -495713.07217134
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493189.52243275 eV
energy without entropy = -493189.51818560 energy(sigma->0) = -493189.52101703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.3060534E+06 (-0.5205873E+05)
number of electron 158.6013683 magnetization
augmentation part 0.6785873 magnetization
Broyden mixing:
rms(total) = 0.32699E+03 rms(broyden)= 0.32699E+03
rms(prec ) = 0.32710E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2050
1.9478 0.9187 0.7216 0.7216 0.2755 0.2755 0.2829 0.2829 0.3005 0.3005
0.1830 0.1830 0.1471 0.1471 0.1644 0.1189 0.1189 0.1341 0.1228 0.1228
0.0803 0.0664 0.0610 0.0610 0.0680 0.0377 0.0377 0.0531 0.0531 0.0417
0.0417 0.0377 0.0159 0.0159 0.0138 0.0202 0.0076 0.0111 0.0026 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4145.76781914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.54005430
PAW double counting = 40009837.39083268-40009443.52108965
entropy T*S EENTRO = -0.03323855
eigenvalues EBANDS = -189697.92813939
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187136.09130528 eV
energy without entropy = -187136.05806673 energy(sigma->0) = -187136.08022576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.5469866E+05 (-0.7569774E+04)
number of electron 151.7769572 magnetization
augmentation part 0.2219257 magnetization
Broyden mixing:
rms(total) = 0.53680E+03 rms(broyden)= 0.53680E+03
rms(prec ) = 0.53692E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1995
1.9008 0.8968 0.7263 0.7263 0.2716 0.2716 0.3063 0.3063 0.2737 0.2737
0.1933 0.1933 0.1525 0.1525 0.1653 0.1653 0.1135 0.1135 0.0703 0.0703
0.1031 0.0943 0.0943 0.0385 0.0385 0.0620 0.0620 0.0596 0.0382 0.0382
0.0426 0.0399 0.0399 0.0159 0.0159 0.0143 0.0067 0.0132 0.0132 0.0023
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4136.94202493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.07075083
PAW double counting = 38591530.89723581-38591134.09999938
entropy T*S EENTRO = -0.03718833
eigenvalues EBANDS = -135007.54818889
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132437.43132042 eV
energy without entropy = -132437.39413210 energy(sigma->0) = -132437.41892431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.9116137E+06 (-0.5028516E+06)
number of electron 150.5288885 magnetization
augmentation part 2.7435461 magnetization
Broyden mixing:
rms(total) = 0.74376E+03 rms(broyden)= 0.74376E+03
rms(prec ) = 0.74386E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1975
1.9022 0.8938 0.7111 0.7111 0.3087 0.3087 0.2698 0.2698 0.2734 0.2734
0.1838 0.1838 0.1727 0.1727 0.1552 0.1552 0.1228 0.1228 0.1179 0.1179
0.0984 0.0839 0.0839 0.0702 0.0598 0.0635 0.0573 0.0573 0.0382 0.0382
0.0382 0.0382 0.0429 0.0151 0.0151 0.0149 0.0149 0.0059 0.0155 0.0136
0.0020 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4059.28892583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 22.46370526
PAW double counting = 39292260.71987429-39291862.29763992
entropy T*S EENTRO = -0.01269814
eigenvalues EBANDS = -1046681.98755357
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1044051.17514346 eV
energy without entropy = -1044051.16244532 energy(sigma->0) = -1044051.17091075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.7060300E+06 (-0.1204903E+06)
number of electron 139.9183557 magnetization
augmentation part 1.5205022 magnetization
Broyden mixing:
rms(total) = 0.79925E+03 rms(broyden)= 0.79925E+03
rms(prec ) = 0.79936E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1915
1.8718 0.8547 0.7130 0.7130 0.2812 0.2812 0.3080 0.3080 0.2689 0.2689
0.1664 0.1664 0.1813 0.1813 0.1725 0.1725 0.1182 0.1182 0.1170 0.1170
0.0832 0.0832 0.1014 0.0514 0.0514 0.0696 0.0560 0.0560 0.0377 0.0377
0.0411 0.0411 0.0395 0.0141 0.0141 0.0156 0.0156 0.0141 0.0142 0.0142
0.0015 0.0015 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4069.31745416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21.17622558
PAW double counting = 39302863.04477564-39302464.30262315
entropy T*S EENTRO = 0.00478308
eigenvalues EBANDS = -340641.02772550
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338021.19392406 eV
energy without entropy = -338021.19870714 energy(sigma->0) = -338021.19551842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6697897E+06 (-0.3035263E+06)
number of electron 140.1634489 magnetization
augmentation part 2.0205823 magnetization
Broyden mixing:
rms(total) = 0.84827E+03 rms(broyden)= 0.84827E+03
rms(prec ) = 0.84838E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1926
1.8649 0.8481 0.7270 0.7270 0.3026 0.3026 0.3092 0.3092 0.2704 0.2704
0.1944 0.1944 0.1782 0.1782 0.1617 0.1617 0.1290 0.1290 0.1005 0.1102
0.1102 0.0685 0.0746 0.0746 0.1006 0.0934 0.0513 0.0513 0.0544 0.0435
0.0435 0.0319 0.0319 0.0387 0.0236 0.0236 0.0159 0.0159 0.0172 0.0148
0.0091 0.0114 0.0031 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4065.21813170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.60618098
PAW double counting = 39189134.99741682-39188736.97288281
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -1010416.50218303
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1007810.86150529 eV
energy without entropy = -1007810.86150529 energy(sigma->0) = -1007810.86150529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1671001E+07 (-0.2345549E+07)
number of electron 141.9513790 magnetization
augmentation part 0.9267469 magnetization
Broyden mixing:
rms(total) = 0.10381E+04 rms(broyden)= 0.10381E+04
rms(prec ) = 0.10382E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1890
1.8145 0.8128 0.6839 0.6839 0.2930 0.2930 0.2606 0.2606 0.2498 0.2498
0.2019 0.2019 0.1641 0.1641 0.1341 0.1341 0.0955 0.0873 0.0873 0.0798
0.0798 0.0755 0.0755 0.0582 0.0512 0.0436 0.0339 0.0339 0.0267 0.0267
0.0349 0.0181 0.0154 0.0154 0.0036 0.0036 0.0003 0.0044 0.0044 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4113.22829268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.99509483
PAW double counting = 39992556.32484051-39992158.16623594
entropy T*S EENTRO = 0.00193264
eigenvalues EBANDS = -2681370.45947269
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2678812.30403888 eV
energy without entropy = -2678812.30597151 energy(sigma->0) = -2678812.30468309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1527378E+07 (-0.9293592E+06)
number of electron 146.4260815 magnetization
augmentation part 1.0988001 magnetization
Broyden mixing:
rms(total) = 0.10313E+04 rms(broyden)= 0.10313E+04
rms(prec ) = 0.10314E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1844
1.7602 0.7818 0.6854 0.6854 0.2375 0.2943 0.2943 0.2695 0.2695 0.2335
0.2335 0.1626 0.1690 0.1690 0.1273 0.1273 0.0905 0.0905 0.0852 0.0852
0.0704 0.0704 0.0633 0.0530 0.0530 0.0664 0.0664 0.0512 0.0512 0.0383
0.0383 0.0213 0.0129 0.0145 0.0145 0.0101 0.0037 0.0037 0.0009 0.0024
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4093.87994451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.97003842
PAW double counting = 40051177.88491248-40050779.45511202
entropy T*S EENTRO = 0.00387024
eigenvalues EBANDS = -1154014.51750116
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1151434.76564210 eV
energy without entropy = -1151434.76951234 energy(sigma->0) = -1151434.76693218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.7507891E+06 (-0.3016449E+06)
number of electron 143.8436794 magnetization
augmentation part 1.6649474 magnetization
Broyden mixing:
rms(total) = 0.12891E+04 rms(broyden)= 0.12891E+04
rms(prec ) = 0.12892E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1800
1.7294 0.7657 0.6885 0.6885 0.2954 0.2954 0.2756 0.2756 0.2374 0.2263
0.2263 0.1695 0.1696 0.1696 0.1274 0.1274 0.0925 0.0925 0.0874 0.0874
0.0604 0.0601 0.0601 0.0585 0.0585 0.0674 0.0674 0.0548 0.0548 0.0412
0.0317 0.0293 0.0183 0.0183 0.0137 0.0137 0.0132 0.0037 0.0037 0.0010
0.0028 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4073.18878592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.76837346
PAW double counting = 40330447.00592427-40330048.92495947
entropy T*S EENTRO = -0.02637880
eigenvalues EBANDS = -403252.54085240
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400645.67858441 eV
energy without entropy = -400645.65220561 energy(sigma->0) = -400645.66979148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) :-0.4075157E+06 (-0.5886503E+06)
number of electron 139.0601185 magnetization
augmentation part 2.6576876 magnetization
Broyden mixing:
rms(total) = 0.13035E+04 rms(broyden)= 0.13035E+04
rms(prec ) = 0.13036E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1766
1.7105 0.7470 0.6869 0.6869 0.2853 0.2853 0.2904 0.2904 0.2281 0.2156
0.2156 0.1678 0.1718 0.1718 0.1249 0.1249 0.1187 0.1187 0.0879 0.0879
0.0779 0.0779 0.0598 0.0634 0.0634 0.0425 0.0425 0.0477 0.0477 0.0413
0.0413 0.0399 0.0305 0.0305 0.0170 0.0138 0.0138 0.0134 0.0036 0.0036
0.0010 0.0027 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4056.30514551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.22463289
PAW double counting = 40399489.08917040-40399090.67860086
entropy T*S EENTRO = 0.00405698
eigenvalues EBANDS = -810788.92605025
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -808161.36384189 eV
energy without entropy = -808161.36789887 energy(sigma->0) = -808161.36519422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2178302E+06 (-0.6788224E+06)
number of electron 128.2456040 magnetization
augmentation part 0.1702036 magnetization
Broyden mixing:
rms(total) = 0.10417E+04 rms(broyden)= 0.10417E+04
rms(prec ) = 0.10418E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1754
1.7078 0.6998 0.7015 0.7015 0.2842 0.2842 0.2933 0.2933 0.2174 0.2298
0.2298 0.1722 0.1762 0.1762 0.1442 0.1442 0.1421 0.1091 0.0902 0.0902
0.0735 0.0735 0.0678 0.0678 0.0636 0.0544 0.0544 0.0475 0.0475 0.0469
0.0469 0.0389 0.0371 0.0371 0.0131 0.0146 0.0146 0.0158 0.0030 0.0030
0.0034 0.0033 0.0010 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4051.28741737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2.60970042
PAW double counting = 40622451.92624713-40622053.49516664
entropy T*S EENTRO = 0.00251899
eigenvalues EBANDS = -1028610.54395654
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025991.55997956 eV
energy without entropy = -1025991.56249855 energy(sigma->0) = -1025991.56081922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1556671E+07 (-0.1574334E+07)
number of electron 139.4782106 magnetization
augmentation part 3.4451373 magnetization
Broyden mixing:
rms(total) = 0.10505E+04 rms(broyden)= 0.10505E+04
rms(prec ) = 0.10506E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1532
1.6235 0.9565 0.3605 0.3605 0.2630 0.2630 0.2340 0.2340 0.2105 0.1460
0.1460 0.1266 0.1266 0.1336 0.0790 0.0868 0.0868 0.0781 0.0781 0.0648
0.0648 0.0451 0.0451 0.0488 0.0402 0.0402 0.0305 0.0279 0.0279 0.0206
0.0192 0.0192 0.0116 0.0088 0.0061 0.0031 0.0031 0.0019 0.0028 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4054.18617523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.10750699
PAW double counting = 40663272.14631175-40662874.16460396
entropy T*S EENTRO = 0.00193265
eigenvalues EBANDS = -2585258.30080465
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2582662.38275197 eV
energy without entropy = -2582662.38468462 energy(sigma->0) = -2582662.38339619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.7348208E+05 (-0.1892362E+07)
number of electron 142.6729239 magnetization
augmentation part 0.9411661 magnetization
Broyden mixing:
rms(total) = 0.10588E+04 rms(broyden)= 0.10588E+04
rms(prec ) = 0.10589E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1569
1.6496 0.9502 0.4107 0.4107 0.2785 0.2785 0.2468 0.2468 0.2106 0.1762
0.1438 0.1438 0.1303 0.1303 0.1114 0.0877 0.0877 0.0804 0.0804 0.0553
0.0553 0.0561 0.0561 0.0532 0.0532 0.0335 0.0335 0.0291 0.0291 0.0322
0.0206 0.0253 0.0133 0.0098 0.0098 0.0031 0.0031 0.0014 0.0019 0.0019
0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4076.78724135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.87608762
PAW double counting = 39442177.87552884-39441783.49334244
entropy T*S EENTRO = -0.02156387
eigenvalues EBANDS = -2511771.98513956
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2509180.30757631 eV
energy without entropy = -2509180.28601244 energy(sigma->0) = -2509180.30038835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1234508E+07 (-0.3075922E+07)
number of electron 149.0842612 magnetization
augmentation part 3.3328228 magnetization
Broyden mixing:
rms(total) = 0.14229E+04 rms(broyden)= 0.14229E+04
rms(prec ) = 0.14230E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1562
1.6582 0.9569 0.4003 0.4003 0.2792 0.2792 0.2513 0.2513 0.2133 0.1818
0.1492 0.1492 0.1345 0.1345 0.1211 0.0905 0.0905 0.0853 0.0853 0.0722
0.0722 0.0545 0.0545 0.0619 0.0453 0.0427 0.0427 0.0354 0.0354 0.0251
0.0170 0.0170 0.0164 0.0136 0.0136 0.0081 0.0081 0.0029 0.0029 0.0011
0.0027 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4045.93363287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.50201687
PAW double counting = 39410323.85403875-39409928.77228953
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -3746314.53037406
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3743688.65214638 eV
energy without entropy = -3743688.65214638 energy(sigma->0) = -3743688.65214638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1316
total energy-change (2. order) :-0.1798660E+07 (-0.5116061E+07)
number of electron 148.1258728 magnetization
augmentation part 1.8027541 magnetization
Broyden mixing:
rms(total) = 0.14274E+04 rms(broyden)= 0.14274E+04
rms(prec ) = 0.14275E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1546
1.6633 1.0105 0.4017 0.4017 0.2658 0.2658 0.2619 0.2619 0.2119 0.1858
0.1483 0.1483 0.1342 0.1342 0.0927 0.0927 0.0998 0.0837 0.0837 0.0676
0.0676 0.0619 0.0619 0.0496 0.0496 0.0493 0.0493 0.0516 0.0382 0.0356
0.0155 0.0155 0.0171 0.0171 0.0128 0.0128 0.0069 0.0069 0.0027 0.0027
0.0013 0.0029 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4055.02686793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.62987939
PAW double counting = 39342890.46263367-39342495.44349165
entropy T*S EENTRO = 0.00193264
eigenvalues EBANDS = -5544978.38192414
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5542348.52974358 eV
energy without entropy = -5542348.53167621 energy(sigma->0) = -5542348.53038779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) : 0.7187228E+06 (-0.3449843E+07)
number of electron 147.3958672 magnetization
augmentation part 2.2839450 magnetization
Broyden mixing:
rms(total) = 0.13350E+04 rms(broyden)= 0.13350E+04
rms(prec ) = 0.13351E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1525
1.6560 1.0129 0.4049 0.4049 0.2719 0.2719 0.2591 0.2591 0.2006 0.1893
0.1402 0.1402 0.1278 0.1278 0.0870 0.0870 0.0964 0.0964 0.0895 0.0696
0.0696 0.0730 0.0730 0.0649 0.0649 0.0498 0.0498 0.0477 0.0438 0.0438
0.0215 0.0215 0.0171 0.0107 0.0107 0.0168 0.0118 0.0118 0.0064 0.0020
0.0020 0.0005 0.0020 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4046.16124970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.85514359
PAW double counting = 39152824.25265746-39152429.24144597
entropy T*S EENTRO = 0.00479162
eigenvalues EBANDS = -4826261.71362129
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4823625.77562984 eV
energy without entropy = -4823625.78042146 energy(sigma->0) = -4823625.77722704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.4662194E+07 (-0.7747271E+07)
number of electron 156.0717515 magnetization
augmentation part 3.2470759 magnetization
Broyden mixing:
rms(total) = 0.14016E+04 rms(broyden)= 0.14016E+04
rms(prec ) = 0.14017E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1401
1.4091 1.1947 0.3535 0.3535 0.2172 0.2172 0.1813 0.1308 0.1308 0.1010
0.1031 0.1031 0.0952 0.0952 0.0867 0.0840 0.0840 0.0750 0.0750 0.0699
0.0699 0.0543 0.0496 0.0474 0.0474 0.0251 0.0251 0.0266 0.0266 0.0155
0.0123 0.0084 0.0084 0.0071 0.0060 0.0043 0.0032 0.0036 0.0008 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4051.02460895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.71052102
PAW double counting = 39021015.30343088-39020620.76895441
entropy T*S EENTRO = -0.01844202
eigenvalues EBANDS = -9488450.21528566
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9485819.78524469 eV
energy without entropy = -9485819.76680267 energy(sigma->0) = -9485819.77909735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.4798440E+07 (-0.3835561E+07)
number of electron 150.0540256 magnetization
augmentation part 1.8254779 magnetization
Broyden mixing:
rms(total) = 0.84327E+03 rms(broyden)= 0.84327E+03
rms(prec ) = 0.84337E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1377
1.4096 1.2229 0.3489 0.3489 0.2029 0.2029 0.1731 0.1308 0.1308 0.1023
0.1153 0.1153 0.0953 0.0953 0.0782 0.0782 0.0921 0.0799 0.0799 0.0744
0.0744 0.0525 0.0526 0.0351 0.0351 0.0287 0.0287 0.0257 0.0269 0.0269
0.0257 0.0133 0.0133 0.0076 0.0072 0.0043 0.0030 0.0030 0.0013 0.0011
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4021.15782469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.80787667
PAW double counting = 40836134.33562200-40835737.52847011
entropy T*S EENTRO = -0.00172830
eigenvalues EBANDS = -4690053.17262122
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4687379.48905119 eV
energy without entropy = -4687379.48732289 energy(sigma->0) = -4687379.48847509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1239369E+07 (-0.2926141E+07)
number of electron 149.2046171 magnetization
augmentation part 1.2631190 magnetization
Broyden mixing:
rms(total) = 0.10385E+04 rms(broyden)= 0.10385E+04
rms(prec ) = 0.10385E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1394
1.4042 1.2087 0.3560 0.3560 0.2122 0.2122 0.1885 0.1480 0.1338 0.1338
0.1128 0.1128 0.1004 0.1064 0.1064 0.0817 0.0817 0.0941 0.0747 0.0747
0.0705 0.0705 0.0496 0.0496 0.0473 0.0473 0.0443 0.0315 0.0298 0.0187
0.0187 0.0183 0.0117 0.0117 0.0076 0.0060 0.0060 0.0065 0.0044 0.0026
0.0009 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4021.57595130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.53026408
PAW double counting = 41072068.33914056-41071670.35549209
entropy T*S EENTRO = -0.01549668
eigenvalues EBANDS = -3450672.36489253
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3448010.21433350 eV
energy without entropy = -3448010.19883682 energy(sigma->0) = -3448010.20916794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1237226E+07 (-0.3535282E+07)
number of electron 151.7269536 magnetization
augmentation part 1.8156234 magnetization
Broyden mixing:
rms(total) = 0.78857E+03 rms(broyden)= 0.78857E+03
rms(prec ) = 0.78865E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1366
1.4046 1.2005 0.3570 0.3570 0.2113 0.2113 0.1854 0.1403 0.1320 0.1320
0.1110 0.1110 0.0983 0.1078 0.1078 0.0905 0.0800 0.0800 0.0765 0.0765
0.0728 0.0728 0.0533 0.0533 0.0526 0.0430 0.0430 0.0403 0.0276 0.0238
0.0238 0.0156 0.0156 0.0140 0.0140 0.0121 0.0077 0.0060 0.0060 0.0035
0.0007 0.0019 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4038.22630482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.18900026
PAW double counting = 41009960.32270326-41009561.46185478
entropy T*S EENTRO = -0.02393937
eigenvalues EBANDS = -4687882.69130279
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4685236.66360379 eV
energy without entropy = -4685236.63966442 energy(sigma->0) = -4685236.65562400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2989939E+07 (-0.7160277E+07)
number of electron 162.8004209 magnetization
augmentation part 3.9576210 magnetization
Broyden mixing:
rms(total) = 0.14167E+04 rms(broyden)= 0.14167E+04
rms(prec ) = 0.14168E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1358
1.4060 1.2044 0.3629 0.3629 0.2089 0.2089 0.1704 0.1289 0.1354 0.1354
0.1159 0.1159 0.1199 0.1199 0.0863 0.0834 0.0834 0.0920 0.0809 0.0809
0.0740 0.0740 0.0572 0.0572 0.0526 0.0526 0.0503 0.0459 0.0459 0.0235
0.0235 0.0187 0.0142 0.0142 0.0150 0.0150 0.0079 0.0098 0.0071 0.0071
0.0045 0.0007 0.0010 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4019.08477358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19.22663245
PAW double counting = 40954052.68355348-40953653.26941521
entropy T*S EENTRO = -0.00108979
eigenvalues EBANDS = -7677844.09729942
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7675175.31429761 eV
energy without entropy = -7675175.31320782 energy(sigma->0) = -7675175.31393435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1556342E+07 (-0.5324328E+07)
number of electron 160.7935863 magnetization
augmentation part 2.6584438 magnetization
Broyden mixing:
rms(total) = 0.10171E+04 rms(broyden)= 0.10171E+04
rms(prec ) = 0.10171E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1105
1.4057 0.6968 0.1963 0.1043 0.1043 0.1083 0.1083 0.1220 0.1220 0.1231
0.1231 0.1265 0.0978 0.0978 0.0904 0.0904 0.0903 0.0903 0.0666 0.0666
0.0497 0.0385 0.0333 0.0333 0.0357 0.0357 0.0273 0.0273 0.0226 0.0226
0.0188 0.0137 0.0069 0.0069 0.0054 0.0027 0.0042 0.0003 0.0017 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4031.40906318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.26700895
PAW double counting = 40957842.89350537-40957443.58486579
entropy T*S EENTRO = 0.00681639
eigenvalues EBANDS = -6121513.87225358
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6118833.47075737 eV
energy without entropy = -6118833.47757376 energy(sigma->0) = -6118833.47302950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.3837707E+06 (-0.5149427E+07)
number of electron 158.8124201 magnetization
augmentation part 2.8430915 magnetization
Broyden mixing:
rms(total) = 0.13183E+04 rms(broyden)= 0.13183E+04
rms(prec ) = 0.13184E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1142
1.4059 0.7178 0.2145 0.1470 0.1301 0.1301 0.1413 0.1413 0.1242 0.1220
0.1220 0.0929 0.0929 0.1020 0.1020 0.0924 0.0924 0.0868 0.0868 0.0611
0.0681 0.0681 0.0481 0.0481 0.0333 0.0333 0.0260 0.0226 0.0246 0.0247
0.0247 0.0114 0.0114 0.0073 0.0073 0.0035 0.0035 0.0022 0.0004 0.0052
0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3996.15369434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.20003318
PAW double counting = 41293441.06312881-41293037.95014995
entropy T*S EENTRO = 0.00193264
eigenvalues EBANDS = -5737775.17609857
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5735062.78675379 eV
energy without entropy = -5735062.78868643 energy(sigma->0) = -5735062.78739800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3293063E+07 (-0.2224650E+07)
number of electron 162.7035677 magnetization
augmentation part 3.0311877 magnetization
Broyden mixing:
rms(total) = 0.93803E+03 rms(broyden)= 0.93803E+03
rms(prec ) = 0.93812E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1147
1.4080 0.7147 0.2152 0.1665 0.1300 0.1300 0.1445 0.1446 0.1446 0.0932
0.0932 0.1232 0.1232 0.1116 0.1116 0.0858 0.0858 0.0815 0.0815 0.0684
0.0684 0.0717 0.0717 0.0531 0.0531 0.0259 0.0293 0.0293 0.0208 0.0238
0.0238 0.0230 0.0170 0.0170 0.0080 0.0080 0.0023 0.0023 0.0003 0.0029
0.0046 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4005.06781301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.60245239
PAW double counting = 41206122.58232849-41205719.25655301
entropy T*S EENTRO = -0.01880632
eigenvalues EBANDS = -2444700.33031431
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2442000.26061131 eV
energy without entropy = -2442000.24180499 energy(sigma->0) = -2442000.25434254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.4245596E+07 (-0.5637484E+07)
number of electron 161.7806909 magnetization
augmentation part 1.8623718 magnetization
Broyden mixing:
rms(total) = 0.93992E+03 rms(broyden)= 0.93992E+03
rms(prec ) = 0.94001E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1155
1.4020 0.7205 0.2079 0.1654 0.1612 0.1612 0.1363 0.1363 0.1541 0.1244
0.1244 0.0910 0.0910 0.1135 0.1135 0.0699 0.0699 0.0928 0.0928 0.0830
0.0830 0.0679 0.0679 0.0709 0.0709 0.0400 0.0410 0.0410 0.0263 0.0252
0.0252 0.0228 0.0228 0.0085 0.0085 0.0088 0.0088 0.0044 0.0052 0.0018
0.0018 0.0012 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3982.59996526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.89768539
PAW double counting = 41021628.30742342-41021223.31777325
entropy T*S EENTRO = 0.00193266
eigenvalues EBANDS = -6690327.16265874
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6687596.64526133 eV
energy without entropy = -6687596.64719399 energy(sigma->0) = -6687596.64590555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3683871E+07 (-0.2612521E+07)
number of electron 164.0030891 magnetization
augmentation part 2.1793285 magnetization
Broyden mixing:
rms(total) = 0.98272E+03 rms(broyden)= 0.98272E+03
rms(prec ) = 0.98280E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1151
1.4041 0.7217 0.2090 0.1671 0.1602 0.1602 0.1546 0.1364 0.1364 0.1097
0.1097 0.0987 0.1205 0.1205 0.1121 0.1121 0.0988 0.0988 0.0643 0.0673
0.0673 0.0637 0.0637 0.0706 0.0706 0.0467 0.0467 0.0441 0.0441 0.0258
0.0219 0.0219 0.0237 0.0237 0.0181 0.0181 0.0077 0.0077 0.0048 0.0026
0.0039 0.0003 0.0021 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3952.85788652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 34.62338523
PAW double counting = 40942726.10143897-40942321.44479617
entropy T*S EENTRO = -0.01959004
eigenvalues EBANDS = -3006481.54762274
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3003725.91697682 eV
energy without entropy = -3003725.89738678 energy(sigma->0) = -3003725.91044680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.6368910E+07 (-0.7454992E+07)
number of electron 161.4950713 magnetization
augmentation part 2.7123234 magnetization
Broyden mixing:
rms(total) = 0.10425E+04 rms(broyden)= 0.10425E+04
rms(prec ) = 0.10426E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1075
1.2943 0.4814 0.1723 0.1723 0.1537 0.1537 0.1255 0.1362 0.1362 0.1463
0.1463 0.1278 0.0979 0.0827 0.0827 0.0793 0.0793 0.0734 0.0734 0.0604
0.0604 0.0540 0.0540 0.0397 0.0397 0.0292 0.0274 0.0226 0.0226 0.0199
0.0117 0.0117 0.0099 0.0087 0.0050 0.0023 0.0021 0.0015 0.0015 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -3993.78118304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.29117571
PAW double counting = 40675754.36703526-40675348.03628312
entropy T*S EENTRO = -0.01497124
eigenvalues EBANDS = -9375360.13859974
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9372636.08473171 eV
energy without entropy = -9372636.06976047 energy(sigma->0) = -9372636.07974130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.8897725E+07 (-0.1784172E+08)
number of electron 158.0291707 magnetization
augmentation part 0.8835537 magnetization
Broyden mixing:
rms(total) = 0.92697E+03 rms(broyden)= 0.92697E+03
rms(prec ) = 0.92706E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1091
1.3227 0.4843 0.1779 0.1779 0.1579 0.1579 0.1248 0.1352 0.1352 0.1515
0.1515 0.1129 0.1129 0.1118 0.0979 0.0825 0.0825 0.0651 0.0651 0.0692
0.0692 0.0589 0.0589 0.0461 0.0380 0.0380 0.0329 0.0249 0.0249 0.0226
0.0218 0.0218 0.0092 0.0073 0.0073 0.0060 0.0022 0.0021 0.0016 0.0016
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4020.57238375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.63944312
PAW double counting = 40515780.90309280-40515376.56368086
entropy T*S EENTRO = -0.01868669
eigenvalues EBANDS = -18273052.23993102
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18270360.62405194 eV
energy without entropy =-18270360.60536525 energy(sigma->0) =-18270360.61782304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.5815380E+07 (-0.1133287E+08)
number of electron 160.0878075 magnetization
augmentation part 0.8738988 magnetization
Broyden mixing:
rms(total) = 0.78156E+03 rms(broyden)= 0.78156E+03
rms(prec ) = 0.78164E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1107
1.3100 0.4976 0.1856 0.1856 0.1692 0.1692 0.1630 0.1630 0.1254 0.1381
0.1381 0.1214 0.1214 0.0924 0.0924 0.0903 0.0903 0.0603 0.0603 0.0618
0.0618 0.0724 0.0724 0.0617 0.0617 0.0603 0.0336 0.0328 0.0328 0.0217
0.0211 0.0211 0.0141 0.0141 0.0122 0.0073 0.0045 0.0023 0.0032 0.0020
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4001.45855246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.17900448
PAW double counting = 40604721.86344048-40604318.04695164
entropy T*S EENTRO = 0.01414479
eigenvalues EBANDS = -12457682.12838090
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12454980.34920079 eV
energy without entropy =-12454980.36334558 energy(sigma->0) =-12454980.35391572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) : 0.7642519E+07 (-0.4275594E+07)
number of electron 163.6215067 magnetization
augmentation part 2.1367486 magnetization
Broyden mixing:
rms(total) = 0.94956E+03 rms(broyden)= 0.94956E+03
rms(prec ) = 0.94966E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1116
1.3076 0.4920 0.1772 0.1772 0.1844 0.1844 0.1738 0.1263 0.1520 0.1520
0.1170 0.1170 0.1254 0.1254 0.0871 0.0871 0.0956 0.0956 0.0876 0.0876
0.0768 0.0768 0.0631 0.0631 0.0596 0.0596 0.0459 0.0332 0.0267 0.0264
0.0264 0.0215 0.0109 0.0109 0.0135 0.0093 0.0034 0.0034 0.0021 0.0054
0.0031 0.0031 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4020.75189286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.68861454
PAW double counting = 41282909.28871927-41282503.18967581
entropy T*S EENTRO = -0.01776410
eigenvalues EBANDS = -4815149.11855946
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4812460.87246397 eV
energy without entropy = -4812460.85469987 energy(sigma->0) = -4812460.86654261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2500450E+08 (-0.1040922E+08)
number of electron 169.6547757 magnetization
augmentation part -165.4169889 magnetization
Broyden mixing:
rms(total) = 0.50781E+04 rms(broyden)= 0.50781E+04
rms(prec ) = 0.50783E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1115
1.2919 0.5017 0.1849 0.1849 0.1875 0.1875 0.1818 0.1818 0.1721 0.1602
0.1442 0.1442 0.1185 0.1185 0.1029 0.1029 0.0799 0.0799 0.0794 0.0794
0.0779 0.0779 0.0620 0.0620 0.0543 0.0543 0.0304 0.0304 0.0275 0.0236
0.0236 0.0236 0.0236 0.0128 0.0083 0.0083 0.0058 0.0058 0.0032 0.0020
0.0020 0.0019 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -758.40582931
-Hartree energ DENC = -4016.49850249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.11410751
PAW double counting = 41380362.26539361-41379955.68627691
entropy T*S EENTRO = 0.00652570
eigenvalues EBANDS = -29819660.21683326
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29816958.78749138 eV
energy without entropy =-29816958.79401709 energy(sigma->0) =-29816958.78966662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
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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 = 4 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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