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 19:24:12
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 0.790 0.435 0.106- 23 1.43 7 2.45 2 2.62
2 0.899 0.371 0.451- 7 1.29 36 1.38 34 1.50 12 2.09 14 2.17 1 2.62
3 0.006 0.678 0.087- 31 1.81 15 2.43
4 0.999 0.517 0.804- 35 1.62 18 1.79 23 2.31
5 0.744 0.872 0.586- 32 2.01 25 2.29 8 2.64
6 0.695 0.144 0.127- 20 2.05 19 2.53
7 0.870 0.418 0.535- 34 1.06 2 1.29 14 1.90 12 2.03 1 2.45 23 2.56
8 0.631 0.932 0.223- 25 2.24 5 2.64 9 2.65
9 0.380 0.001 0.311- 19 2.52 16 2.59 8 2.65 11 2.65
10 0.927 0.053 0.748- 20 2.50
11 0.126 0.967 0.603- 9 2.65
12 0.679 0.372 0.680- 14 0.33 34 1.48 7 2.03 2 2.09
13 0.002 0.171 0.594-
14 0.681 0.384 0.700- 12 0.33 34 1.37 7 1.90 2 2.17 23 2.50
15 0.139 0.604 0.304- 29 1.03 3 2.43
16 0.388 0.066 0.678- 37 1.47 19 1.80 44 1.87 9 2.59
17 0.312 0.708 0.782- 33 1.58
18 0.175 0.478 0.929- 35 1.00 4 1.79
19 0.510 0.090 0.416- 37 0.67 16 1.80 20 2.01 9 2.52 6 2.53
20 0.771 0.089 0.378- 19 2.01 6 2.05 10 2.50
21 0.481 0.232 0.515- 22 0.75
22 0.453 0.245 0.632- 21 0.75
23 0.750 0.470 0.904- 1 1.43 4 2.31 14 2.50 7 2.56
24 0.179 0.893 0.127- 27 0.71 28 1.86
25 0.657 0.860 0.986- 32 1.43 8 2.24 5 2.29
26 0.715 0.619 0.975-
27 0.098 0.906 0.102- 24 0.71
28 0.157 0.863 0.437- 24 1.86
29 0.120 0.571 0.199- 15 1.03
30 0.594 0.959 0.793- 44 1.39
31 0.954 0.623 0.885- 3 1.81
32 0.534 0.854 0.790- 25 1.43 5 2.01
33 0.167 0.749 0.701- 17 1.58
34 0.857 0.395 0.698- 7 1.06 14 1.37 12 1.48 2 1.50
35 0.093 0.494 0.050- 18 1.00 4 1.62
36 0.971 0.326 0.349- 2 1.38
37 0.488 0.102 0.521- 19 0.67 16 1.47
38 0.560 0.446 0.489-
39 0.651 0.688 0.995-
40 0.835 0.199 0.242-
41 0.375 0.977 0.999-
42 0.404 0.808 0.937-
43 0.316 0.166 0.868-
44 0.483 0.002 0.791- 30 1.39 16 1.87
-----------------------------------------------------------------------------
| |
| 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)
0.789824710 0.435411310 0.105664480
0.898729630 0.371034000 0.451117290
0.005836240 0.677860910 0.086578720
0.999007490 0.516627970 0.804326180
0.744397040 0.871680970 0.586204720
0.694579590 0.144465650 0.126725440
0.869639450 0.418014470 0.535480240
0.630807210 0.931758750 0.222553930
0.379821570 0.000972000 0.310733990
0.926501280 0.053471490 0.748383000
0.126339160 0.967052510 0.602843570
0.679081560 0.371631800 0.679528220
0.001943120 0.170993510 0.594152150
0.681097080 0.384037490 0.700108380
0.138598220 0.604012930 0.304332470
0.388137970 0.065993780 0.678408950
0.311798300 0.708147090 0.781878450
0.175062720 0.478383980 0.929047600
0.510243520 0.089522800 0.416181690
0.771325810 0.088509380 0.377820030
0.481133600 0.232078370 0.514768360
0.453005810 0.245182250 0.632389270
0.749723290 0.469882820 0.904364850
0.178933470 0.893151430 0.126735370
0.657241240 0.859781980 0.986018650
0.715019890 0.618759300 0.975142610
0.098373110 0.906234020 0.101956190
0.156837720 0.862698800 0.437372460
0.119831300 0.570571340 0.199397950
0.594133590 0.958943010 0.793077020
0.953769900 0.623271210 0.885379150
0.533502540 0.854290840 0.789610570
0.166735760 0.749204680 0.701371780
0.856715340 0.394712710 0.697556250
0.092680200 0.494196930 0.050353470
0.970952470 0.326111520 0.348668950
0.487877320 0.102169260 0.520644170
0.560430890 0.445924970 0.489290240
0.650977040 0.687959820 0.995374740
0.834654360 0.198993670 0.242393420
0.375453260 0.976571840 0.998791510
0.403681210 0.808376540 0.937223970
0.316075040 0.166210220 0.868009760
0.483038840 0.002387100 0.791212570
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)
0.78982471 0.43541131 0.10566448
0.89872963 0.37103400 0.45111729
0.00583624 0.67786091 0.08657872
0.99900749 0.51662797 0.80432618
0.74439704 0.87168097 0.58620472
0.69457959 0.14446565 0.12672544
0.86963945 0.41801447 0.53548024
0.63080721 0.93175875 0.22255393
0.37982157 0.00097200 0.31073399
0.92650128 0.05347149 0.74838300
0.12633916 0.96705251 0.60284357
0.67908156 0.37163180 0.67952822
0.00194312 0.17099351 0.59415215
0.68109708 0.38403749 0.70010838
0.13859822 0.60401293 0.30433247
0.38813797 0.06599378 0.67840895
0.31179830 0.70814709 0.78187845
0.17506272 0.47838398 0.92904760
0.51024352 0.08952280 0.41618169
0.77132581 0.08850938 0.37782003
0.48113360 0.23207837 0.51476836
0.45300581 0.24518225 0.63238927
0.74972329 0.46988282 0.90436485
0.17893347 0.89315143 0.12673537
0.65724124 0.85978198 0.98601865
0.71501989 0.61875930 0.97514261
0.09837311 0.90623402 0.10195619
0.15683772 0.86269880 0.43737246
0.11983130 0.57057134 0.19939795
0.59413359 0.95894301 0.79307702
0.95376990 0.62327121 0.88537915
0.53350254 0.85429084 0.78961057
0.16673576 0.74920468 0.70137178
0.85671534 0.39471271 0.69755625
0.09268020 0.49419693 0.05035347
0.97095247 0.32611152 0.34866895
0.48787732 0.10216926 0.52064417
0.56043089 0.44592497 0.48929024
0.65097704 0.68795982 0.99537474
0.83465436 0.19899367 0.24239342
0.37545326 0.97657184 0.99879151
0.40368121 0.80837654 0.93722397
0.31607504 0.16621022 0.86800976
0.48303884 0.00238710 0.79121257
position of ions in cartesian coordinates (Angst):
6.05250574 11.02731392 0.57255672
6.88705503 9.39688129 2.44443768
0.04472369 17.16764098 0.46913805
7.65549430 13.08422329 4.35834597
5.70438896 22.07636658 3.17642648
5.32263286 3.65876595 0.68667827
6.66413407 10.58671807 2.90156929
4.83393873 23.59790845 1.20593740
2.91061067 0.02461707 1.68375252
7.09987196 1.35422965 4.05521058
0.96814962 24.49176528 3.26658625
5.20386990 9.41202129 3.68211200
0.01489032 4.33061583 3.21949066
5.21931503 9.72621028 3.79362827
1.06209202 15.29735227 1.64906505
2.97434008 1.67137167 3.67604709
2.38934155 17.93467483 4.23671003
1.34152313 12.11564835 5.03416520
3.91004712 2.26727234 2.25513459
5.91074681 2.24160626 2.04726695
3.68697489 5.87766321 2.78933928
3.47142882 6.20953470 3.42668347
5.74520454 11.90034628 4.90041851
1.37118507 22.62013175 0.68673208
5.03650535 21.77501038 5.34287024
5.47926892 15.67082178 5.28393700
0.75384298 22.95146404 0.55246287
1.20186313 21.84888235 2.36995953
0.91827924 14.45040387 1.08046371
4.55290511 24.28638246 4.29739093
7.30883412 15.78509132 4.79754202
4.08828331 21.63594067 4.27860752
1.27771280 18.97450757 3.80047417
6.56509532 9.99657304 3.77979922
0.71021764 12.51613029 0.27284682
7.44050587 8.25916558 1.88930803
3.73865269 2.58755911 2.82117812
4.29463795 11.29358498 2.65128277
4.98850216 17.42340799 5.39356743
6.39603983 5.03975349 1.31344026
2.87713588 24.73285373 5.41208164
3.09344948 20.47310593 5.07846992
2.42211464 4.20947327 4.70342373
3.70157493 0.06045617 4.28728817
--------------------------------------------------------------------------------------------------------
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 107431. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4315. 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 1440
Maximum index for augmentation-charges 1110 (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 : 880
total energy-change (2. order) : 0.1864968E+04 (-0.5906678E+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 = -76.57287462
-Hartree energ DENC = -5296.59396444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.83979978
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03695572
eigenvalues EBANDS = -255.99325315
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1864.96847065 eV
energy without entropy = 1865.00542636 energy(sigma->0) = 1864.98078922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1134073E+04 (-0.1085520E+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 = -76.57287462
-Hartree energ DENC = -5296.59396444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.83979978
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00159318
eigenvalues EBANDS = -1390.10439717
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 730.89587551 eV
energy without entropy = 730.89428234 energy(sigma->0) = 730.89534446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.2172595E+03 (-0.2087439E+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 = -76.57287462
-Hartree energ DENC = -5296.59396444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.83979978
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00300457
eigenvalues EBANDS = -1607.35928449
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.63639045 eV
energy without entropy = 513.63939502 energy(sigma->0) = 513.63739197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1386623E+02 (-0.1363295E+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 = -76.57287462
-Hartree energ DENC = -5296.59396444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.83979978
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03654146
eigenvalues EBANDS = -1621.19197575
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 499.77016229 eV
energy without entropy = 499.80670376 energy(sigma->0) = 499.78234278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.4993298E+00 (-0.4922220E+00)
number of electron 167.9999938 magnetization
augmentation part 0.9043103 magnetization
Broyden mixing:
rms(total) = 0.15982E+03 rms(broyden)= 0.15982E+03
rms(prec ) = 0.15988E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5296.59396444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.83979978
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03239559
eigenvalues EBANDS = -1621.69545145
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 499.27083247 eV
energy without entropy = 499.30322806 energy(sigma->0) = 499.28163100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1711098E+03 (-0.3545567E+03)
number of electron 167.9999913 magnetization
augmentation part 0.2976725 magnetization
Broyden mixing:
rms(total) = 0.66429E+02 rms(broyden)= 0.66429E+02
rms(prec ) = 0.67513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5686.56027338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.60530773
PAW double counting = 2473200.72543390 -2472791.83526248
entropy T*S EENTRO = 0.00526213
eigenvalues EBANDS = -1414.84045112
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 328.16106593 eV
energy without entropy = 328.15580380 energy(sigma->0) = 328.15931189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1861414E+04 (-0.3266621E+04)
number of electron 168.0000008 magnetization
augmentation part -1.6776979 magnetization
Broyden mixing:
rms(total) = 0.82733E+02 rms(broyden)= 0.82733E+02
rms(prec ) = 0.87423E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
1.0747 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -6034.10414772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.00175396
PAW double counting = 2843897.71700322 -2843491.26044234
entropy T*S EENTRO = 0.00339980
eigenvalues EBANDS = -2924.67196175
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1533.25334569 eV
energy without entropy = -1533.25674549 energy(sigma->0) = -1533.25447895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2132498E+04 (-0.2688374E+04)
number of electron 167.9999924 magnetization
augmentation part 0.4499861 magnetization
Broyden mixing:
rms(total) = 0.23019E+02 rms(broyden)= 0.23018E+02
rms(prec ) = 0.25612E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
0.8038 0.8038 0.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5132.87069838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.62342160
PAW double counting = 2778466.83886995 -2778056.82454914
entropy T*S EENTRO = -0.01919066
eigenvalues EBANDS = -1676.56409153
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.24481098 eV
energy without entropy = 599.26400164 energy(sigma->0) = 599.25120787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1537436E+01 (-0.6504292E+03)
number of electron 167.9999910 magnetization
augmentation part 2.5030905 magnetization
Broyden mixing:
rms(total) = 0.45940E+02 rms(broyden)= 0.45939E+02
rms(prec ) = 0.46267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5680
1.1769 0.5180 0.2885 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5211.25830886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.93440972
PAW double counting = 2483902.90991270 -2483491.30229656
entropy T*S EENTRO = 0.00131260
eigenvalues EBANDS = -1594.56383204
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.78224672 eV
energy without entropy = 600.78093412 energy(sigma->0) = 600.78180919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3019258E+02 (-0.1267039E+03)
number of electron 167.9999913 magnetization
augmentation part 2.7171437 magnetization
Broyden mixing:
rms(total) = 0.57387E+02 rms(broyden)= 0.57387E+02
rms(prec ) = 0.57424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4609
1.1646 0.5280 0.2932 0.2932 0.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5207.07198871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.11787739
PAW double counting = 2762274.14955005 -2761863.55487839
entropy T*S EENTRO = 0.01346702
eigenvalues EBANDS = -1630.12541232
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 570.58966419 eV
energy without entropy = 570.57619717 energy(sigma->0) = 570.58517518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1501948E+02 (-0.1471883E+02)
number of electron 167.9999911 magnetization
augmentation part 2.6695886 magnetization
Broyden mixing:
rms(total) = 0.62176E+02 rms(broyden)= 0.62176E+02
rms(prec ) = 0.62212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4541
1.3577 0.6310 0.3073 0.3073 0.0968 0.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5207.68702760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.17488879
PAW double counting = 2765111.57888829 -2764700.99899333
entropy T*S EENTRO = 0.04627640
eigenvalues EBANDS = -1644.60489262
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 555.57018908 eV
energy without entropy = 555.52391268 energy(sigma->0) = 555.55476361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1037338E+02 (-0.3051105E+01)
number of electron 167.9999918 magnetization
augmentation part 2.6223542 magnetization
Broyden mixing:
rms(total) = 0.60594E+02 rms(broyden)= 0.60594E+02
rms(prec ) = 0.60644E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5616
1.5203 0.7113 0.7113 0.3388 0.3114 0.3114 0.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5196.74137250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.25595288
PAW double counting = 2912528.02175288 -2912117.71341058
entropy T*S EENTRO = -0.00280424
eigenvalues EBANDS = -1664.68436104
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.19680656 eV
energy without entropy = 545.19961080 energy(sigma->0) = 545.19774131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.5371542E+02 (-0.2361715E+02)
number of electron 167.9999923 magnetization
augmentation part 3.1081035 magnetization
Broyden mixing:
rms(total) = 0.54691E+02 rms(broyden)= 0.54691E+02
rms(prec ) = 0.54904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5292
1.5865 0.7333 0.7333 0.3845 0.3179 0.3179 0.1331 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5130.86317012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.52054049
PAW double counting = 3256045.00347445 -3255635.76972260
entropy T*S EENTRO = 0.01945970
eigenvalues EBANDS = -1782.49024525
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.48138581 eV
energy without entropy = 491.46192612 energy(sigma->0) = 491.47489925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4944471E+01 (-0.8149167E+01)
number of electron 167.9999924 magnetization
augmentation part 3.1191786 magnetization
Broyden mixing:
rms(total) = 0.53768E+02 rms(broyden)= 0.53768E+02
rms(prec ) = 0.53917E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5618
1.7051 0.4608 0.7223 0.7223 0.4045 0.4045 0.3051 0.3051 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5104.53766570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.71345699
PAW double counting = 3446728.92207470 -3446320.43593653
entropy T*S EENTRO = 0.00125194
eigenvalues EBANDS = -1812.18731532
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 486.53691523 eV
energy without entropy = 486.53566329 energy(sigma->0) = 486.53649792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5921508E+02 (-0.9885255E+01)
number of electron 167.9999926 magnetization
augmentation part 3.1505864 magnetization
Broyden mixing:
rms(total) = 0.52993E+02 rms(broyden)= 0.52993E+02
rms(prec ) = 0.53180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5779
1.4485 0.4960 0.8898 0.8898 0.5643 0.5643 0.3239 0.3239 0.2521 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5083.89811475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.87530566
PAW double counting = 4033240.68154400 -4032834.71353340
entropy T*S EENTRO = -0.04112095
eigenvalues EBANDS = -1888.64329887
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.32183084 eV
energy without entropy = 427.36295179 energy(sigma->0) = 427.33553782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4711065E+02 (-0.4782101E+01)
number of electron 167.9999927 magnetization
augmentation part 3.4212127 magnetization
Broyden mixing:
rms(total) = 0.51766E+02 rms(broyden)= 0.51766E+02
rms(prec ) = 0.51981E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5894
1.1976 1.1976 0.5128 0.8566 0.7163 0.7163 0.3145 0.3145 0.3151 0.3151
0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5064.28253881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.93486284
PAW double counting = 4458808.32271957 -4458404.25581748
entropy T*S EENTRO = -0.04453288
eigenvalues EBANDS = -1954.52455807
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.21118431 eV
energy without entropy = 380.25571720 energy(sigma->0) = 380.22602861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5186169E+02 (-0.2188812E+01)
number of electron 167.9999930 magnetization
augmentation part 3.4885245 magnetization
Broyden mixing:
rms(total) = 0.52581E+02 rms(broyden)= 0.52581E+02
rms(prec ) = 0.52832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
1.1847 1.1847 0.5216 0.9689 0.9689 0.5251 0.4818 0.4818 0.3382 0.3382
0.2688 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5058.98506952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.96947360
PAW double counting = 4820477.14747596 -4820075.05556451
entropy T*S EENTRO = 0.00557072
eigenvalues EBANDS = -2011.79344040
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 328.34949499 eV
energy without entropy = 328.34392427 energy(sigma->0) = 328.34763808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.9767847E+02 (-0.6534700E+01)
number of electron 167.9999935 magnetization
augmentation part 3.4285714 magnetization
Broyden mixing:
rms(total) = 0.57524E+02 rms(broyden)= 0.57524E+02
rms(prec ) = 0.57909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5615
1.1806 1.1806 0.5214 0.9704 0.9704 0.5232 0.4840 0.4840 0.3385 0.3385
0.2693 0.0268 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5081.02169447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.00555080
PAW double counting = 5545137.72982314 -5544739.31732495
entropy T*S EENTRO = 0.00149768
eigenvalues EBANDS = -2089.78787792
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.67102343 eV
energy without entropy = 230.66952575 energy(sigma->0) = 230.67052420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1632942E+02 (-0.5646461E+00)
number of electron 167.9999935 magnetization
augmentation part 3.4017684 magnetization
Broyden mixing:
rms(total) = 0.56579E+02 rms(broyden)= 0.56579E+02
rms(prec ) = 0.56964E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
1.4098 1.4098 0.5264 0.9192 0.9192 0.6307 0.3874 0.3874 0.4750 0.4750
0.3316 0.3316 0.2744 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5078.74088703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.79764537
PAW double counting = 5403792.58107216 -5403393.52409935
entropy T*S EENTRO = 0.01601564
eigenvalues EBANDS = -2075.19034886
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 247.00044707 eV
energy without entropy = 246.98443143 energy(sigma->0) = 246.99510853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.8307364E+02 (-0.1584993E+01)
number of electron 167.9999936 magnetization
augmentation part 3.4811919 magnetization
Broyden mixing:
rms(total) = 0.60274E+02 rms(broyden)= 0.60274E+02
rms(prec ) = 0.60704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
1.4139 1.4139 0.8821 0.8821 0.5208 0.6500 0.5092 0.5092 0.3549 0.3549
0.3333 0.3333 0.2762 0.3586 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5082.91967895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.17577063
PAW double counting = 5848191.32899290 -5847794.34498470
entropy T*S EENTRO = 0.01614138
eigenvalues EBANDS = -2156.39048195
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 163.92680846 eV
energy without entropy = 163.91066708 energy(sigma->0) = 163.92142800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1160729E+03 (-0.2645936E+01)
number of electron 167.9999933 magnetization
augmentation part 3.3848228 magnetization
Broyden mixing:
rms(total) = 0.54622E+02 rms(broyden)= 0.54622E+02
rms(prec ) = 0.54965E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
1.4820 1.4820 0.5567 0.5567 0.8541 0.8541 0.7265 0.4982 0.4982 0.3909
0.3909 0.3332 0.3332 0.2720 0.0268 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5086.83410015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.05721527
PAW double counting = 5254453.73112757 -5254054.15183931
entropy T*S EENTRO = -0.07128408
eigenvalues EBANDS = -2033.79241293
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 279.99975551 eV
energy without entropy = 280.07103959 energy(sigma->0) = 280.02351687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2088161E+04 (-0.2061740E+04)
number of electron 168.0000016 magnetization
augmentation part 2.7677059 magnetization
Broyden mixing:
rms(total) = 0.53122E+02 rms(broyden)= 0.53073E+02
rms(prec ) = 0.53475E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5573
1.4710 1.4710 0.5549 0.5549 0.8552 0.8552 0.7506 0.4922 0.4922 0.3908
0.3908 0.3329 0.3329 0.2715 0.2236 0.0268 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5085.03878001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.67684048
PAW double counting = 5230674.67003649 -5230274.91606200
entropy T*S EENTRO = -0.00531925
eigenvalues EBANDS = -4123.60910411
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1808.16133925 eV
energy without entropy = -1808.15602000 energy(sigma->0) = -1808.15956616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.2092912E+04 (-0.6914556E+03)
number of electron 167.9999935 magnetization
augmentation part 3.2994259 magnetization
Broyden mixing:
rms(total) = 0.54832E+02 rms(broyden)= 0.54802E+02
rms(prec ) = 0.55132E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5618
1.3563 1.3563 1.0469 0.9563 0.6014 0.6014 0.5198 0.5895 0.5895 0.3932
0.3932 0.3843 0.3524 0.3524 0.2908 0.2908 0.0268 0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5085.74152095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.14068668
PAW double counting = 5215117.74040199 -5214717.89732060
entropy T*S EENTRO = -0.00745587
eigenvalues EBANDS = -2035.54482537
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.75101503 eV
energy without entropy = 284.75847090 energy(sigma->0) = 284.75350032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.6011964E+02 (-0.6840555E+01)
number of electron 167.9999927 magnetization
augmentation part 3.3230825 magnetization
Broyden mixing:
rms(total) = 0.52895E+02 rms(broyden)= 0.52894E+02
rms(prec ) = 0.53243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5319
1.3566 1.3566 1.0521 0.9504 0.5964 0.5964 0.5191 0.5897 0.5897 0.3930
0.3930 0.3841 0.3523 0.3523 0.2907 0.2907 0.0268 0.0105 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5088.45403677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.51720209
PAW double counting = 4732855.90487017 -4732453.50009608
entropy T*S EENTRO = -0.01600841
eigenvalues EBANDS = -1966.64232032
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 344.87065982 eV
energy without entropy = 344.88666823 energy(sigma->0) = 344.87599596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.6713852E+01 (-0.4077581E+01)
number of electron 167.9999932 magnetization
augmentation part 3.2322248 magnetization
Broyden mixing:
rms(total) = 0.52821E+02 rms(broyden)= 0.52821E+02
rms(prec ) = 0.53124E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5442
1.3376 1.3376 0.8766 0.8766 1.0525 0.9764 0.5287 0.5500 0.5500 0.3995
0.3995 0.4099 0.3448 0.3448 0.2800 0.2800 0.0268 0.1510 0.1510 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5086.30957861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.78725209
PAW double counting = 4711017.11409017 -4710614.55027956
entropy T*S EENTRO = 0.06787548
eigenvalues EBANDS = -1961.58589711
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 351.58451161 eV
energy without entropy = 351.51663613 energy(sigma->0) = 351.56188645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.4685760E+02 (-0.1754604E+01)
number of electron 167.9999929 magnetization
augmentation part 3.1865094 magnetization
Broyden mixing:
rms(total) = 0.52475E+02 rms(broyden)= 0.52475E+02
rms(prec ) = 0.52691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6189
1.8497 1.5736 1.5736 1.0008 0.5299 0.8970 0.7255 0.7255 0.5339 0.5339
0.5291 0.3712 0.3712 0.3799 0.3496 0.3496 0.2792 0.2944 0.0268 0.0917
0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5088.38024176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.46951596
PAW double counting = 4388181.33353610 -4387777.00584119
entropy T*S EENTRO = -0.03883295
eigenvalues EBANDS = -1912.99706876
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.44211655 eV
energy without entropy = 398.48094950 energy(sigma->0) = 398.45506086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.4191065E+02 (-0.8471946E+01)
number of electron 167.9999926 magnetization
augmentation part 2.7500117 magnetization
Broyden mixing:
rms(total) = 0.51404E+02 rms(broyden)= 0.51403E+02
rms(prec ) = 0.51626E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
3.1644 0.9736 1.5978 1.5978 0.5300 1.0631 1.0631 0.5505 0.5505 0.5995
0.5995 0.3777 0.3777 0.3694 0.3694 0.3314 0.3314 0.2808 0.0268 0.2280
0.0934 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5119.98787426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.20200904
PAW double counting = 3955336.68372486 -3954929.33366904
entropy T*S EENTRO = 0.02413763
eigenvalues EBANDS = -1842.29661458
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 440.35276280 eV
energy without entropy = 440.32862516 energy(sigma->0) = 440.34471692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.2319059E+02 (-0.1518074E+02)
number of electron 167.9999889 magnetization
augmentation part 1.5309637 magnetization
Broyden mixing:
rms(total) = 0.56657E+02 rms(broyden)= 0.56657E+02
rms(prec ) = 0.56767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
3.1756 1.7589 0.9791 1.1933 1.1933 1.1742 0.5300 0.5880 0.5880 0.5299
0.5299 0.3802 0.3802 0.3614 0.3614 0.3252 0.3252 0.2796 0.0268 0.2281
0.2281 0.0930 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5145.78209707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.31901689
PAW double counting = 3343737.12982992 -3343325.05634616
entropy T*S EENTRO = 0.00932962
eigenvalues EBANDS = -1800.13742490
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.54335744 eV
energy without entropy = 463.53402781 energy(sigma->0) = 463.54024756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.2505738E+02 (-0.3584681E+01)
number of electron 167.9999912 magnetization
augmentation part 2.6021248 magnetization
Broyden mixing:
rms(total) = 0.58859E+02 rms(broyden)= 0.58859E+02
rms(prec ) = 0.58967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
3.9105 2.4679 0.9750 1.1183 1.1183 0.5300 0.9580 0.6126 0.6126 0.4694
0.4694 0.3793 0.3793 0.3816 0.3816 0.3499 0.3499 0.3315 0.3315 0.2800
0.0268 0.2141 0.0932 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5127.75322853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.20239685
PAW double counting = 3336749.52657128 -3336337.53760010
entropy T*S EENTRO = 0.03294325
eigenvalues EBANDS = -1791.93139846
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 488.60073344 eV
energy without entropy = 488.56779019 energy(sigma->0) = 488.58975236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.9849317E+01 (-0.7629174E+01)
number of electron 167.9999899 magnetization
augmentation part 1.4360155 magnetization
Broyden mixing:
rms(total) = 0.64368E+02 rms(broyden)= 0.64368E+02
rms(prec ) = 0.64436E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
4.0071 2.6164 0.9770 1.0887 1.0887 0.5300 0.8671 0.6097 0.6097 0.5166
0.5166 0.5332 0.5332 0.3781 0.3781 0.3691 0.3691 0.3300 0.3300 0.2806
0.0268 0.2400 0.1626 0.0931 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5168.21931111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.61387402
PAW double counting = 3066479.81900406 -3066065.75394091
entropy T*S EENTRO = 0.04902543
eigenvalues EBANDS = -1748.11965016
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 498.45005047 eV
energy without entropy = 498.40102505 energy(sigma->0) = 498.43370866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1098035E+02 (-0.1963579E+01)
number of electron 167.9999907 magnetization
augmentation part 1.3059938 magnetization
Broyden mixing:
rms(total) = 0.66705E+02 rms(broyden)= 0.66705E+02
rms(prec ) = 0.66768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
4.0589 2.6122 0.9762 1.0767 1.0767 0.5300 0.8618 0.6391 0.6391 0.5280
0.5280 0.5298 0.5298 0.3783 0.3783 0.3700 0.3700 0.3301 0.3301 0.2809
0.2471 0.0268 0.1713 0.1600 0.0931 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5172.62014083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.22390455
PAW double counting = 3046592.20666479 -3046178.04680575
entropy T*S EENTRO = -0.02316354
eigenvalues EBANDS = -1733.37110920
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.43039916 eV
energy without entropy = 509.45356270 energy(sigma->0) = 509.43812034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.8435199E+00 (-0.1412246E+00)
number of electron 167.9999907 magnetization
augmentation part 1.3098874 magnetization
Broyden mixing:
rms(total) = 0.66777E+02 rms(broyden)= 0.66777E+02
rms(prec ) = 0.66840E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
4.2267 2.6088 0.9761 1.1090 1.1090 0.5300 0.7805 0.6148 0.6148 0.5223
0.5223 0.5632 0.5632 0.3791 0.3791 0.3705 0.3705 0.3316 0.3316 0.2811
0.2468 0.0268 0.1832 0.1641 0.0107 0.0931 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5172.84161408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.25282577
PAW double counting = 3045299.11314728 -3044884.94619417
entropy T*S EENTRO = -0.02230770
eigenvalues EBANDS = -1734.03002703
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 508.58687922 eV
energy without entropy = 508.60918692 energy(sigma->0) = 508.59431512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) :-0.1377110E+02 (-0.2542274E+02)
number of electron 167.9999888 magnetization
augmentation part 1.3047686 magnetization
Broyden mixing:
rms(total) = 0.67942E+02 rms(broyden)= 0.67942E+02
rms(prec ) = 0.68008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
4.2252 2.6070 0.9760 1.1096 1.1096 0.5300 0.7805 0.6146 0.6146 0.5226
0.5226 0.5631 0.5631 0.3791 0.3791 0.3704 0.3704 0.3316 0.3316 0.2811
0.2467 0.1851 0.0268 0.1631 0.0931 0.0836 0.0148 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5185.93473064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.36572337
PAW double counting = 3002016.92837096 -3001602.43341286
entropy T*S EENTRO = -0.02488979
eigenvalues EBANDS = -1736.14633359
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 494.81577661 eV
energy without entropy = 494.84066639 energy(sigma->0) = 494.82407320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1268512E+02 (-0.8979520E+01)
number of electron 167.9999901 magnetization
augmentation part 1.2537646 magnetization
Broyden mixing:
rms(total) = 0.68064E+02 rms(broyden)= 0.68064E+02
rms(prec ) = 0.68127E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
4.3018 2.6274 0.9750 1.1098 1.1098 0.5300 0.7578 0.6007 0.6007 0.6020
0.6020 0.5940 0.5940 0.3782 0.3782 0.3706 0.3706 0.3365 0.3365 0.2812
0.2573 0.2573 0.1888 0.0268 0.2007 0.2007 0.0780 0.0931 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5185.33314718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.33753897
PAW double counting = 3001967.83359464 -3001553.32901153
entropy T*S EENTRO = -0.02349171
eigenvalues EBANDS = -1724.04563221
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.50090013 eV
energy without entropy = 507.52439184 energy(sigma->0) = 507.50873070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2146579E+01 (-0.4881575E+00)
number of electron 167.9999901 magnetization
augmentation part 1.2335136 magnetization
Broyden mixing:
rms(total) = 0.69929E+02 rms(broyden)= 0.69929E+02
rms(prec ) = 0.69989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
4.1948 2.7672 0.9712 1.0219 1.0219 0.8556 0.8556 0.5300 0.8508 0.6405
0.6405 0.5528 0.5528 0.3770 0.3770 0.4353 0.4353 0.3630 0.3630 0.3239
0.3239 0.2805 0.2587 0.2579 0.2579 0.0268 0.1829 0.0931 0.0107 0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5186.20236545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.90213181
PAW double counting = 2956062.89264988 -2955648.23902282
entropy T*S EENTRO = 0.00182711
eigenvalues EBANDS = -1721.76879079
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.64747889 eV
energy without entropy = 509.64565178 energy(sigma->0) = 509.64686986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.8904551E+01 (-0.3069497E+01)
number of electron 167.9999893 magnetization
augmentation part 1.5922468 magnetization
Broyden mixing:
rms(total) = 0.70870E+02 rms(broyden)= 0.70870E+02
rms(prec ) = 0.70926E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
4.1499 2.8532 0.9692 1.0733 1.0733 0.9445 0.9445 0.5300 0.7568 0.7233
0.7233 0.5477 0.5477 0.4899 0.4899 0.3771 0.3771 0.3670 0.3670 0.2533
0.2533 0.3275 0.3275 0.3051 0.2796 0.2674 0.0268 0.1834 0.0736 0.0931
0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5163.24595850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.55473223
PAW double counting = 2959194.73605845 -2958780.59375225
entropy T*S EENTRO = 0.03522781
eigenvalues EBANDS = -1734.99532727
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.55202961 eV
energy without entropy = 518.51680180 energy(sigma->0) = 518.54028701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3753852E+01 (-0.4042673E+01)
number of electron 167.9999889 magnetization
augmentation part 1.5301858 magnetization
Broyden mixing:
rms(total) = 0.71996E+02 rms(broyden)= 0.71996E+02
rms(prec ) = 0.72050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
4.1334 2.9437 1.2656 1.2656 0.9672 0.9437 0.9437 0.5300 0.7726 0.7726
0.6642 0.5390 0.5390 0.5047 0.5047 0.3770 0.3770 0.4155 0.4155 0.3603
0.3603 0.3222 0.3222 0.2805 0.2608 0.2490 0.2490 0.0268 0.1832 0.0736
0.0931 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5167.51064564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.61351200
PAW double counting = 2976019.92986664 -2975606.09477230
entropy T*S EENTRO = -0.05284038
eigenvalues EBANDS = -1735.14799177
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.79817770 eV
energy without entropy = 514.85101808 energy(sigma->0) = 514.81579116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1166854E+01 (-0.1063959E+01)
number of electron 167.9999893 magnetization
augmentation part 1.9463021 magnetization
Broyden mixing:
rms(total) = 0.72275E+02 rms(broyden)= 0.72275E+02
rms(prec ) = 0.72337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6587
4.1380 2.9268 1.2695 1.2695 0.9671 0.9604 0.9604 0.5300 0.7674 0.7674
0.6481 0.5302 0.5302 0.4675 0.4675 0.3766 0.3766 0.4235 0.4235 0.2482
0.2482 0.3598 0.3598 0.3237 0.3237 0.2805 0.2599 0.0268 0.1831 0.0736
0.0107 0.0931 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5172.53234764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.11587368
PAW double counting = 2997159.61620466 -2996746.03005971
entropy T*S EENTRO = -0.01860066
eigenvalues EBANDS = -1732.58079585
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.63132363 eV
energy without entropy = 513.64992429 energy(sigma->0) = 513.63752385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.5702650E+00 (-0.1005102E+00)
number of electron 167.9999892 magnetization
augmentation part 1.9281155 magnetization
Broyden mixing:
rms(total) = 0.72469E+02 rms(broyden)= 0.72469E+02
rms(prec ) = 0.72530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
4.1475 2.9302 1.2445 1.2445 0.9671 0.9735 0.9735 0.5300 0.7681 0.7681
0.6218 0.5350 0.5350 0.4573 0.4573 0.3773 0.3773 0.4140 0.4140 0.3602
0.3602 0.3225 0.3225 0.2805 0.2609 0.0268 0.2454 0.2454 0.2674 0.2674
0.1832 0.0736 0.0931 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5175.33450922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.25790639
PAW double counting = 2999179.66683316 -2998766.11275370
entropy T*S EENTRO = -0.02009150
eigenvalues EBANDS = -1729.31684567
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.20158860 eV
energy without entropy = 514.22168010 energy(sigma->0) = 514.20828577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5054427E+01 (-0.5004984E+00)
number of electron 167.9999889 magnetization
augmentation part 1.9394121 magnetization
Broyden mixing:
rms(total) = 0.72574E+02 rms(broyden)= 0.72574E+02
rms(prec ) = 0.72635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
4.2626 2.9494 1.2211 1.2211 0.9674 0.9595 0.9595 0.8114 0.8114 0.5300
0.5316 0.5316 0.5653 0.4907 0.4907 0.3774 0.3774 0.4199 0.4199 0.3587
0.3587 0.3223 0.3223 0.3191 0.3191 0.2805 0.2602 0.2463 0.2463 0.0268
0.1833 0.2073 0.0736 0.0931 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5175.39524993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.25939384
PAW double counting = 2998683.93212875 -2998270.38041257
entropy T*S EENTRO = -0.01829286
eigenvalues EBANDS = -1734.31145480
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.14716158 eV
energy without entropy = 509.16545444 energy(sigma->0) = 509.15325920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.5481449E+01 (-0.9684227E+00)
number of electron 167.9999887 magnetization
augmentation part 1.6963582 magnetization
Broyden mixing:
rms(total) = 0.73411E+02 rms(broyden)= 0.73411E+02
rms(prec ) = 0.73472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
4.1485 2.9838 1.2501 1.2501 0.9669 0.9338 0.9338 0.8395 0.8395 0.5300
0.5390 0.5390 0.4297 0.4297 0.5592 0.4968 0.4968 0.3773 0.3773 0.4189
0.4189 0.2428 0.2472 0.2472 0.3587 0.3587 0.3209 0.3209 0.2804 0.2609
0.0268 0.2265 0.1832 0.0736 0.0931 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5184.01859703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.06219387
PAW double counting = 2962390.22997198 -2961976.41269555
entropy T*S EENTRO = -0.01183367
eigenvalues EBANDS = -1721.28147781
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.62861094 eV
energy without entropy = 514.64044461 energy(sigma->0) = 514.63255549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4387935E+00 (-0.3247802E+00)
number of electron 167.9999892 magnetization
augmentation part 1.6885610 magnetization
Broyden mixing:
rms(total) = 0.71569E+02 rms(broyden)= 0.71569E+02
rms(prec ) = 0.71633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
4.1887 2.9736 1.2588 1.2588 0.9672 0.9331 0.9331 0.8353 0.8353 0.5300
0.5373 0.5373 0.4142 0.4142 0.5467 0.4976 0.4976 0.3774 0.3774 0.4164
0.4164 0.2609 0.2609 0.2475 0.2475 0.3589 0.3589 0.3204 0.3204 0.0268
0.2804 0.2612 0.2333 0.1832 0.0736 0.0931 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5176.59630668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.40934892
PAW double counting = 3045033.99224763 -3044620.66073257
entropy T*S EENTRO = 0.00001357
eigenvalues EBANDS = -1728.01580261
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.18981740 eV
energy without entropy = 514.18980383 energy(sigma->0) = 514.18981288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6163858E-01 (-0.3877751E-01)
number of electron 167.9999892 magnetization
augmentation part 1.6759391 magnetization
Broyden mixing:
rms(total) = 0.71521E+02 rms(broyden)= 0.71521E+02
rms(prec ) = 0.71585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
4.1952 2.9692 1.2545 1.2545 0.9672 0.9357 0.9357 0.8356 0.8356 0.5300
0.5376 0.5376 0.4123 0.4123 0.5385 0.4989 0.4989 0.3774 0.3774 0.4147
0.4147 0.2417 0.2417 0.2475 0.2475 0.3584 0.3584 0.3204 0.3204 0.2804
0.2611 0.0268 0.2354 0.1832 0.0736 0.0931 0.0099 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5176.49496883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.41640105
PAW double counting = 3045851.06645462 -3045437.73878320
entropy T*S EENTRO = -0.00003580
eigenvalues EBANDS = -1728.18193816
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.12817882 eV
energy without entropy = 514.12821462 energy(sigma->0) = 514.12819075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.1057131E-01 (-0.1900900E-02)
number of electron 167.9999892 magnetization
augmentation part 1.6679161 magnetization
Broyden mixing:
rms(total) = 0.71532E+02 rms(broyden)= 0.71532E+02
rms(prec ) = 0.71595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
4.1870 2.9783 1.2592 1.2592 0.9672 0.9360 0.9360 0.8355 0.8355 0.5300
0.5379 0.5379 0.5352 0.4975 0.4975 0.4130 0.4130 0.3773 0.3773 0.4197
0.4197 0.3589 0.3589 0.3204 0.3204 0.2602 0.2602 0.2474 0.2474 0.2803
0.2611 0.0268 0.2346 0.1832 0.0736 0.0537 0.0537 0.0931 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5176.72542477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.43457129
PAW double counting = 3045331.70112940 -3044918.36713947
entropy T*S EENTRO = 0.00036413
eigenvalues EBANDS = -1727.96579959
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.13875013 eV
energy without entropy = 514.13838600 energy(sigma->0) = 514.13862876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1510714E-02 (-0.3198517E-01)
number of electron 167.9999895 magnetization
augmentation part 1.8031594 magnetization
Broyden mixing:
rms(total) = 0.71084E+02 rms(broyden)= 0.71084E+02
rms(prec ) = 0.71148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
4.2360 3.0407 1.3577 1.3577 0.9680 0.9179 0.9179 0.5300 0.8103 0.8103
0.5456 0.5456 0.6124 0.4228 0.4228 0.3897 0.3897 0.5242 0.5242 0.3744
0.3744 0.3737 0.3737 0.2474 0.2474 0.3921 0.3921 0.3570 0.3570 0.3197
0.3197 0.2804 0.2619 0.0268 0.2263 0.1832 0.0736 0.0107 0.0931 0.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5173.40694351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.21139321
PAW double counting = 3062797.69062724 -3062384.42526480
entropy T*S EENTRO = -0.01537141
eigenvalues EBANDS = -1730.97522903
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.14026085 eV
energy without entropy = 514.15563225 energy(sigma->0) = 514.14538465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4886365E+01 (-0.1904824E+00)
number of electron 167.9999895 magnetization
augmentation part 1.7220084 magnetization
Broyden mixing:
rms(total) = 0.71540E+02 rms(broyden)= 0.71540E+02
rms(prec ) = 0.71608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
4.2308 2.9895 1.4957 1.4957 0.9693 0.9192 0.9192 0.8325 0.8325 0.5300
0.6121 0.6121 0.6137 0.5625 0.5625 0.4924 0.4924 0.4541 0.4541 0.3513
0.3513 0.3776 0.3776 0.4135 0.4135 0.2475 0.2475 0.3557 0.3557 0.3209
0.3209 0.3310 0.0268 0.2803 0.2621 0.0736 0.1832 0.2082 0.0107 0.0609
0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5174.70404114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.03814668
PAW double counting = 3021697.28595719 -3021283.86655982
entropy T*S EENTRO = -0.00713550
eigenvalues EBANDS = -1735.55352072
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.25389583 eV
energy without entropy = 509.26103134 energy(sigma->0) = 509.25627434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9188881E+01 (-0.5967629E+00)
number of electron 167.9999897 magnetization
augmentation part 1.9678388 magnetization
Broyden mixing:
rms(total) = 0.73282E+02 rms(broyden)= 0.73282E+02
rms(prec ) = 0.73360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
4.2379 3.0051 1.5334 1.5334 0.9707 0.9358 0.9358 0.8708 0.8708 0.7327
0.7327 0.5300 0.5529 0.5529 0.4668 0.4668 0.5522 0.5152 0.5152 0.3422
0.3422 0.3774 0.3774 0.4329 0.4329 0.2475 0.2475 0.3592 0.3592 0.3186
0.3186 0.3128 0.3128 0.0268 0.2803 0.2620 0.0736 0.2177 0.1832 0.0107
0.0608 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5166.81583462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.83357027
PAW double counting = 2935443.94443076 -2935030.59972811
entropy T*S EENTRO = -0.03388371
eigenvalues EBANDS = -1753.32458876
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 500.06501497 eV
energy without entropy = 500.09889868 energy(sigma->0) = 500.07630954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.2262999E+01 (-0.9205160E+00)
number of electron 167.9999902 magnetization
augmentation part 2.2217662 magnetization
Broyden mixing:
rms(total) = 0.74035E+02 rms(broyden)= 0.74035E+02
rms(prec ) = 0.74111E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
4.2442 3.0144 1.5334 1.5334 0.9708 0.9364 0.9364 0.8715 0.8715 0.7421
0.7421 0.5300 0.5522 0.5522 0.4629 0.4629 0.5573 0.5157 0.5157 0.3418
0.3418 0.3774 0.3774 0.4302 0.4302 0.2475 0.2475 0.3584 0.3584 0.3187
0.3187 0.3035 0.3035 0.0268 0.2803 0.2619 0.0736 0.2190 0.1832 0.0107
0.0570 0.0607 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5152.37464813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.19295916
PAW double counting = 2902921.79559453 -2902508.43362982
entropy T*S EENTRO = -0.03035712
eigenvalues EBANDS = -1764.88295419
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 502.32801358 eV
energy without entropy = 502.35837070 energy(sigma->0) = 502.33813262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1639444E+02 (-0.1835870E+03)
number of electron 167.9999908 magnetization
augmentation part 2.1192508 magnetization
Broyden mixing:
rms(total) = 0.73575E+02 rms(broyden)= 0.73575E+02
rms(prec ) = 0.73638E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6169
4.2461 2.9653 1.5248 1.5248 0.9714 0.7750 0.7750 0.9502 0.9502 0.8604
0.8604 0.5300 0.5541 0.5541 0.5405 0.5405 0.4541 0.4541 0.3406 0.3406
0.3774 0.3774 0.3262 0.3262 0.2475 0.2475 0.4299 0.4299 0.4285 0.3684
0.3684 0.3310 0.3310 0.3177 0.3177 0.0268 0.2802 0.2620 0.0736 0.2164
0.1832 0.0107 0.0608 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5158.72538499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.26274165
PAW double counting = 2917238.15896335 -2916824.86323566
entropy T*S EENTRO = -0.02007208
eigenvalues EBANDS = -1742.15161092
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.72245048 eV
energy without entropy = 518.74252256 energy(sigma->0) = 518.72914117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1172841E+01 (-0.1344465E+01)
number of electron 167.9999911 magnetization
augmentation part 2.1159316 magnetization
Broyden mixing:
rms(total) = 0.73064E+02 rms(broyden)= 0.73064E+02
rms(prec ) = 0.73125E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
3.0422 2.0688 1.5573 1.5573 1.1164 1.1164 0.4883 0.9120 0.9120 0.3853
0.3853 0.5190 0.5190 0.6958 0.2770 0.2770 0.5307 0.5307 0.5454 0.5454
0.3855 0.3855 0.4355 0.4355 0.0720 0.0269 0.4245 0.4245 0.3386 0.3386
0.3770 0.3770 0.0107 0.0596 0.0927 0.1520 0.2235 0.2235 0.2855 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5156.25765876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.81714474
PAW double counting = 2918177.03907227 -2917763.70211318
entropy T*S EENTRO = 0.00434516
eigenvalues EBANDS = -1743.06654757
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.89529180 eV
energy without entropy = 519.89094664 energy(sigma->0) = 519.89384342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) :-0.1553398E+03 (-0.2230455E+04)
number of electron 167.9999877 magnetization
augmentation part -0.0638784 magnetization
Broyden mixing:
rms(total) = 0.92206E+02 rms(broyden)= 0.92206E+02
rms(prec ) = 0.92450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
3.0606 2.0112 1.5414 1.5414 1.1246 1.1246 0.9175 0.9175 0.4056 0.4015
0.4015 0.5185 0.5185 0.7011 0.2807 0.2807 0.5315 0.5315 0.5398 0.5398
0.3863 0.3863 0.4360 0.4360 0.0706 0.0174 0.0174 0.4293 0.4293 0.3400
0.3400 0.3776 0.3776 0.0107 0.0580 0.0935 0.1495 0.2224 0.2224 0.2854
0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5445.53460699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.80287291
PAW double counting = 2765714.59875971 -2765297.72807152
entropy T*S EENTRO = -0.04346636
eigenvalues EBANDS = -1652.60106127
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.55547563 eV
energy without entropy = 364.59894199 energy(sigma->0) = 364.56996442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.2214152E+04 (-0.1911061E+04)
number of electron 167.9999982 magnetization
augmentation part -1.1455385 magnetization
Broyden mixing:
rms(total) = 0.73907E+02 rms(broyden)= 0.73879E+02
rms(prec ) = 0.74418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5534
3.0563 2.0140 1.5383 1.5383 1.1289 1.1289 0.9318 0.9318 0.4110 0.3768
0.3768 0.5021 0.5021 0.7059 0.5425 0.5425 0.2778 0.2778 0.5322 0.5322
0.4382 0.4382 0.3837 0.3837 0.4342 0.4342 0.3377 0.3377 0.3758 0.3758
0.0702 0.0264 0.0292 0.0292 0.0105 0.0580 0.0934 0.1550 0.2213 0.2213
0.2905 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5442.85590752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.74579565
PAW double counting = 2765260.29487648 -2764844.48506765
entropy T*S EENTRO = 0.00475699
eigenvalues EBANDS = -3868.36251534
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1849.59701226 eV
energy without entropy = -1849.60176925 energy(sigma->0) = -1849.59859792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2236402E+04 (-0.1126923E+04)
number of electron 167.9999884 magnetization
augmentation part -0.6706390 magnetization
Broyden mixing:
rms(total) = 0.85550E+02 rms(broyden)= 0.85534E+02
rms(prec ) = 0.85883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5425
3.0668 2.0196 1.5378 1.5378 1.1305 1.1305 0.9315 0.9315 0.4133 0.3797
0.3797 0.4877 0.4877 0.7055 0.5390 0.5390 0.2685 0.2685 0.5337 0.5337
0.3972 0.3972 0.4417 0.4417 0.0706 0.0291 0.0567 0.0567 0.4317 0.4317
0.3383 0.3383 0.3727 0.3727 0.0105 0.0248 0.0580 0.0930 0.1548 0.2289
0.2289 0.2804 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5442.13566443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.69704780
PAW double counting = 2681310.22058209 -2680894.18411015
entropy T*S EENTRO = -0.01769905
eigenvalues EBANDS = -1635.83605755
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 386.80514786 eV
energy without entropy = 386.82284691 energy(sigma->0) = 386.81104754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.1285500E+02 (-0.6846130E+03)
number of electron 167.9999877 magnetization
augmentation part -0.4902230 magnetization
Broyden mixing:
rms(total) = 0.89901E+02 rms(broyden)= 0.89901E+02
rms(prec ) = 0.90209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5325
2.9750 2.0125 1.5382 1.5382 1.1272 1.1272 0.9275 0.9275 0.4172 0.3758
0.3758 0.4989 0.4989 0.6946 0.5387 0.5387 0.5443 0.5443 0.2738 0.2738
0.4390 0.4390 0.3970 0.3970 0.4299 0.4299 0.3433 0.3433 0.3717 0.3717
0.0694 0.0640 0.0292 0.1166 0.1166 0.0105 0.0254 0.0587 0.0924 0.1571
0.2292 0.2292 0.2771 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5438.98407582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.64233836
PAW double counting = 2679504.37856709 -2679088.03870484
entropy T*S EENTRO = 0.01022339
eigenvalues EBANDS = -1620.40924703
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.66015029 eV
energy without entropy = 399.64992691 energy(sigma->0) = 399.65674250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1060212E+03 (-0.8413361E+02)
number of electron 167.9999785 magnetization
augmentation part -1.4358350 magnetization
Broyden mixing:
rms(total) = 0.92124E+02 rms(broyden)= 0.92102E+02
rms(prec ) = 0.92460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4751
2.2825 1.4771 1.4771 1.3953 0.8623 0.8623 0.5832 0.5832 0.7954 0.7954
0.6069 0.6069 0.5376 0.5376 0.3706 0.3706 0.4834 0.3835 0.3835 0.4401
0.2168 0.2168 0.3688 0.3187 0.3187 0.2953 0.2693 0.2693 0.0813 0.0813
0.0774 0.0657 0.1319 0.1319 0.1107 0.1107 0.0625 0.0309 0.0022 0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5436.65732027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.81100490
PAW double counting = 2679414.36566873 -2678997.98009768
entropy T*S EENTRO = -0.02222171
eigenvalues EBANDS = -1727.93916293
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.63892018 eV
energy without entropy = 293.66114189 energy(sigma->0) = 293.64632742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.2951981E+02 (-0.8708621E+03)
number of electron 167.9999898 magnetization
augmentation part -2.4043683 magnetization
Broyden mixing:
rms(total) = 0.34531E+02 rms(broyden)= 0.34491E+02
rms(prec ) = 0.34816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4747
2.2816 1.4685 1.4685 1.4303 0.8866 0.8866 0.7618 0.7618 0.5842 0.5842
0.6219 0.6219 0.5169 0.5169 0.3679 0.3679 0.4816 0.4816 0.4271 0.3601
0.3601 0.2189 0.2189 0.3152 0.3152 0.3093 0.3093 0.3113 0.3113 0.1610
0.1610 0.0778 0.0778 0.0747 0.0656 0.0972 0.0972 0.0632 0.0292 0.0001
0.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -6039.43899972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.76473430
PAW double counting = 4776907.99332785 -4776506.15070131
entropy T*S EENTRO = -0.00561423
eigenvalues EBANDS = -1100.06506965
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.15872639 eV
energy without entropy = 323.16434062 energy(sigma->0) = 323.16059780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5744275E+04 (-0.5460750E+04)
number of electron 167.9999611 magnetization
augmentation part -3.2737496 magnetization
Broyden mixing:
rms(total) = 0.45653E+02 rms(broyden)= 0.45611E+02
rms(prec ) = 0.46140E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4666
2.2822 1.4955 1.4955 1.4318 0.8714 0.8714 0.5797 0.5797 0.7465 0.7465
0.6014 0.6014 0.5123 0.5123 0.3678 0.3678 0.4664 0.4664 0.3931 0.3931
0.4269 0.3301 0.3301 0.2181 0.2181 0.3062 0.3062 0.2979 0.2979 0.1553
0.1553 0.0728 0.0728 0.0697 0.0697 0.1772 0.1099 0.1099 0.0518 0.0266
0.0102 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5999.38912394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.72751174
PAW double counting = 4605567.66970217 -4605166.26843954
entropy T*S EENTRO = 0.00857987
eigenvalues EBANDS = -6877.92547979
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5421.11620035 eV
energy without entropy = -5421.12478022 energy(sigma->0) = -5421.11906031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.5723800E+04 (-0.8704598E+03)
number of electron 167.9999736 magnetization
augmentation part -2.8610581 magnetization
Broyden mixing:
rms(total) = 0.46248E+02 rms(broyden)= 0.46210E+02
rms(prec ) = 0.46554E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4638
2.2852 1.5071 1.5071 1.4210 0.8618 0.8618 0.6015 0.6015 0.7375 0.7375
0.6146 0.6146 0.5169 0.5169 0.3856 0.3856 0.4722 0.4722 0.4096 0.4096
0.4233 0.3360 0.3360 0.2257 0.2257 0.3180 0.3180 0.2905 0.2905 0.0793
0.0646 0.0802 0.0802 0.1645 0.1645 0.1701 0.0001 0.0103 0.0306 0.0524
0.1467 0.1082 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -6006.95419928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.39399869
PAW double counting = 4534364.42381406 -4533963.27107074
entropy T*S EENTRO = -0.02218602
eigenvalues EBANDS = -1150.94725989
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.68414597 eV
energy without entropy = 302.70633199 energy(sigma->0) = 302.69154131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1440645E+03 (-0.1058500E+03)
number of electron 167.9999871 magnetization
augmentation part -2.5872870 magnetization
Broyden mixing:
rms(total) = 0.47367E+02 rms(broyden)= 0.47364E+02
rms(prec ) = 0.47659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4565
2.3145 1.5120 1.5120 1.4463 0.8611 0.8611 0.5878 0.5878 0.7654 0.7654
0.5579 0.5579 0.5181 0.5181 0.3859 0.3859 0.1867 0.4696 0.4696 0.4052
0.4052 0.4225 0.3379 0.3379 0.2175 0.2175 0.3200 0.3200 0.2847 0.2847
0.0878 0.0944 0.0944 0.0572 0.1901 0.1901 0.1178 0.1178 0.0003 0.0103
0.0334 0.0518 0.1128 0.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -6038.03327478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20938520
PAW double counting = 4441354.69525932 -4440954.13310915
entropy T*S EENTRO = -0.02193909
eigenvalues EBANDS = -1260.15777088
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 158.61959977 eV
energy without entropy = 158.64153885 energy(sigma->0) = 158.62691279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1228086E+03 (-0.9988855E+02)
number of electron 167.9999882 magnetization
augmentation part -2.4970628 magnetization
Broyden mixing:
rms(total) = 0.47368E+02 rms(broyden)= 0.47367E+02
rms(prec ) = 0.47632E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4045
2.2894 1.3294 1.3294 1.1254 0.6618 0.6618 0.5042 0.5042 0.4639 0.4639
0.5558 0.5393 0.5393 0.2631 0.2201 0.2201 0.2621 0.2621 0.3668 0.3668
0.3583 0.3583 0.3577 0.3577 0.2652 0.2652 0.3127 0.1145 0.1145 0.1750
0.0494 0.0432 0.0432 0.1505 0.0871 0.0871 0.0632 0.0396 0.0107 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -6016.67467716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.89364441
PAW double counting = 4471331.35545945 -4470930.48191736
entropy T*S EENTRO = -0.00816743
eigenvalues EBANDS = -1157.71719486
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.42819619 eV
energy without entropy = 281.43636363 energy(sigma->0) = 281.43091867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.2157039E+03 (-0.2773192E+02)
number of electron 168.0000353 magnetization
augmentation part -1.1115807 magnetization
Broyden mixing:
rms(total) = 0.36453E+02 rms(broyden)= 0.36453E+02
rms(prec ) = 0.36610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4152
2.2953 1.4620 1.4620 1.1689 0.8158 0.6829 0.6829 0.3750 0.4618 0.4618
0.4546 0.4546 0.5057 0.5057 0.3670 0.3670 0.3768 0.3768 0.2722 0.2722
0.3633 0.3633 0.3542 0.3025 0.2428 0.2428 0.1620 0.1620 0.1321 0.1321
0.1621 0.1621 0.0570 0.0570 0.0853 0.0853 0.0633 0.0430 0.0189 0.0101
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5773.40429746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.75940124
PAW double counting = 4361188.12945790 -4360786.06576977
entropy T*S EENTRO = 0.03150299
eigenvalues EBANDS = -1169.37926424
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 497.13207982 eV
energy without entropy = 497.10057683 energy(sigma->0) = 497.12157882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.2240107E+02 (-0.1307382E+02)
number of electron 168.0000126 magnetization
augmentation part -1.4208025 magnetization
Broyden mixing:
rms(total) = 0.31481E+02 rms(broyden)= 0.31481E+02
rms(prec ) = 0.31611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4209
2.3094 1.4737 1.4737 1.1762 0.7169 0.7169 0.4512 0.4552 0.4552 0.6260
0.4686 0.4686 0.4772 0.4772 0.4783 0.4783 0.4356 0.3682 0.3682 0.3786
0.3786 0.2934 0.2934 0.1809 0.3524 0.2571 0.2571 0.3059 0.1106 0.1106
0.0999 0.0740 0.0740 0.0330 0.0832 0.0832 0.0616 0.0389 0.0105 0.0001
0.1646 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5853.04966564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.54027638
PAW double counting = 4232907.00423783 -4232504.86825003
entropy T*S EENTRO = 0.01574482
eigenvalues EBANDS = -1115.97238043
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.73101208 eV
energy without entropy = 474.71526726 energy(sigma->0) = 474.72576381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.6987624E+01 (-0.5586070E+01)
number of electron 168.0000779 magnetization
augmentation part -1.7885453 magnetization
Broyden mixing:
rms(total) = 0.45858E+02 rms(broyden)= 0.45858E+02
rms(prec ) = 0.45960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4348
2.3069 1.5531 1.5531 1.1741 0.8645 0.8645 0.7929 0.4986 0.4986 0.2775
0.2775 0.4765 0.4765 0.5254 0.5254 0.5260 0.5260 0.1591 0.3874 0.3874
0.3545 0.3545 0.2427 0.2427 0.2650 0.2650 0.3538 0.3301 0.3301 0.3105
0.1258 0.1258 0.1613 0.1613 0.0589 0.0589 0.0883 0.0883 0.0572 0.0409
0.0178 0.0101 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5839.35795628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.34291904
PAW double counting = 3861926.80931727 -3861524.87782110
entropy T*S EENTRO = -0.05755824
eigenvalues EBANDS = -1123.20131357
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 481.71863627 eV
energy without entropy = 481.77619451 energy(sigma->0) = 481.73782235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2652328E+02 (-0.2963685E+01)
number of electron 168.0000586 magnetization
augmentation part -2.3893024 magnetization
Broyden mixing:
rms(total) = 0.50923E+02 rms(broyden)= 0.50923E+02
rms(prec ) = 0.51070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4430
2.3271 1.5557 1.5557 1.1736 0.9321 0.9321 0.9708 0.5166 0.5166 0.3139
0.3139 0.4970 0.4970 0.5369 0.5369 0.5477 0.5477 0.4130 0.4130 0.1518
0.3544 0.3544 0.3392 0.3392 0.3432 0.3432 0.3032 0.2444 0.2444 0.2067
0.2067 0.1171 0.1171 0.0580 0.0580 0.1488 0.1488 0.0934 0.0934 0.0170
0.0453 0.0555 0.0102 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5874.74235740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.88498576
PAW double counting = 3661629.52905406 -3661227.47326932
entropy T*S EENTRO = -0.03632935
eigenvalues EBANDS = -1117.02777693
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 455.19535597 eV
energy without entropy = 455.23168532 energy(sigma->0) = 455.20746576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.6088644E+01 (-0.1222993E+01)
number of electron 167.9999968 magnetization
augmentation part -1.9907200 magnetization
Broyden mixing:
rms(total) = 0.53926E+02 rms(broyden)= 0.53926E+02
rms(prec ) = 0.54024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4612
2.3279 1.7321 1.7321 0.8666 0.8666 0.8387 0.8387 0.6466 0.6466 0.5649
0.5649 0.3005 0.5583 0.5583 0.4584 0.4584 0.2224 0.2224 0.3859 0.3859
0.3587 0.3587 0.2806 0.2806 0.2812 0.2812 0.2928 0.2704 0.1556 0.1117
0.1117 0.0696 0.0696 0.0516 0.0944 0.0944 0.0768 0.0156 0.0120 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5862.27945714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.84429914
PAW double counting = 3649550.48189588 -3649148.29363116
entropy T*S EENTRO = -0.00972053
eigenvalues EBANDS = -1123.52043503
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.28400031 eV
energy without entropy = 461.29372084 energy(sigma->0) = 461.28724049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1797275E+03 (-0.3452117E+02)
number of electron 168.0002263 magnetization
augmentation part -2.0831610 magnetization
Broyden mixing:
rms(total) = 0.28890E+02 rms(broyden)= 0.28889E+02
rms(prec ) = 0.29341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4649
2.3073 1.7537 1.7537 0.9274 0.9274 0.8963 0.8963 0.6249 0.6249 0.6400
0.6400 0.2935 0.4205 0.4205 0.4238 0.4238 0.4646 0.4646 0.1875 0.1875
0.3218 0.3218 0.3739 0.3739 0.3459 0.3459 0.2573 0.2079 0.2079 0.1974
0.1974 0.0862 0.0862 0.0576 0.1298 0.1298 0.0598 0.0342 0.0342 0.0033
0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5997.22112775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.76115827
PAW double counting = 4173702.96353188 -4173299.36825464
entropy T*S EENTRO = -0.02120307
eigenvalues EBANDS = -1177.61863596
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.55651788 eV
energy without entropy = 281.57772095 energy(sigma->0) = 281.56358557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.6141326E+02 (-0.2382764E+02)
number of electron 168.0013819 magnetization
augmentation part -0.3846008 magnetization
Broyden mixing:
rms(total) = 0.23369E+02 rms(broyden)= 0.23368E+02
rms(prec ) = 0.23706E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4714
2.3110 1.7635 1.7635 0.9950 0.9950 0.8925 0.6872 0.6872 0.7441 0.7441
0.6172 0.6172 0.2895 0.4800 0.4800 0.4087 0.4087 0.2136 0.2136 0.4532
0.4532 0.2642 0.2642 0.3590 0.3590 0.3155 0.3155 0.2621 0.2621 0.2335
0.1672 0.1672 0.0593 0.0818 0.0818 0.1541 0.0773 0.0773 0.0063 0.0113
0.0232 0.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5900.13097895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.45108624
PAW double counting = 4474604.25502776 -4474202.05017861
entropy T*S EENTRO = -0.01926805
eigenvalues EBANDS = -1204.59696299
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.96977454 eV
energy without entropy = 342.98904259 energy(sigma->0) = 342.97619723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.3589279E+02 (-0.1088850E+02)
number of electron 168.0000917 magnetization
augmentation part -0.9845338 magnetization
Broyden mixing:
rms(total) = 0.21248E+02 rms(broyden)= 0.21248E+02
rms(prec ) = 0.21669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4917
2.3046 2.1544 1.4117 1.2524 1.2524 1.1976 0.7104 0.7104 0.6050 0.6050
0.6595 0.6595 0.2814 0.4363 0.4363 0.2156 0.2156 0.4718 0.4718 0.4663
0.4663 0.3085 0.3085 0.3745 0.3745 0.3717 0.3717 0.3302 0.2654 0.2654
0.2371 0.1769 0.1769 0.0585 0.0715 0.0715 0.0048 0.0327 0.0327 0.0116
0.0622 0.1270 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5978.81620306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.27441234
PAW double counting = 4643568.87190216 -4643168.36006275
entropy T*S EENTRO = -0.02106219
eigenvalues EBANDS = -1163.93305172
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.07698393 eV
energy without entropy = 307.09804612 energy(sigma->0) = 307.08400466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.6171271E+05 (-0.5853571E+05)
number of electron 166.9940346 magnetization
augmentation part -1.0837589 magnetization
Broyden mixing:
rms(total) = 0.32160E+02 rms(broyden)= 0.32081E+02
rms(prec ) = 0.32801E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4798
2.3192 2.0654 1.4042 1.1816 1.1816 1.1441 0.7104 0.7104 0.7074 0.7074
0.6057 0.6057 0.2873 0.2284 0.2284 0.4304 0.4304 0.4608 0.4608 0.4683
0.4683 0.3556 0.3556 0.3445 0.3445 0.3717 0.3717 0.3594 0.2556 0.2556
0.1884 0.1884 0.2132 0.0587 0.0677 0.0677 0.1305 0.1305 0.0827 0.0827
0.0155 0.0084 0.0119 0.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -6041.89953817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69903289
PAW double counting = 4562614.71552753 -4562217.88281165
entropy T*S EENTRO = 0.00943981
eigenvalues EBANDS = -62814.33769683
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61405.63499727 eV
energy without entropy = -61405.64443708 energy(sigma->0) = -61405.63814387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.6145017E+05 (-0.1073834E+04)
number of electron 171.1078400 magnetization
augmentation part -0.6846473 magnetization
Broyden mixing:
rms(total) = 0.26393E+02 rms(broyden)= 0.26333E+02
rms(prec ) = 0.26907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4646
2.3328 2.0925 1.1345 1.1345 1.0488 1.0488 0.7572 0.7572 0.5022 0.5022
0.5251 0.5251 0.5428 0.5428 0.2646 0.4656 0.4656 0.2166 0.2166 0.3677
0.3677 0.2408 0.2408 0.3182 0.3182 0.2828 0.2828 0.1205 0.1205 0.1799
0.1799 0.1315 0.1315 0.0702 0.0524 0.0324 0.0359 0.0142 0.0142 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5974.28280966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.61736892
PAW double counting = 4583209.18838694 -4582812.19374654
entropy T*S EENTRO = -0.01371546
eigenvalues EBANDS = -1430.84460072
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.53193262 eV
energy without entropy = 44.54564808 energy(sigma->0) = 44.53650444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1096294E+02 (-0.2069024E+03)
number of electron 173.8036769 magnetization
augmentation part -2.4230641 magnetization
Broyden mixing:
rms(total) = 0.22283E+02 rms(broyden)= 0.22191E+02
rms(prec ) = 0.23047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4599
2.3570 2.1178 1.1676 1.1676 1.0718 1.0718 0.7172 0.7172 0.5015 0.5015
0.5248 0.5248 0.2612 0.5354 0.5354 0.5375 0.5375 0.1872 0.1872 0.3596
0.3596 0.3219 0.3219 0.2457 0.2457 0.2569 0.2569 0.0725 0.1271 0.1271
0.1734 0.1734 0.1299 0.1299 0.0312 0.0312 0.0087 0.0065 0.0356 0.0607
0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5937.34282688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.30503255
PAW double counting = 4616344.43636430 -4615947.52456393
entropy T*S EENTRO = -0.00525325
eigenvalues EBANDS = -1478.36081423
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.56898770 eV
energy without entropy = 33.57424096 energy(sigma->0) = 33.57073879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.2472011E+03 (-0.1152698E+04)
number of electron 172.1670571 magnetization
augmentation part -1.9230147 magnetization
Broyden mixing:
rms(total) = 0.21030E+02 rms(broyden)= 0.20971E+02
rms(prec ) = 0.21599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4694
2.4545 2.2063 1.2473 1.2473 1.0961 1.0961 0.7815 0.6804 0.6804 0.5031
0.5031 0.5245 0.5245 0.2621 0.5227 0.5227 0.4893 0.1817 0.1817 0.3636
0.3636 0.3005 0.3005 0.3267 0.3267 0.3055 0.2243 0.2243 0.0721 0.1101
0.1101 0.1901 0.1632 0.1632 0.1513 0.1513 0.0279 0.0279 0.0572 0.0357
0.0085 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5944.42374580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.84371048
PAW double counting = 4656838.85032593 -4656442.65430115
entropy T*S EENTRO = -0.02503588
eigenvalues EBANDS = -1233.88190200
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.77010072 eV
energy without entropy = 280.79513660 energy(sigma->0) = 280.77844602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3812616E+02 (-0.4471092E+02)
number of electron 171.4756371 magnetization
augmentation part -1.4209586 magnetization
Broyden mixing:
rms(total) = 0.22456E+02 rms(broyden)= 0.22454E+02
rms(prec ) = 0.23042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4708
2.4417 2.2339 1.3113 1.0757 1.0757 1.1069 0.9314 0.6965 0.6965 0.5658
0.5658 0.4906 0.4906 0.5356 0.5356 0.2532 0.4771 0.3455 0.3455 0.3942
0.3942 0.3648 0.3648 0.1472 0.2834 0.2834 0.2314 0.2314 0.0674 0.0697
0.0697 0.1082 0.1082 0.1453 0.1453 0.1680 0.1680 0.1801 0.0204 0.0069
0.0688 0.0126 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5946.64536844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.56746365
PAW double counting = 4697212.72600129 -4696817.19414302
entropy T*S EENTRO = -0.01936838
eigenvalues EBANDS = -1262.85168954
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 242.64394470 eV
energy without entropy = 242.66331308 energy(sigma->0) = 242.65040083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.4038922E+02 (-0.7610778E+01)
number of electron 169.5794437 magnetization
augmentation part -1.5334615 magnetization
Broyden mixing:
rms(total) = 0.23032E+02 rms(broyden)= 0.23031E+02
rms(prec ) = 0.23752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4776
2.4397 2.2534 1.3904 1.0973 1.0973 0.9633 0.9633 0.8489 0.8489 0.6296
0.6296 0.4925 0.4925 0.2618 0.4950 0.4950 0.4707 0.3475 0.3475 0.3863
0.3863 0.3791 0.3791 0.1723 0.1723 0.2874 0.2874 0.2284 0.2284 0.2585
0.2585 0.0759 0.0966 0.0966 0.1598 0.1598 0.1365 0.1365 0.0290 0.0290
0.0085 0.0079 0.0558 0.0359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5990.10721249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73504146
PAW double counting = 4700198.63141147 -4699803.15359200
entropy T*S EENTRO = -0.02099079
eigenvalues EBANDS = -1260.89098424
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.25472256 eV
energy without entropy = 202.27571335 energy(sigma->0) = 202.26171949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1364
total energy-change (2. order) :-0.4666595E+02 (-0.6968609E+01)
number of electron 168.5075492 magnetization
augmentation part -1.6293013 magnetization
Broyden mixing:
rms(total) = 0.23810E+02 rms(broyden)= 0.23810E+02
rms(prec ) = 0.24549E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
2.3912 2.1133 2.1133 1.3869 1.0758 1.0758 1.0769 0.6206 0.6206 0.5837
0.5837 0.5512 0.5512 0.2866 0.2866 0.4172 0.4172 0.3777 0.3777 0.3246
0.3246 0.2395 0.2395 0.3314 0.3227 0.2714 0.1775 0.1775 0.0602 0.1622
0.1622 0.0353 0.0353 0.0995 0.0995 0.0747 0.0747 0.0254 0.0009 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -6039.46157136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86458422
PAW double counting = 4722131.06050786 -4721736.00889373
entropy T*S EENTRO = -0.01637644
eigenvalues EBANDS = -1256.91052679
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.58877291 eV
energy without entropy = 155.60514935 energy(sigma->0) = 155.59423172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.6670809E+07 (-0.1450444E+07)
number of electron 168.3065456 magnetization
augmentation part -1.5302363 magnetization
Broyden mixing:
rms(total) = 0.81266E+02 rms(broyden)= 0.81265E+02
rms(prec ) = 0.81367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4954
2.3754 2.1375 2.1375 1.3165 1.1117 1.1117 1.0650 0.6378 0.6378 0.5756
0.5756 0.6018 0.2703 0.2703 0.4208 0.4208 0.5033 0.3760 0.3760 0.3283
0.3283 0.2510 0.2510 0.3288 0.3288 0.2887 0.1821 0.1821 0.1593 0.1593
0.0574 0.1127 0.1127 0.0493 0.0493 0.1015 0.0275 0.0592 0.0289 0.0006
0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5949.09367170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.09933634
PAW double counting = 4837008.77925445 -4836609.09931639
entropy T*S EENTRO = -0.05853219
eigenvalues EBANDS = -6672153.92609319
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6670653.23797352 eV
energy without entropy = -6670653.17944133 energy(sigma->0) = -6670653.21846279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.6670909E+07 (-0.7787452E+03)
number of electron 169.5988028 magnetization
augmentation part -0.9136595 magnetization
Broyden mixing:
rms(total) = 0.22277E+02 rms(broyden)= 0.22275E+02
rms(prec ) = 0.22683E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4932
2.3488 2.1325 2.1325 1.3711 1.1169 1.1169 1.0624 0.6215 0.6215 0.2812
0.2812 0.6059 0.5388 0.5388 0.4065 0.4065 0.5087 0.4504 0.4504 0.4012
0.4012 0.3070 0.3070 0.3058 0.2807 0.2156 0.2156 0.2144 0.2144 0.1525
0.1469 0.1324 0.1324 0.0599 0.0507 0.0507 0.0158 0.0115 0.0005 0.0401
0.0401 0.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5942.54199754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.27030929
PAW double counting = 4847184.44201175 -4846788.68723286
entropy T*S EENTRO = -0.04905526
eigenvalues EBANDS = -1247.07789367
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 255.41719087 eV
energy without entropy = 255.46624613 energy(sigma->0) = 255.43354262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.3157625E+02 (-0.3459171E+02)
number of electron 170.0895345 magnetization
augmentation part -1.3085829 magnetization
Broyden mixing:
rms(total) = 0.23899E+02 rms(broyden)= 0.23899E+02
rms(prec ) = 0.24398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5081
2.3534 2.1677 2.1677 1.6054 1.1204 1.1204 1.0696 0.6198 0.6198 0.6984
0.6984 0.2817 0.2817 0.5182 0.5182 0.4241 0.4241 0.5186 0.4365 0.4365
0.4063 0.4063 0.3031 0.3031 0.2749 0.2749 0.2998 0.2647 0.1730 0.1730
0.0593 0.0516 0.0516 0.1644 0.1431 0.1200 0.1200 0.0186 0.0004 0.0061
0.0292 0.0692 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5959.71268079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.18731980
PAW double counting = 4689790.80387119 -4689394.86933778
entropy T*S EENTRO = 0.03117735
eigenvalues EBANDS = -1264.66045840
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.84094052 eV
energy without entropy = 223.80976317 energy(sigma->0) = 223.83054807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) :-0.3099590E+02 (-0.9285296E+01)
number of electron 168.7007473 magnetization
augmentation part -1.5159635 magnetization
Broyden mixing:
rms(total) = 0.25039E+02 rms(broyden)= 0.25039E+02
rms(prec ) = 0.25540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5184
2.3031 2.3031 2.0776 1.8556 1.1273 1.1273 1.0683 0.7717 0.7717 0.6420
0.6420 0.2627 0.2627 0.5423 0.5423 0.4192 0.4192 0.5029 0.5029 0.4526
0.4278 0.4278 0.3588 0.3588 0.3274 0.3274 0.2993 0.2170 0.2170 0.1870
0.1870 0.1638 0.0579 0.1373 0.1068 0.1068 0.0806 0.0806 0.0435 0.0435
0.0293 0.0193 0.0005 0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5983.88410921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.10493018
PAW double counting = 4591102.49902612 -4590706.86221996
entropy T*S EENTRO = -0.02265578
eigenvalues EBANDS = -1274.05097899
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 192.84504152 eV
energy without entropy = 192.86769729 energy(sigma->0) = 192.85259344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4506337E+01 (-0.1937589E+02)
number of electron 168.1128399 magnetization
augmentation part -1.5400302 magnetization
Broyden mixing:
rms(total) = 0.26280E+02 rms(broyden)= 0.26280E+02
rms(prec ) = 0.26747E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
2.2896 2.2896 2.2117 1.8488 0.9745 0.9745 1.0197 1.0114 1.0114 0.5330
0.5330 0.5564 0.5564 0.5455 0.4055 0.4055 0.4278 0.4278 0.1719 0.1719
0.4151 0.2831 0.2831 0.3612 0.3184 0.3184 0.1738 0.1738 0.2056 0.0533
0.0661 0.0661 0.1520 0.1126 0.1126 0.0761 0.0201 0.0201 0.0005 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -6000.70236333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.22124895
PAW double counting = 4527196.92565507 -4526801.17236351
entropy T*S EENTRO = -0.00005695
eigenvalues EBANDS = -1259.99446451
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 188.33870488 eV
energy without entropy = 188.33876183 energy(sigma->0) = 188.33872386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1700309E+03 (-0.2909225E+02)
number of electron 171.8774075 magnetization
augmentation part -1.1176830 magnetization
Broyden mixing:
rms(total) = 0.39084E+02 rms(broyden)= 0.39084E+02
rms(prec ) = 0.39294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5568
2.3292 2.3292 2.2113 1.8874 1.4655 1.0679 1.0679 1.0282 0.8337 0.8337
0.5495 0.5495 0.5381 0.5381 0.4551 0.4551 0.4354 0.4354 0.3780 0.3780
0.3228 0.3228 0.2916 0.2916 0.1578 0.1446 0.1738 0.1738 0.2475 0.2229
0.0540 0.0618 0.0618 0.1650 0.1230 0.1230 0.0774 0.0213 0.0213 0.0007
0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5809.90136879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.35386277
PAW double counting = 3994334.34421640 -3993938.11349800
entropy T*S EENTRO = 0.01929323
eigenvalues EBANDS = -1267.39397980
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.36957495 eV
energy without entropy = 358.35028172 energy(sigma->0) = 358.36314387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.5486938E+02 (-0.1456561E+02)
number of electron 174.2201093 magnetization
augmentation part -0.6614200 magnetization
Broyden mixing:
rms(total) = 0.40112E+02 rms(broyden)= 0.40112E+02
rms(prec ) = 0.40278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5651
2.4390 2.4390 2.2412 1.8240 1.5880 1.1018 1.1018 0.9056 0.9056 0.9114
0.6695 0.6695 0.5575 0.5575 0.4369 0.4369 0.1620 0.4450 0.4450 0.3919
0.3919 0.3099 0.3099 0.2856 0.2856 0.3012 0.1737 0.1737 0.2519 0.2310
0.0841 0.1596 0.1241 0.1241 0.0536 0.0609 0.0609 0.0768 0.0209 0.0209
0.0027 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5814.73924117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.37961784
PAW double counting = 3874148.30115817 -3873753.80908202
entropy T*S EENTRO = 0.02165488
eigenvalues EBANDS = -1214.97619884
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.23895801 eV
energy without entropy = 413.21730313 energy(sigma->0) = 413.23173971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.2428903E+02 (-0.1562063E+02)
number of electron 170.9602291 magnetization
augmentation part -0.8743564 magnetization
Broyden mixing:
rms(total) = 0.35820E+02 rms(broyden)= 0.35820E+02
rms(prec ) = 0.35966E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
2.3708 2.3708 2.3133 1.8892 1.6256 1.1100 1.1100 1.1184 0.8542 0.8542
0.6269 0.6269 0.6049 0.6049 0.5189 0.5189 0.4339 0.4339 0.1620 0.4494
0.4494 0.3443 0.3443 0.2698 0.2698 0.3331 0.3331 0.1092 0.2071 0.2071
0.2664 0.2092 0.0524 0.0581 0.0581 0.1668 0.1218 0.1218 0.0719 0.0207
0.0207 0.0014 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5847.86535584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66645812
PAW double counting = 3865588.90495070 -3865195.04993657
entropy T*S EENTRO = -0.02829630
eigenvalues EBANDS = -1164.16088107
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.52798819 eV
energy without entropy = 437.55628449 energy(sigma->0) = 437.53742029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.3001120E+02 (-0.1073706E+02)
number of electron 171.1297603 magnetization
augmentation part -0.5639032 magnetization
Broyden mixing:
rms(total) = 0.39160E+02 rms(broyden)= 0.39160E+02
rms(prec ) = 0.39286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
2.6532 2.2634 2.2634 1.9498 1.6199 1.2161 1.2161 1.0584 0.7785 0.7785
0.7123 0.7123 0.7199 0.7199 0.4714 0.4714 0.4923 0.4923 0.4607 0.4607
0.1609 0.3211 0.3211 0.2876 0.2876 0.3534 0.3534 0.2966 0.2966 0.1012
0.1421 0.1421 0.2063 0.0525 0.0668 0.0668 0.1618 0.1251 0.1251 0.0701
0.0385 0.0021 0.0021 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5781.69880675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.51990650
PAW double counting = 3733554.44536245 -3733158.92032762
entropy T*S EENTRO = 0.04420771
eigenvalues EBANDS = -1190.91220215
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 467.53918928 eV
energy without entropy = 467.49498157 energy(sigma->0) = 467.52445338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1402244E+10 (-0.1113528E+10)
number of electron 173.9355347 magnetization
augmentation part -7.9054691 magnetization
Broyden mixing:
rms(total) = 0.97443E+03 rms(broyden)= 0.97442E+03
rms(prec ) = 0.97446E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
2.6949 2.1286 1.9934 1.9934 1.8231 1.0171 1.0171 0.9701 0.9701 0.7195
0.7195 0.6753 0.5643 0.4536 0.4536 0.4945 0.4945 0.4141 0.4141 0.3818
0.3818 0.1547 0.2277 0.2277 0.2916 0.2916 0.2261 0.2261 0.1873 0.1873
0.0691 0.0691 0.1411 0.0970 0.0970 0.0265 0.0209 0.0209 0.0041 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -76.57287462
-Hartree energ DENC = -5778.44253734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.13699994
PAW double counting = 3688455.12951649 -3688059.67486804
entropy T*S EENTRO = 0.02799273
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 16 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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