vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.12 20:59:43
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 Cl 06Sep2000
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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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!!)
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 0.938 0.614 0.435- 63 1.60 20 1.61
2 0.491 0.221 0.462- 24 0.53 6 2.45 25 2.56
3 0.274 0.469 0.678- 23 1.21 19 2.55
4 0.437 0.756 0.733- 54 0.62
5 0.000 0.237 0.433- 6 2.29 25 2.29 16 2.33
6 0.250 0.237 0.318- 33 1.96 24 2.29 5 2.29 8 2.33 2 2.45
7 0.000 0.310 0.063- 12 1.86 8 2.34 27 2.34 18 2.37
8 0.250 0.310 0.187- 30 2.03 6 2.33 26 2.34 7 2.34 10 2.37
9 0.000 0.387 0.437- 10 2.34 29 2.34 16 2.37
10 0.250 0.387 0.313- 70 1.68 30 2.23 9 2.34 28 2.34 8 2.37
11 0.838 0.648 0.896- 75 0.69 32 1.63 14 2.38
12 0.805 0.326 0.968- 7 1.86 18 2.18 38 2.31 27 2.44 26 2.58
13 0.802 0.378 0.220- 29 1.11 27 1.80 56 2.45
14 0.829 0.625 0.110- 32 1.29 11 2.38
15 0.250 0.237 0.818- 34 2.29 17 2.33
16 0.000 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.250 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.000 0.387 0.937- 12 2.18 19 2.34 38 2.34 7 2.37
19 0.250 0.387 0.813- 67 1.51 37 2.34 18 2.34 17 2.37 3 2.55
20 0.834 0.599 0.559- 1 1.61
21 0.414 0.609 0.430-
22 0.717 0.853 0.558- 59 1.03 69 1.50 44 1.88
23 0.246 0.506 0.747- 3 1.21 52 1.63 46 1.89
24 0.500 0.237 0.433- 2 0.53 6 2.29 25 2.29
25 0.750 0.237 0.318- 56 1.72 24 2.29 5 2.29 27 2.33 2 2.56
26 0.500 0.310 0.063- 72 1.47 30 2.28 34 2.33 27 2.34 8 2.34 37 2.37 12 2.58
27 0.750 0.310 0.187- 13 1.80 56 1.88 25 2.33 26 2.34 7 2.34 29 2.37 12 2.44
28 0.500 0.387 0.437- 10 2.34 29 2.34
29 0.750 0.387 0.313- 13 1.11 56 2.19 28 2.34 9 2.34 27 2.37
30 0.329 0.380 0.116- 70 1.55 72 1.64 8 2.03 10 2.23 26 2.28 37 2.35
31 0.953 0.166 0.742- 42 2.06 35 2.52
32 0.724 0.633 0.019- 14 1.29 11 1.63
33 0.130 0.208 0.173- 60 1.35 6 1.96
34 0.500 0.237 0.933- 15 2.29 35 2.29 26 2.33
35 0.750 0.237 0.818- 34 2.29 36 2.33 31 2.52
36 0.750 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.500 0.387 0.937- 72 1.05 38 2.34 19 2.34 30 2.35 26 2.37
38 0.750 0.387 0.813- 12 2.31 18 2.34 37 2.34 36 2.37
39 0.797 0.979 0.886- 40 2.65
40 0.705 0.986 0.121- 39 2.65
41 0.403 0.875 0.544- 59 1.59
42 0.128 0.114 0.664- 48 0.80 31 2.06
43 0.684 0.057 0.432-
44 0.939 0.821 0.555- 69 0.87 22 1.88
45 0.620 0.054 0.663-
46 0.039 0.522 0.661- 23 1.89
47 0.516 0.550 0.706- 64 1.07
48 0.220 0.114 0.630- 42 0.80
49 0.278 0.037 0.532-
50 0.389 0.669 0.187-
51 0.386 0.799 0.093- 58 2.04
52 0.336 0.558 0.807- 64 0.89 23 1.63
53 0.598 0.893 0.155- 58 1.52
54 0.438 0.753 0.677- 4 0.62
55 0.472 0.739 0.231-
56 0.772 0.303 0.359- 25 1.72 27 1.88 29 2.19 13 2.45
57 0.452 0.080 0.904-
58 0.442 0.862 0.202- 66 1.42 53 1.52 51 2.04
59 0.587 0.852 0.582- 22 1.03 41 1.59
60 0.276 0.193 0.112- 33 1.35
61 0.985 0.657 0.215-
62 0.708 0.790 0.188-
63 0.773 0.642 0.371- 1 1.60
64 0.449 0.553 0.793- 52 0.89 47 1.07
65 0.792 0.411 0.963-
66 0.374 0.880 0.316- 58 1.42
67 0.257 0.411 0.941- 19 1.51
68 0.689 0.104 0.949-
69 0.854 0.816 0.607- 44 0.87 22 1.50
70 0.191 0.416 0.180- 30 1.55 10 1.68
71 0.209 0.030 0.804-
72 0.486 0.365 0.019- 37 1.05 26 1.47 30 1.64
73 0.682 0.493 0.606-
74 0.331 0.695 0.078-
75 0.841 0.630 0.848- 11 0.69
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
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 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.938224470 0.613503690 0.434989300
0.490626160 0.220816270 0.461511420
0.274358400 0.469014890 0.677927410
0.437026420 0.755528580 0.733027740
0.000425640 0.237360120 0.432632290
0.250425640 0.237360120 0.317646890
0.000425640 0.310277480 0.063249430
0.250425640 0.310277480 0.187029750
0.000425640 0.386781610 0.436861880
0.250425640 0.386781610 0.313417300
0.837723630 0.647510440 0.896147820
0.804565830 0.325808850 0.967850850
0.802376170 0.378216780 0.219686810
0.828607430 0.625407910 0.109613800
0.250425640 0.237360120 0.817646890
0.000425640 0.310277480 0.563249430
0.250425640 0.310277480 0.687029750
0.000425640 0.386781610 0.936861880
0.250425640 0.386781610 0.813417300
0.834168740 0.599047930 0.559470630
0.413512430 0.609080290 0.430480850
0.717017040 0.852592180 0.557599800
0.246320260 0.505561600 0.746561040
0.500425640 0.237360120 0.432632290
0.750425640 0.237360120 0.317646890
0.500425640 0.310277480 0.063249430
0.750425640 0.310277480 0.187029750
0.500425640 0.386781610 0.436861880
0.750425640 0.386781610 0.313417300
0.329343760 0.380476960 0.115666480
0.953236080 0.166205570 0.741507590
0.723605220 0.633362650 0.018916820
0.130048940 0.208000910 0.173042430
0.500425640 0.237360120 0.932632290
0.750425640 0.237360120 0.817646890
0.750425640 0.310277480 0.687029750
0.500425640 0.386781610 0.936861880
0.750425640 0.386781610 0.813417300
0.796756260 0.978597330 0.886083520
0.705114360 0.985822380 0.121430270
0.402721850 0.874804130 0.543659570
0.127853160 0.113834770 0.663737740
0.684333860 0.057318110 0.432338590
0.939352220 0.821298170 0.555269620
0.619697230 0.053555190 0.662788440
0.039126900 0.522462660 0.661126370
0.515717150 0.549773080 0.706121510
0.220139890 0.114177370 0.629823350
0.277887440 0.036743980 0.531944060
0.389398440 0.669471670 0.187132330
0.385907830 0.799018980 0.092514400
0.335875610 0.558160010 0.806647200
0.597957360 0.893413720 0.154626130
0.438006350 0.752600330 0.676639580
0.471860610 0.738896210 0.230681270
0.772217140 0.302580170 0.358641870
0.452146340 0.080335420 0.903882890
0.442186830 0.862389220 0.201611900
0.587395640 0.851654070 0.581506390
0.276084960 0.192868550 0.112152350
0.984728190 0.656873670 0.215111370
0.707963830 0.790270740 0.188282720
0.773299180 0.641535640 0.371498300
0.448585310 0.553082930 0.792763110
0.792059450 0.410702650 0.962687930
0.374099420 0.880285910 0.316183510
0.256860010 0.410648240 0.940761090
0.688800880 0.104471250 0.948719140
0.853798040 0.815646090 0.606836510
0.190635000 0.415518840 0.179863190
0.209237750 0.029953810 0.803564560
0.485902070 0.365161030 0.018963050
0.682292170 0.492798610 0.605525480
0.330577240 0.694983240 0.077904090
0.841495720 0.629669710 0.847657830
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
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 15 4 16
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; 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
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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 78
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 : 2103.27
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 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.93822447 0.61350369 0.43498930
0.49062616 0.22081627 0.46151142
0.27435840 0.46901489 0.67792741
0.43702642 0.75552858 0.73302774
0.00042564 0.23736012 0.43263229
0.25042564 0.23736012 0.31764689
0.00042564 0.31027748 0.06324943
0.25042564 0.31027748 0.18702975
0.00042564 0.38678161 0.43686188
0.25042564 0.38678161 0.31341730
0.83772363 0.64751044 0.89614782
0.80456583 0.32580885 0.96785085
0.80237617 0.37821678 0.21968681
0.82860743 0.62540791 0.10961380
0.25042564 0.23736012 0.81764689
0.00042564 0.31027748 0.56324943
0.25042564 0.31027748 0.68702975
0.00042564 0.38678161 0.93686188
0.25042564 0.38678161 0.81341730
0.83416874 0.59904793 0.55947063
0.41351243 0.60908029 0.43048085
0.71701704 0.85259218 0.55759980
0.24632026 0.50556160 0.74656104
0.50042564 0.23736012 0.43263229
0.75042564 0.23736012 0.31764689
0.50042564 0.31027748 0.06324943
0.75042564 0.31027748 0.18702975
0.50042564 0.38678161 0.43686188
0.75042564 0.38678161 0.31341730
0.32934376 0.38047696 0.11566648
0.95323608 0.16620557 0.74150759
0.72360522 0.63336265 0.01891682
0.13004894 0.20800091 0.17304243
0.50042564 0.23736012 0.93263229
0.75042564 0.23736012 0.81764689
0.75042564 0.31027748 0.68702975
0.50042564 0.38678161 0.93686188
0.75042564 0.38678161 0.81341730
0.79675626 0.97859733 0.88608352
0.70511436 0.98582238 0.12143027
0.40272185 0.87480413 0.54365957
0.12785316 0.11383477 0.66373774
0.68433386 0.05731811 0.43233859
0.93935222 0.82129817 0.55526962
0.61969723 0.05355519 0.66278844
0.03912690 0.52246266 0.66112637
0.51571715 0.54977308 0.70612151
0.22013989 0.11417737 0.62982335
0.27788744 0.03674398 0.53194406
0.38939844 0.66947167 0.18713233
0.38590783 0.79901898 0.09251440
0.33587561 0.55816001 0.80664720
0.59795736 0.89341372 0.15462613
0.43800635 0.75260033 0.67663958
0.47186061 0.73889621 0.23068127
0.77221714 0.30258017 0.35864187
0.45214634 0.08033542 0.90388289
0.44218683 0.86238922 0.20161190
0.58739564 0.85165407 0.58150639
0.27608496 0.19286855 0.11215235
0.98472819 0.65687367 0.21511137
0.70796383 0.79027074 0.18828272
0.77329918 0.64153564 0.37149830
0.44858531 0.55308293 0.79276311
0.79205945 0.41070265 0.96268793
0.37409942 0.88028591 0.31618351
0.25686001 0.41064824 0.94076109
0.68880088 0.10447125 0.94871914
0.85379804 0.81564609 0.60683651
0.19063500 0.41551884 0.17986319
0.20923775 0.02995381 0.80356456
0.48590207 0.36516103 0.01896305
0.68229217 0.49279861 0.60552548
0.33057724 0.69498324 0.07790409
0.84149572 0.62966971 0.84765783
position of ions in cartesian coordinates (Angst):
7.18970794 15.53771715 4.71409214
3.75971733 5.59243702 5.00151925
2.10243586 11.87836491 7.34687560
3.34897716 19.13466792 7.94401221
0.00326172 6.01142987 4.68854861
1.91903672 6.01142987 3.44242194
0.00326172 7.85814951 0.68545052
1.91903672 7.85814951 2.02689003
0.00326172 9.79570841 4.73438578
1.91903672 9.79570841 3.39658477
6.41955995 16.39897891 9.71178692
6.16546841 8.25150010 10.48885130
6.14868883 9.57879381 2.38080308
6.34970160 15.83920581 1.18791325
1.91903672 6.01142987 8.86105194
0.00326172 7.85814951 6.10408052
1.91903672 7.85814951 7.44552003
0.00326172 9.79570841 10.15301578
1.91903672 9.79570841 8.81521477
6.39231847 15.17160768 6.06312868
3.16878710 15.42568924 4.66523290
5.49457328 21.59292007 6.04285401
1.88757678 12.80395419 8.09067610
3.83481172 6.01142987 4.68854861
5.75058672 6.01142987 3.44242194
3.83481172 7.85814951 0.68545052
5.75058672 7.85814951 2.02689003
3.83481172 9.79570841 4.73438578
5.75058672 9.79570841 3.39658477
2.52379417 9.63603558 1.25350772
7.30474340 4.20935551 8.03591054
5.54505916 16.04066915 0.20500650
0.99657803 5.26787265 1.87530580
3.83481172 6.01142987 10.10717861
5.75058672 6.01142987 8.86105194
5.75058672 7.85814951 7.44552003
3.83481172 9.79570841 10.15301578
5.75058672 9.79570841 8.81521477
6.10562290 24.78415170 9.60271749
5.40336185 24.96713476 1.31597141
3.08609781 22.15546436 5.89178011
0.97975155 2.88300215 7.19309846
5.24411880 1.45164992 4.68536571
7.19835000 20.80036171 6.01760124
4.74880184 1.35634945 7.18281065
0.29983335 13.23199382 7.16479836
3.95199209 13.92366298 7.65242240
1.68695399 2.89167891 6.82555940
2.12947924 0.93058539 5.76481608
2.98399919 16.95517341 2.02800171
2.95725029 20.23611449 1.00260261
2.57384839 14.13607205 8.74184543
4.58220705 22.62677456 1.67572357
3.35648646 19.06050648 7.33291905
3.61591504 18.71343319 2.49995290
5.91757717 7.66320590 3.88669519
3.46484262 2.03459091 9.79561389
3.38852190 21.84104186 2.18492058
4.50127153 21.56916131 6.30193594
2.11566666 4.88462747 1.21542418
7.54607059 16.63611394 2.33121785
5.42519763 20.01455482 2.04046879
5.92586895 16.24765993 4.02602367
3.43755409 14.00748890 8.59137994
6.06963077 10.40153745 10.43289940
2.86676127 22.29429701 3.42656291
1.96834394 10.40015946 10.19527253
5.27835002 2.64585977 10.28151599
6.54273976 20.65721600 6.57644504
1.46085507 10.52351325 1.94922415
1.60340980 0.75861618 8.70843806
3.72351615 9.24814128 0.20550750
5.22847313 12.48071616 6.56223706
2.53324645 17.60128453 0.84426688
6.44846585 15.94714101 9.18628829
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 530054. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7047. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1391
Maximum index for augmentation-charges 1509 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.2322434E+04 (-0.9886201E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10316.22031304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.31897915
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00432304
eigenvalues EBANDS = -624.94989868
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2322.43432126 eV
energy without entropy = 2322.43864431 energy(sigma->0) = 2322.43576228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4950
total energy-change (2. order) :-0.1756296E+04 (-0.1654269E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10316.22031304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.31897915
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00766789
eigenvalues EBANDS = -2381.24248836
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 566.13838673 eV
energy without entropy = 566.14605462 energy(sigma->0) = 566.14094269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) :-0.2790683E+03 (-0.2642018E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10316.22031304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.31897915
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.05525405
eigenvalues EBANDS = -2660.37370216
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 287.07009488 eV
energy without entropy = 287.01484083 energy(sigma->0) = 287.05167686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5031
total energy-change (2. order) :-0.1353796E+02 (-0.1337058E+02)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10316.22031304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.31897915
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.03754432
eigenvalues EBANDS = -2673.89395000
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 273.53213730 eV
energy without entropy = 273.49459298 energy(sigma->0) = 273.51962253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5121
total energy-change (2. order) :-0.4614893E+00 (-0.4607284E+00)
number of electron 293.9999879 magnetization 69.5064968
augmentation part -3.0967344 magnetization 54.3427512
Broyden mixing:
rms(total) = 0.24427E+03 rms(broyden)= 0.24427E+03
rms(prec ) = 0.24428E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10316.22031304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.31897915
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.03689885
eigenvalues EBANDS = -2674.35479383
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 273.07064801 eV
energy without entropy = 273.03374916 energy(sigma->0) = 273.05834839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) : 0.1136928E+03 (-0.4901538E+02)
number of electron 294.0000039 magnetization 64.3281016
augmentation part -10.7162331 magnetization 38.0470475
Broyden mixing:
rms(total) = 0.64198E+02 rms(broyden)= 0.64197E+02
rms(prec ) = 0.64397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
1.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10859.63770617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.39251353
PAW double counting = 4490450.88086172 -4489789.35330734
entropy T*S EENTRO = -0.02496285
eigenvalues EBANDS = -2119.29206762
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 386.76340170 eV
energy without entropy = 386.78836455 energy(sigma->0) = 386.77172265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5607
total energy-change (2. order) :-0.6520617E+03 (-0.2117376E+03)
number of electron 293.9999838 magnetization 61.9226518
augmentation part 0.7866761 magnetization 36.6678100
Broyden mixing:
rms(total) = 0.72319E+02 rms(broyden)= 0.72318E+02
rms(prec ) = 0.73786E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0108
1.5888 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10736.98404821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.30520059
PAW double counting = 7768914.15182480 -7768255.35783162
entropy T*S EENTRO = 0.02151710
eigenvalues EBANDS = -2842.23305817
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.29832508 eV
energy without entropy = -265.31984218 energy(sigma->0) = -265.30549745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5823
total energy-change (2. order) : 0.3387125E+03 (-0.4831635E+03)
number of electron 293.9999742 magnetization 60.4959368
augmentation part -2.8352705 magnetization 46.6105870
Broyden mixing:
rms(total) = 0.36086E+02 rms(broyden)= 0.36085E+02
rms(prec ) = 0.37371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
1.4800 0.4154 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10374.56193783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.11284077
PAW double counting = 9774743.35148614 -9774087.26134185
entropy T*S EENTRO = 0.00018496
eigenvalues EBANDS = -2884.02508696
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.41421568 eV
energy without entropy = 73.41403072 energy(sigma->0) = 73.41415402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4905
total energy-change (2. order) : 0.2888943E+03 (-0.9206160E+02)
number of electron 293.9999801 magnetization 60.3110861
augmentation part -1.3942220 magnetization 46.1335049
Broyden mixing:
rms(total) = 0.30314E+02 rms(broyden)= 0.30313E+02
rms(prec ) = 0.30433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
1.4800 0.4135 0.2622 0.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10583.78872094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.43491047
PAW double counting = 9313442.93637489 -9312787.04387499
entropy T*S EENTRO = 0.02395843
eigenvalues EBANDS = -2386.05219509
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.30852321 eV
energy without entropy = 362.28456478 energy(sigma->0) = 362.30053707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4689
total energy-change (2. order) :-0.9617843E+01 (-0.1787037E+02)
number of electron 293.9999815 magnetization 59.0608111
augmentation part -1.4754843 magnetization 43.2033201
Broyden mixing:
rms(total) = 0.24700E+02 rms(broyden)= 0.24699E+02
rms(prec ) = 0.24852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5662
1.4488 0.3792 0.3792 0.3119 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10588.24974661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.60363418
PAW double counting = 9280685.89819369 -9280030.26085339
entropy T*S EENTRO = -0.03034106
eigenvalues EBANDS = -2391.06827672
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 352.69068054 eV
energy without entropy = 352.72102159 energy(sigma->0) = 352.70079422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) : 0.5190003E+02 (-0.8626200E+01)
number of electron 293.9999817 magnetization 57.8925032
augmentation part -3.8625555 magnetization 37.0207451
Broyden mixing:
rms(total) = 0.20376E+02 rms(broyden)= 0.20375E+02
rms(prec ) = 0.20515E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
1.5584 0.6617 0.3350 0.3350 0.2040 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10797.93933514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.94663910
PAW double counting = 9028263.96884136 -9027610.57449732
entropy T*S EENTRO = 0.03015234
eigenvalues EBANDS = -2130.63916486
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.59070592 eV
energy without entropy = 404.56055357 energy(sigma->0) = 404.58065513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) : 0.2325434E+02 (-0.4688588E+01)
number of electron 293.9999795 magnetization 54.7624072
augmentation part -5.0613573 magnetization 34.4329583
Broyden mixing:
rms(total) = 0.13356E+02 rms(broyden)= 0.13354E+02
rms(prec ) = 0.13752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5839
1.6677 0.6758 0.6758 0.4168 0.2167 0.2167 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10834.22261360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.88317417
PAW double counting = 9260747.08200108 -9260094.54228025
entropy T*S EENTRO = 0.01731330
eigenvalues EBANDS = -2075.17061585
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.84504929 eV
energy without entropy = 427.82773599 energy(sigma->0) = 427.83927819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) :-0.6627771E+02 (-0.2538058E+02)
number of electron 294.0000006 magnetization 52.5907095
augmentation part -7.2331316 magnetization 28.7029789
Broyden mixing:
rms(total) = 0.51983E+02 rms(broyden)= 0.51983E+02
rms(prec ) = 0.52203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5717
1.9324 0.7245 0.7245 0.3082 0.3082 0.2164 0.1796 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10994.03595087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.38601411
PAW double counting = 9397946.27246372 -9397294.95105346
entropy T*S EENTRO = 0.03803208
eigenvalues EBANDS = -1979.94024048
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.56733553 eV
energy without entropy = 361.52930345 energy(sigma->0) = 361.55465817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) : 0.4917016E+02 (-0.6930955E+01)
number of electron 293.9999982 magnetization 51.2116877
augmentation part -5.3348697 magnetization 26.0409278
Broyden mixing:
rms(total) = 0.48881E+02 rms(broyden)= 0.48881E+02
rms(prec ) = 0.49024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
2.0799 0.8294 0.8294 0.3695 0.3695 0.2422 0.2422 0.1932 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -11040.34511784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.97830414
PAW double counting = 10140110.71951725-10139460.12624413
entropy T*S EENTRO = -0.01972583
eigenvalues EBANDS = -1883.26730706
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.73749696 eV
energy without entropy = 410.75722279 energy(sigma->0) = 410.74407224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.3955437E+02 (-0.1009863E+02)
number of electron 293.9999995 magnetization 49.2269791
augmentation part -7.9419119 magnetization 26.8651132
Broyden mixing:
rms(total) = 0.44507E+02 rms(broyden)= 0.44507E+02
rms(prec ) = 0.44844E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6125
2.2457 0.9804 0.6786 0.5266 0.5266 0.3725 0.1969 0.1969 0.2225 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -11048.70663248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.32100309
PAW double counting = 10621851.51859487-10621201.36714688
entropy T*S EENTRO = 0.01764756
eigenvalues EBANDS = -1914.39841180
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.18312481 eV
energy without entropy = 371.16547725 energy(sigma->0) = 371.17724229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) : 0.6105856E+02 (-0.9054859E+01)
number of electron 293.9999847 magnetization 48.3794585
augmentation part -4.9819429 magnetization 26.7496294
Broyden mixing:
rms(total) = 0.26893E+02 rms(broyden)= 0.26892E+02
rms(prec ) = 0.27043E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6049
2.2758 1.1848 0.5612 0.5612 0.6071 0.3510 0.3510 0.2008 0.2008 0.1799
0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -11006.95928679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.65177712
PAW double counting = 10977969.89939467-10977319.12924392
entropy T*S EENTRO = 0.00844102
eigenvalues EBANDS = -1901.02746291
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.24168963 eV
energy without entropy = 432.23324862 energy(sigma->0) = 432.23887596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1471231E+02 (-0.5036357E+01)
number of electron 293.9999884 magnetization 47.7336831
augmentation part -5.1301438 magnetization 23.3404273
Broyden mixing:
rms(total) = 0.26690E+02 rms(broyden)= 0.26689E+02
rms(prec ) = 0.26758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5803
1.9843 1.4064 0.6234 0.6234 0.5448 0.3584 0.3584 0.1981 0.1981 0.2513
0.2513 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -11016.09893257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.27899152
PAW double counting = 10833289.53959888-10832638.86012468
entropy T*S EENTRO = 0.01007451
eigenvalues EBANDS = -1876.71367546
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 446.95400265 eV
energy without entropy = 446.94392814 energy(sigma->0) = 446.95064448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) :-0.6161526E+01 (-0.1702641E+01)
number of electron 293.9999914 magnetization 47.0865851
augmentation part -6.0060857 magnetization 22.7013637
Broyden mixing:
rms(total) = 0.26802E+02 rms(broyden)= 0.26801E+02
rms(prec ) = 0.26850E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5635
1.7682 1.5912 0.6702 0.6702 0.4994 0.3859 0.3859 0.3047 0.3047 0.1980
0.1980 0.1746 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10986.34876505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.46194746
PAW double counting = 10612260.52183347-10611609.26807584
entropy T*S EENTRO = -0.00460702
eigenvalues EBANDS = -1906.36792654
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 440.79247691 eV
energy without entropy = 440.79708394 energy(sigma->0) = 440.79401259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) :-0.3261262E+01 (-0.3558282E+01)
number of electron 293.9999890 magnetization 44.8240745
augmentation part -4.5051760 magnetization 23.1274135
Broyden mixing:
rms(total) = 0.26702E+02 rms(broyden)= 0.26702E+02
rms(prec ) = 0.26736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
2.1366 1.4649 0.7804 0.7804 0.4568 0.4568 0.5306 0.3656 0.3656 0.1996
0.1996 0.1962 0.1962 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10933.32228475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.16202628
PAW double counting = 10526627.55137400-10525975.51431922
entropy T*S EENTRO = -0.04215164
eigenvalues EBANDS = -1958.10150032
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.53121478 eV
energy without entropy = 437.57336642 energy(sigma->0) = 437.54526533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) :-0.6506977E+01 (-0.1720522E+01)
number of electron 293.9999874 magnetization 42.8741993
augmentation part -4.2350798 magnetization 23.2974754
Broyden mixing:
rms(total) = 0.25063E+02 rms(broyden)= 0.25063E+02
rms(prec ) = 0.25123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5995
2.3756 1.4252 0.8578 0.8578 0.4827 0.4827 0.5161 0.3763 0.3763 0.1989
0.1989 0.2476 0.2476 0.1747 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10930.77283598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.31792546
PAW double counting = 10711762.03652117-10711109.60913740
entropy T*S EENTRO = 0.00556523
eigenvalues EBANDS = -1962.75187114
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.02423777 eV
energy without entropy = 431.01867254 energy(sigma->0) = 431.02238270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) :-0.2981518E+01 (-0.1370719E+01)
number of electron 293.9999944 magnetization 42.3256998
augmentation part -5.0490469 magnetization 20.3195575
Broyden mixing:
rms(total) = 0.24025E+02 rms(broyden)= 0.24024E+02
rms(prec ) = 0.24063E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5824
2.4445 1.4156 0.9036 0.9036 0.4948 0.4948 0.5073 0.3693 0.3693 0.1984
0.1984 0.2683 0.2683 0.1630 0.1630 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10918.42492168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 243.92557769
PAW double counting = 10851279.80610672-10850627.15892128
entropy T*S EENTRO = 0.00086125
eigenvalues EBANDS = -1975.90405360
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.04271954 eV
energy without entropy = 428.04185829 energy(sigma->0) = 428.04243246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4374
total energy-change (2. order) :-0.1248726E+00 (-0.8624695E+00)
number of electron 293.9999921 magnetization 41.3325136
augmentation part -4.5571779 magnetization 20.3779351
Broyden mixing:
rms(total) = 0.23652E+02 rms(broyden)= 0.23652E+02
rms(prec ) = 0.23679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
2.6260 1.3535 0.9523 0.9523 0.5064 0.5064 0.5401 0.3646 0.3646 0.1995
0.1995 0.2533 0.2533 0.2163 0.2163 0.1629 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10908.50057397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 242.65652094
PAW double counting = 10854839.87178678-10854187.04194018
entropy T*S EENTRO = 0.01688175
eigenvalues EBANDS = -1984.88289886
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.91784691 eV
energy without entropy = 427.90096516 energy(sigma->0) = 427.91221966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) :-0.3583001E+01 (-0.5821841E+00)
number of electron 293.9999925 magnetization 39.8232762
augmentation part -5.0275046 magnetization 18.5859183
Broyden mixing:
rms(total) = 0.22414E+02 rms(broyden)= 0.22414E+02
rms(prec ) = 0.22442E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6086
2.8418 1.3058 1.0543 1.0543 0.5692 0.5692 0.5902 0.4284 0.4284 0.3861
0.3861 0.1991 0.1991 0.2354 0.2354 0.1804 0.1804 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10911.28458217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 240.80749758
PAW double counting = 10971715.28436888-10971062.36992969
entropy T*S EENTRO = 0.03509775
eigenvalues EBANDS = -1983.93567728
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.33484551 eV
energy without entropy = 424.29974776 energy(sigma->0) = 424.32314626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) :-0.7258237E+01 (-0.3503132E+00)
number of electron 293.9999944 magnetization 38.9102300
augmentation part -5.2179731 magnetization 17.3800486
Broyden mixing:
rms(total) = 0.20412E+02 rms(broyden)= 0.20412E+02
rms(prec ) = 0.20461E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
2.7980 1.3625 1.1141 1.1141 0.6087 0.6087 0.5534 0.4488 0.4488 0.3841
0.3841 0.1990 0.1990 0.2567 0.2567 0.1802 0.1802 0.1441 0.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10907.50037525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.04886345
PAW double counting = 11162388.64196370-11161735.58738960
entropy T*S EENTRO = -0.03891749
eigenvalues EBANDS = -1991.28560709
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.07660815 eV
energy without entropy = 417.11552565 energy(sigma->0) = 417.08958065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.2477084E+01 (-0.9707001E+00)
number of electron 293.9999927 magnetization 36.9588422
augmentation part -4.7303439 magnetization 14.9288424
Broyden mixing:
rms(total) = 0.18877E+02 rms(broyden)= 0.18876E+02
rms(prec ) = 0.18903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
2.9936 1.3516 1.1604 1.1604 0.6821 0.6821 0.5617 0.4748 0.4748 0.4140
0.4140 0.1990 0.1990 0.2739 0.2610 0.2070 0.2070 0.1764 0.1268 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10890.52794745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.29808910
PAW double counting = 11220302.25147345-11219648.98170479
entropy T*S EENTRO = -0.00465475
eigenvalues EBANDS = -2007.23380159
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.59952442 eV
energy without entropy = 414.60417916 energy(sigma->0) = 414.60107600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) :-0.9839875E+01 (-0.4280474E+00)
number of electron 293.9999919 magnetization 35.5084960
augmentation part -4.7690376 magnetization 14.2152656
Broyden mixing:
rms(total) = 0.15941E+02 rms(broyden)= 0.15941E+02
rms(prec ) = 0.15976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
3.3694 1.3830 1.1778 1.1778 0.7905 0.7905 0.5059 0.5059 0.5660 0.4293
0.4293 0.3534 0.3534 0.1991 0.1991 0.2402 0.2402 0.1843 0.1843 0.1322
0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10886.51882996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.87856019
PAW double counting = 11417524.70385658-11416871.22487895
entropy T*S EENTRO = -0.00504602
eigenvalues EBANDS = -2014.87208305
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.75964922 eV
energy without entropy = 404.76469525 energy(sigma->0) = 404.76133123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) :-0.5788956E+01 (-0.3444174E+00)
number of electron 293.9999924 magnetization 35.0091056
augmentation part -4.6815974 magnetization 14.2154690
Broyden mixing:
rms(total) = 0.13843E+02 rms(broyden)= 0.13843E+02
rms(prec ) = 0.13872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
3.2795 1.5279 1.1978 1.1978 0.7991 0.7991 0.6142 0.5135 0.5135 0.4305
0.4305 0.3536 0.3536 0.1990 0.1990 0.2442 0.2442 0.1834 0.1834 0.1411
0.1411 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10878.89297353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.41874335
PAW double counting = 11553103.98217470-11552450.33282827
entropy T*S EENTRO = -0.01767139
eigenvalues EBANDS = -2023.98482254
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.97069276 eV
energy without entropy = 398.98836414 energy(sigma->0) = 398.97658322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.1454328E+01 (-0.7785765E-01)
number of electron 293.9999919 magnetization 34.7005309
augmentation part -4.6734466 magnetization 14.3207182
Broyden mixing:
rms(total) = 0.12813E+02 rms(broyden)= 0.12813E+02
rms(prec ) = 0.12843E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
3.2986 1.5113 1.2175 1.2175 0.8001 0.8001 0.6058 0.5125 0.5125 0.4277
0.4277 0.3496 0.3496 0.1991 0.1991 0.2408 0.2408 0.1843 0.1843 0.1868
0.1868 0.1325 0.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10880.25762133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.14251698
PAW double counting = 11564024.78448440-11563371.09019889
entropy T*S EENTRO = -0.02268836
eigenvalues EBANDS = -2022.83819892
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 397.51636434 eV
energy without entropy = 397.53905270 energy(sigma->0) = 397.52392712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4617
total energy-change (2. order) :-0.5515091E+00 (-0.3954189E-01)
number of electron 293.9999920 magnetization 34.4819700
augmentation part -4.7186282 magnetization 14.3072980
Broyden mixing:
rms(total) = 0.12301E+02 rms(broyden)= 0.12301E+02
rms(prec ) = 0.12327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
3.3086 1.4591 1.2512 1.2512 0.7851 0.7851 0.6223 0.5029 0.5029 0.4560
0.4560 0.4303 0.4303 0.3546 0.3546 0.1990 0.1990 0.2616 0.2226 0.2226
0.1890 0.1823 0.1334 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10882.42565020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.67548828
PAW double counting = 11627915.46505563-11627261.86519875
entropy T*S EENTRO = -0.02602119
eigenvalues EBANDS = -2020.65688897
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 396.96485524 eV
energy without entropy = 396.99087643 energy(sigma->0) = 396.97352897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.7706074E+00 (-0.1387283E-01)
number of electron 293.9999920 magnetization 34.6207212
augmentation part -4.7035270 magnetization 14.5785191
Broyden mixing:
rms(total) = 0.11519E+02 rms(broyden)= 0.11519E+02
rms(prec ) = 0.11547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.7756 1.6106 1.3396 1.3396 1.0075 1.0075 0.8026 0.8026 0.5173 0.5173
0.5687 0.4476 0.4476 0.3855 0.3855 0.1990 0.1990 0.2742 0.2742 0.2262
0.2262 0.1849 0.1849 0.1333 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10883.90334619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.13674647
PAW double counting = 11662175.62042911-11661522.03349685
entropy T*S EENTRO = -0.02406018
eigenvalues EBANDS = -2019.40009494
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 396.19424786 eV
energy without entropy = 396.21830805 energy(sigma->0) = 396.20226792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) :-0.1851254E+01 (-0.1429937E+00)
number of electron 293.9999903 magnetization 34.5465422
augmentation part -4.6335420 magnetization 15.2168536
Broyden mixing:
rms(total) = 0.10872E+02 rms(broyden)= 0.10872E+02
rms(prec ) = 0.10900E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.1926 2.1926 1.2733 1.2733 1.0678 1.0678 0.8051 0.8051 0.5989 0.5187
0.5187 0.4491 0.4491 0.3809 0.3809 0.1990 0.1990 0.2689 0.2689 0.2427
0.2316 0.2316 0.1869 0.1835 0.1333 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10881.30620171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.53774258
PAW double counting = 11594519.92547568-11593866.31189726
entropy T*S EENTRO = -0.02367345
eigenvalues EBANDS = -2022.27652230
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 394.34299398 eV
energy without entropy = 394.36666743 energy(sigma->0) = 394.35088513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) :-0.1341018E+01 (-0.4940504E-01)
number of electron 293.9999899 magnetization 33.9703392
augmentation part -4.5618087 magnetization 14.8828263
Broyden mixing:
rms(total) = 0.10944E+02 rms(broyden)= 0.10944E+02
rms(prec ) = 0.10974E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
2.3110 2.3110 1.2753 1.2753 1.0952 1.0952 0.7798 0.7798 0.5809 0.5205
0.5205 0.4456 0.4456 0.3869 0.3869 0.3332 0.3332 0.1990 0.1990 0.2774
0.2774 0.2258 0.2258 0.1849 0.1849 0.1333 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10876.85669770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 217.58187622
PAW double counting = 11523124.21360935-11522470.45614335
entropy T*S EENTRO = -0.03269644
eigenvalues EBANDS = -2027.24604279
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.00197572 eV
energy without entropy = 393.03467217 energy(sigma->0) = 393.01287454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4383
total energy-change (2. order) :-0.1246921E+01 (-0.3592745E-01)
number of electron 293.9999897 magnetization 32.3455783
augmentation part -4.6071171 magnetization 13.3337790
Broyden mixing:
rms(total) = 0.10917E+02 rms(broyden)= 0.10917E+02
rms(prec ) = 0.10945E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
2.4735 2.4735 1.3096 1.3096 1.1163 1.1163 0.7705 0.7705 0.6440 0.6440
0.5177 0.5177 0.5852 0.4487 0.4487 0.3892 0.3892 0.1990 0.1990 0.3110
0.3110 0.2607 0.2265 0.2265 0.1850 0.1850 0.1333 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10877.22561755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.60719923
PAW double counting = 11514920.17859838-11514266.39531459
entropy T*S EENTRO = -0.01532171
eigenvalues EBANDS = -2027.19255905
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 391.75505515 eV
energy without entropy = 391.77037686 energy(sigma->0) = 391.76016239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4356
total energy-change (2. order) :-0.4000475E+01 (-0.1749301E+00)
number of electron 293.9999906 magnetization 31.4482507
augmentation part -4.7523363 magnetization 12.2170992
Broyden mixing:
rms(total) = 0.10021E+02 rms(broyden)= 0.10021E+02
rms(prec ) = 0.10049E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6706
2.8306 2.8306 1.2206 1.2206 1.1426 1.1426 0.7164 0.7164 0.7452 0.7452
0.5204 0.5204 0.6114 0.4528 0.4528 0.4168 0.4168 0.3523 0.3523 0.1990
0.1990 0.3096 0.2614 0.2260 0.2260 0.1850 0.1850 0.1333 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10880.98339997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.66570851
PAW double counting = 11536979.36528492-11536325.52186843
entropy T*S EENTRO = -0.01392114
eigenvalues EBANDS = -2024.55529372
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 387.75458061 eV
energy without entropy = 387.76850175 energy(sigma->0) = 387.75922099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4347
total energy-change (2. order) :-0.3377767E+01 (-0.1209405E+00)
number of electron 293.9999906 magnetization 31.4666934
augmentation part -4.8137918 magnetization 12.4505295
Broyden mixing:
rms(total) = 0.96221E+01 rms(broyden)= 0.96220E+01
rms(prec ) = 0.96491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
2.7966 2.7966 1.2513 1.2513 1.0737 1.0737 0.7389 0.7389 0.7574 0.7574
0.5201 0.5201 0.5709 0.4531 0.4531 0.4360 0.4360 0.1956 0.3626 0.3626
0.1990 0.1990 0.3150 0.2620 0.2261 0.2261 0.1850 0.1850 0.1333 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10878.91540645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.20651870
PAW double counting = 11510812.72698342-11510158.80583923
entropy T*S EENTRO = 0.02149003
eigenvalues EBANDS = -2027.65500335
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.37681357 eV
energy without entropy = 384.35532353 energy(sigma->0) = 384.36965022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1617870E+00 (-0.9023457E-02)
number of electron 293.9999906 magnetization 30.9200067
augmentation part -4.8208440 magnetization 11.9014685
Broyden mixing:
rms(total) = 0.99038E+01 rms(broyden)= 0.99038E+01
rms(prec ) = 0.99299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
2.7385 2.7385 1.1957 1.1957 1.1413 1.1413 0.8112 0.8112 0.6717 0.6717
0.5396 0.5396 0.4756 0.4756 0.4396 0.4396 0.4352 0.4352 0.3795 0.3795
0.1990 0.1990 0.3050 0.2691 0.2262 0.2262 0.1850 0.1850 0.1152 0.1333
0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10879.03387581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.32660711
PAW double counting = 11520844.28042202-11520190.36826654
entropy T*S EENTRO = 0.02141214
eigenvalues EBANDS = -2027.48576879
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.53860057 eV
energy without entropy = 384.51718843 energy(sigma->0) = 384.53146319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) :-0.1228929E+01 (-0.3510692E-01)
number of electron 293.9999906 magnetization 30.5904750
augmentation part -4.9165908 magnetization 11.3779652
Broyden mixing:
rms(total) = 0.92438E+01 rms(broyden)= 0.92438E+01
rms(prec ) = 0.92716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
2.7150 2.7150 1.2817 1.2817 1.1332 1.1332 0.7333 0.7333 0.8382 0.8382
0.6526 0.6526 0.5154 0.5154 0.4515 0.4515 0.4644 0.4644 0.4353 0.3614
0.3614 0.1990 0.1990 0.3176 0.2623 0.2262 0.2262 0.1850 0.1850 0.1333
0.1152 0.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10881.16137142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.63932870
PAW double counting = 11551889.06783262-11551235.14477530
entropy T*S EENTRO = 0.00644098
eigenvalues EBANDS = -2025.89585415
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.30967187 eV
energy without entropy = 383.30323088 energy(sigma->0) = 383.30752487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) :-0.1540766E+01 (-0.3738494E-01)
number of electron 293.9999911 magnetization 29.5481413
augmentation part -5.0169149 magnetization 10.1652113
Broyden mixing:
rms(total) = 0.90911E+01 rms(broyden)= 0.90910E+01
rms(prec ) = 0.91193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6708
2.8695 2.8695 1.3068 1.3068 1.1834 1.1834 0.8079 0.8079 0.7894 0.7894
0.6758 0.6758 0.5960 0.5960 0.5201 0.5201 0.4537 0.4537 0.4292 0.4292
0.3769 0.3769 0.1990 0.1990 0.3155 0.2634 0.2262 0.2262 0.1850 0.1850
0.1333 0.1152 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10880.24516744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.54561449
PAW double counting = 11564495.45713205-11563841.52168761
entropy T*S EENTRO = -0.01264829
eigenvalues EBANDS = -2027.25240789
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.76890576 eV
energy without entropy = 381.78155404 energy(sigma->0) = 381.77312185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.3334846E+01 (-0.8262020E-01)
number of electron 293.9999915 magnetization 28.8111895
augmentation part -5.0137336 magnetization 9.8894066
Broyden mixing:
rms(total) = 0.84976E+01 rms(broyden)= 0.84975E+01
rms(prec ) = 0.85228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6749
2.6059 2.6059 1.4044 1.4044 1.2419 1.2419 0.8699 0.8699 0.7632 0.7632
0.8479 0.8479 0.6508 0.6508 0.5189 0.5189 0.4519 0.4519 0.4637 0.4637
0.4373 0.3747 0.3747 0.1990 0.1990 0.3171 0.2633 0.2262 0.2262 0.1850
0.1850 0.1333 0.1152 0.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10877.68853102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.01139974
PAW double counting = 11604736.92300077-11604082.91394866
entropy T*S EENTRO = -0.01117945
eigenvalues EBANDS = -2030.68475220
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.43405963 eV
energy without entropy = 378.44523907 energy(sigma->0) = 378.43778611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4383
total energy-change (2. order) :-0.1892074E+01 (-0.5601194E-01)
number of electron 293.9999916 magnetization 28.6902310
augmentation part -5.2274116 magnetization 9.5616663
Broyden mixing:
rms(total) = 0.84811E+01 rms(broyden)= 0.84808E+01
rms(prec ) = 0.84954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
2.6015 2.6015 1.4347 1.4347 1.1638 1.1638 0.8857 0.8857 0.7950 0.7950
0.8697 0.8697 0.6590 0.6590 0.5186 0.5186 0.4516 0.4516 0.4665 0.4665
0.4352 0.3743 0.3743 0.1990 0.1990 0.3170 0.2633 0.2262 0.2262 0.1850
0.1850 0.1333 0.1152 0.0724 0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10880.69103418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.63735920
PAW double counting = 11661474.33884828-11660820.40567940
entropy T*S EENTRO = -0.00585443
eigenvalues EBANDS = -2028.12972438
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.54198554 eV
energy without entropy = 376.54783997 energy(sigma->0) = 376.54393702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4095
total energy-change (2. order) :-0.5299026E+00 (-0.1461156E-01)
number of electron 293.9999913 magnetization 28.1222693
augmentation part -5.1926469 magnetization 9.2428665
Broyden mixing:
rms(total) = 0.81361E+01 rms(broyden)= 0.81361E+01
rms(prec ) = 0.81496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
2.4378 2.4378 1.6035 1.6035 1.2859 0.9894 0.9894 0.9321 0.9321 0.7445
0.7445 0.6675 0.6675 0.7277 0.5152 0.5152 0.4971 0.4971 0.4577 0.4577
0.4605 0.4605 0.4421 0.3755 0.3755 0.1990 0.1990 0.3174 0.2633 0.2262
0.2262 0.1850 0.1850 0.1333 0.1152 0.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = -137.23778747
-Hartree energ DENC = -10879.63039163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.12732219
PAW double counting = 11673907.37842905-11673253.45570147
entropy T*S EENTRO = 0.00753387
eigenvalues EBANDS = -2029.21317955
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.01208291 eV
energy without entropy = 376.00454903 energy(sigma->0) = 376.00957162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------