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 20:59:39
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 0.016 0.970 0.556- 21 2.39
2 0.968 0.371 0.190- 68 1.09 43 1.91 7 2.08 13 2.09 29 2.18 27 2.27 10 2.58 8 2.66
3 0.136 0.462 0.574- 67 1.61 9 2.63
4 0.943 0.531 0.267-
5 0.001 0.238 0.433- 57 1.94 25 2.29 6 2.29 16 2.33
6 0.251 0.238 0.318- 5 2.29 24 2.29 8 2.33
7 0.001 0.311 0.063- 2 2.08 8 2.34 27 2.34 18 2.37
8 0.251 0.311 0.187- 6 2.33 7 2.34 26 2.34 10 2.37 2 2.66
9 0.001 0.387 0.437- 13 2.33 10 2.34 29 2.34 16 2.37 3 2.63
10 0.251 0.387 0.314- 13 0.97 9 2.34 28 2.34 8 2.37 2 2.58
11 0.080 0.772 0.730- 20 2.10
12 0.275 0.648 0.003- 55 2.12
13 0.176 0.412 0.271- 10 0.97 2 2.09 9 2.33
14 0.193 0.747 0.308- 32 0.48 47 2.08
15 0.251 0.238 0.818- 31 1.07 45 1.36 34 2.29 17 2.33
16 0.001 0.311 0.563- 57 2.19 5 2.33 36 2.34 17 2.34 9 2.37
17 0.251 0.311 0.687- 45 1.36 31 1.58 57 2.30 15 2.33 16 2.34 19 2.37
18 0.001 0.387 0.937- 43 1.80 38 2.34 19 2.34 30 2.37 7 2.37
19 0.251 0.387 0.814- 18 2.34 37 2.34 17 2.37
20 0.079 0.710 0.603- 47 1.96 11 2.10
21 0.304 0.996 0.497- 1 2.39
22 0.362 0.124 0.270-
23 0.462 0.140 0.506- 24 2.61
24 0.501 0.238 0.433- 6 2.29 25 2.29 23 2.61
25 0.751 0.238 0.318- 5 2.29 24 2.29 27 2.33
26 0.501 0.311 0.063- 34 2.33 27 2.34 8 2.34 37 2.37 58 2.50
27 0.751 0.311 0.187- 2 2.27 25 2.33 7 2.34 26 2.34 29 2.37
28 0.501 0.387 0.437- 33 0.71 29 2.34 10 2.34
29 0.751 0.387 0.314- 33 1.99 2 2.18 28 2.34 9 2.34 27 2.37
30 0.852 0.468 0.910- 18 2.37 38 2.43
31 0.265 0.250 0.724- 45 0.62 15 1.07 17 1.58 57 1.86
32 0.246 0.738 0.320- 14 0.48
33 0.557 0.365 0.425- 28 0.71 29 1.99
34 0.501 0.238 0.933- 58 1.61 48 2.03 15 2.29 35 2.29 26 2.33
35 0.751 0.238 0.818- 48 1.10 58 2.27 34 2.29 36 2.33
36 0.751 0.311 0.687- 35 2.33 16 2.34 38 2.37
37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37
38 0.751 0.387 0.814- 18 2.34 37 2.34 36 2.37 30 2.43
39 0.348 0.020 0.888-
40 0.657 0.774 0.008- 54 0.91 53 1.46 51 1.89
41 0.758 0.096 0.710-
42 0.751 0.543 0.639-
43 0.827 0.386 0.049- 18 1.80 2 1.91
44 0.961 0.012 0.318-
45 0.192 0.261 0.713- 31 0.62 15 1.36 17 1.36 57 1.66
46 0.492 0.884 0.630-
47 0.026 0.754 0.459- 20 1.96 14 2.08
48 0.626 0.239 0.768- 35 1.10 34 2.03
49 0.723 0.963 0.649-
50 0.906 0.626 0.952-
51 0.593 0.783 0.841- 40 1.89
52 0.527 0.674 0.325-
53 0.751 0.765 0.124- 54 1.13 40 1.46
54 0.657 0.793 0.079- 40 0.91 53 1.13
55 0.095 0.711 0.978- 64 1.15 12 2.12
56 0.796 0.651 0.289-
57 0.164 0.240 0.570- 45 1.66 31 1.86 5 1.94 16 2.19 17 2.30
58 0.670 0.228 0.018- 34 1.61 35 2.27 26 2.50
59 0.836 0.816 0.576-
60 0.445 0.199 0.728-
61 0.739 0.817 0.310-
62 0.086 0.939 0.367-
63 0.744 0.727 0.871-
64 0.133 0.715 0.875- 55 1.15
65 0.165 0.567 0.001-
66 0.520 0.961 0.919-
67 0.935 0.476 0.542- 3 1.61
68 0.028 0.345 0.258- 2 1.09
69 0.209 0.950 0.632-
70 0.550 0.546 0.239-
71 0.653 0.132 0.802-
72 0.691 0.585 0.912-
73 0.033 0.650 0.671-
74 0.648 0.830 0.226-
75 0.395 0.750 0.847-
-----------------------------------------------------------------------------
| |
| 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)
0.016081150 0.969894500 0.555673760
0.968167600 0.371416300 0.189684510
0.135803810 0.462379830 0.573717670
0.943316720 0.530803560 0.267402990
0.000851290 0.237607730 0.432771880
0.250851290 0.237607730 0.317786480
0.000851290 0.310525090 0.063389020
0.250851290 0.310525090 0.187169340
0.000851290 0.387029220 0.437001470
0.250851290 0.387029220 0.313556890
0.079524290 0.772188550 0.730279840
0.275465180 0.648489190 0.003084710
0.175801880 0.411891440 0.270985330
0.193168130 0.747262980 0.308369830
0.250851290 0.237607730 0.817786480
0.000851290 0.310525090 0.563389020
0.250851290 0.310525090 0.687169340
0.000851290 0.387029220 0.937001470
0.250851290 0.387029220 0.813556890
0.079047480 0.709844950 0.602658320
0.304273820 0.996449920 0.497251810
0.362389570 0.124465740 0.269897760
0.461550760 0.140288580 0.505977460
0.500851290 0.237607730 0.432771880
0.750851290 0.237607730 0.317786480
0.500851290 0.310525090 0.063389020
0.750851290 0.310525090 0.187169340
0.500851290 0.387029220 0.437001470
0.750851290 0.387029220 0.313556890
0.851757040 0.468140730 0.909525350
0.264506020 0.250417980 0.723874550
0.246120060 0.738467700 0.319891650
0.557204500 0.365256890 0.425461000
0.500851290 0.237607730 0.932771880
0.750851290 0.237607730 0.817786480
0.750851290 0.310525090 0.687169340
0.500851290 0.387029220 0.937001470
0.750851290 0.387029220 0.813556890
0.348388430 0.020144820 0.888195040
0.656909740 0.773853050 0.007991510
0.757640460 0.096270420 0.709515820
0.751242790 0.542869260 0.639447240
0.827083380 0.385941350 0.048635250
0.961388230 0.012127230 0.318278470
0.192420430 0.260824950 0.712825020
0.491698290 0.884190420 0.630356200
0.025735160 0.753785590 0.458680110
0.625559470 0.239455950 0.767835380
0.722841990 0.963389810 0.648951830
0.905882060 0.625507300 0.952421790
0.592831970 0.782761960 0.840501000
0.527412280 0.673828920 0.325336950
0.750804810 0.764740390 0.123637810
0.657365880 0.793160080 0.078913030
0.094740960 0.711041860 0.977611950
0.796485020 0.651046910 0.288951130
0.163582210 0.239722100 0.569549730
0.669719520 0.228219390 0.017710280
0.836178640 0.816452620 0.575914750
0.445256110 0.198874250 0.727760320
0.738536890 0.816910220 0.309965620
0.085880470 0.939191500 0.367080300
0.744046260 0.726642530 0.871467160
0.132891350 0.715362270 0.875084200
0.164956660 0.566767000 0.001278790
0.519613840 0.960705140 0.919187480
0.935279460 0.475505330 0.542132810
0.028422620 0.345348230 0.257537950
0.209216230 0.950066070 0.631671570
0.550344300 0.546084090 0.239462130
0.653489250 0.132429410 0.802150350
0.691455240 0.584608520 0.911733480
0.033459800 0.649935980 0.670908480
0.647826470 0.830205830 0.225637210
0.394536570 0.749752880 0.847119820
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)
0.01608115 0.96989450 0.55567376
0.96816760 0.37141630 0.18968451
0.13580381 0.46237983 0.57371767
0.94331672 0.53080356 0.26740299
0.00085129 0.23760773 0.43277188
0.25085129 0.23760773 0.31778648
0.00085129 0.31052509 0.06338902
0.25085129 0.31052509 0.18716934
0.00085129 0.38702922 0.43700147
0.25085129 0.38702922 0.31355689
0.07952429 0.77218855 0.73027984
0.27546518 0.64848919 0.00308471
0.17580188 0.41189144 0.27098533
0.19316813 0.74726298 0.30836983
0.25085129 0.23760773 0.81778648
0.00085129 0.31052509 0.56338902
0.25085129 0.31052509 0.68716934
0.00085129 0.38702922 0.93700147
0.25085129 0.38702922 0.81355689
0.07904748 0.70984495 0.60265832
0.30427382 0.99644992 0.49725181
0.36238957 0.12446574 0.26989776
0.46155076 0.14028858 0.50597746
0.50085129 0.23760773 0.43277188
0.75085129 0.23760773 0.31778648
0.50085129 0.31052509 0.06338902
0.75085129 0.31052509 0.18716934
0.50085129 0.38702922 0.43700147
0.75085129 0.38702922 0.31355689
0.85175704 0.46814073 0.90952535
0.26450602 0.25041798 0.72387455
0.24612006 0.73846770 0.31989165
0.55720450 0.36525689 0.42546100
0.50085129 0.23760773 0.93277188
0.75085129 0.23760773 0.81778648
0.75085129 0.31052509 0.68716934
0.50085129 0.38702922 0.93700147
0.75085129 0.38702922 0.81355689
0.34838843 0.02014482 0.88819504
0.65690974 0.77385305 0.00799151
0.75764046 0.09627042 0.70951582
0.75124279 0.54286926 0.63944724
0.82708338 0.38594135 0.04863525
0.96138823 0.01212723 0.31827847
0.19242043 0.26082495 0.71282502
0.49169829 0.88419042 0.63035620
0.02573516 0.75378559 0.45868011
0.62555947 0.23945595 0.76783538
0.72284199 0.96338981 0.64895183
0.90588206 0.62550730 0.95242179
0.59283197 0.78276196 0.84050100
0.52741228 0.67382892 0.32533695
0.75080481 0.76474039 0.12363781
0.65736588 0.79316008 0.07891303
0.09474096 0.71104186 0.97761195
0.79648502 0.65104691 0.28895113
0.16358221 0.23972210 0.56954973
0.66971952 0.22821939 0.01771028
0.83617864 0.81645262 0.57591475
0.44525611 0.19887425 0.72776032
0.73853689 0.81691022 0.30996562
0.08588047 0.93919150 0.36708030
0.74404626 0.72664253 0.87146716
0.13289135 0.71536227 0.87508420
0.16495666 0.56676700 0.00127879
0.51961384 0.96070514 0.91918748
0.93527946 0.47550533 0.54213281
0.02842262 0.34534823 0.25753795
0.20921623 0.95006607 0.63167157
0.55034430 0.54608409 0.23946213
0.65348925 0.13242941 0.80215035
0.69145524 0.58460852 0.91173348
0.03345980 0.64993598 0.67090848
0.64782647 0.83020583 0.22563721
0.39453657 0.74975288 0.84711982
position of ions in cartesian coordinates (Angst):
0.12323146 24.56374209 6.02198101
7.41916514 9.40656350 2.05566035
1.04067818 11.71032405 6.21752756
7.22873036 13.44323712 2.89791573
0.00652352 6.01770089 4.69006138
1.92229852 6.01770089 3.44393471
0.00652352 7.86442053 0.68696329
1.92229852 7.86442053 2.02840280
0.00652352 9.80197943 4.73589855
1.92229852 9.80197943 3.39809754
0.60940259 19.55660166 7.91423250
2.11091722 16.42376692 0.03342980
1.34718739 10.43164499 2.93673848
1.48026670 18.92533168 3.34188402
1.92229852 6.01770089 8.86256471
0.00652352 7.86442053 6.10559329
1.92229852 7.86442053 7.44703280
0.00652352 9.80197943 10.15452855
1.92229852 9.80197943 8.81672754
0.60574874 17.97767517 6.53116491
2.33168071 25.23628996 5.38884715
2.77702751 3.15224422 2.92495220
3.53690963 3.55297663 5.48340929
3.83807352 6.01770089 4.69006138
5.75384852 6.01770089 3.44393471
3.83807352 7.86442053 0.68696329
5.75384852 7.86442053 2.02840280
3.83807352 9.80197943 4.73589855
5.75384852 9.80197943 3.39809754
6.52709937 11.85622576 9.85676269
2.02693608 6.34213585 7.84481671
1.88604263 18.70258066 3.46674898
4.26991380 9.25056905 4.61083148
3.83807352 6.01770089 10.10869138
5.75384852 6.01770089 8.86256471
5.75384852 7.86442053 7.44703280
3.83807352 9.80197943 10.15452855
5.75384852 9.80197943 8.81672754
2.66973538 0.51019174 9.62560058
5.03396503 19.59875711 0.08660607
5.80587461 2.43816391 7.68920742
5.75684862 13.74881545 6.92985600
6.33802265 9.77442782 0.52707285
7.36721415 0.30713665 3.44926653
1.47453700 6.60570485 7.72507008
3.76793317 22.39318342 6.83133403
0.19721110 19.09052461 4.97083561
4.79372477 6.06450928 8.32123165
5.53921045 24.39900301 7.03285971
6.94186481 15.84172298 10.32164257
4.54293067 19.82438595 9.10872787
4.04161304 17.06552599 3.52576111
5.75349234 19.36796807 1.33989509
5.03746048 20.08773082 0.85520102
0.72600945 18.00798835 10.59463488
6.10354436 16.48854425 3.13143852
1.25354683 6.07124985 6.17235851
5.13212765 5.77992992 0.19193091
6.40772054 20.67764234 6.24133788
3.41204210 5.03672903 7.88692781
5.65948204 20.68923161 3.35917802
0.65811063 23.78615177 3.97814465
5.70170090 18.40309404 9.44431619
1.01835970 18.11740792 9.48351500
1.26407938 14.35405440 0.01385858
3.98185282 24.33101052 9.96147371
7.16714003 12.04274309 5.87523422
0.21780538 8.74635834 2.79100572
1.60324489 24.06156330 6.84558904
4.21734341 13.83023488 2.59511336
5.00775347 3.35393372 8.69311190
5.29869065 14.80591230 9.88069277
0.25640579 16.46040862 7.27080963
4.96435902 21.02595889 2.44528911
3.02337319 18.98839139 9.18045774
--------------------------------------------------------------------------------------------------------
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 530055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7048. 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 1394
Maximum index for augmentation-charges 1511 (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 : 3717
total energy-change (2. order) : 0.2463788E+04 (-0.9906248E+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 = 2278.54128869
-Hartree energ DENC = -12577.87990554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.78687382
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00488041
eigenvalues EBANDS = -630.18314312
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2463.78789777 eV
energy without entropy = 2463.79277819 energy(sigma->0) = 2463.78952458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5049
total energy-change (2. order) :-0.1759381E+04 (-0.1643448E+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 = 2278.54128869
-Hartree energ DENC = -12577.87990554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.78687382
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01582525
eigenvalues EBANDS = -2389.58439617
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 704.40735039 eV
energy without entropy = 704.39152514 energy(sigma->0) = 704.40207531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4689
total energy-change (2. order) :-0.2988697E+03 (-0.2813820E+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 = 2278.54128869
-Hartree energ DENC = -12577.87990554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.78687382
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01725999
eigenvalues EBANDS = -2688.45557762
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.53760367 eV
energy without entropy = 405.52034368 energy(sigma->0) = 405.53185034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5238
total energy-change (2. order) :-0.1710252E+02 (-0.1689700E+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 = 2278.54128869
-Hartree energ DENC = -12577.87990554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.78687382
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00218058
eigenvalues EBANDS = -2705.53865724
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 388.43508348 eV
energy without entropy = 388.43726407 energy(sigma->0) = 388.43581035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5319
total energy-change (2. order) :-0.4791032E+00 (-0.4776250E+00)
number of electron 294.0000132 magnetization 69.9842827
augmentation part -1.6304881 magnetization 49.4486479
Broyden mixing:
rms(total) = 0.25186E+03 rms(broyden)= 0.25186E+03
rms(prec ) = 0.25187E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -12577.87990554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.78687382
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00404322
eigenvalues EBANDS = -2706.01589781
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 387.95598029 eV
energy without entropy = 387.96002350 energy(sigma->0) = 387.95732802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) : 0.8026188E+02 (-0.5648288E+02)
number of electron 293.9999890 magnetization 64.6074165
augmentation part -11.1744515 magnetization 37.9634052
Broyden mixing:
rms(total) = 0.72136E+02 rms(broyden)= 0.72135E+02
rms(prec ) = 0.72508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
1.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13270.35072390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.64893204
PAW double counting = 4925757.97246029 -4925097.06847484
entropy T*S EENTRO = 0.05153448
eigenvalues EBANDS = -2019.61301299
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.21786167 eV
energy without entropy = 468.16632719 energy(sigma->0) = 468.20068351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 6939
total energy-change (2. order) :-0.1996670E+04 (-0.1364934E+04)
number of electron 294.0000155 magnetization 64.4583004
augmentation part 3.9404950 magnetization 26.8376124
Broyden mixing:
rms(total) = 0.16067E+03 rms(broyden)= 0.16067E+03
rms(prec ) = 0.16336E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7254
1.2843 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13303.66370258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.51641276
PAW double counting = 9144623.26779532 -9143962.35134745
entropy T*S EENTRO = 0.01259708
eigenvalues EBANDS = -3940.81113809
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1528.45223637 eV
energy without entropy = -1528.46483345 energy(sigma->0) = -1528.45643540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5139
total energy-change (2. order) : 0.1526422E+04 (-0.2755913E+03)
number of electron 294.0000171 magnetization 62.9799382
augmentation part 2.6612968 magnetization 40.1306289
Broyden mixing:
rms(total) = 0.87190E+02 rms(broyden)= 0.87190E+02
rms(prec ) = 0.88370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5666
1.3269 0.1865 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -12889.81585193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.12482054
PAW double counting = 8399241.13207109 -8398579.11557570
entropy T*S EENTRO = 0.00253511
eigenvalues EBANDS = -2836.93562735
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.03048164 eV
energy without entropy = -2.03301675 energy(sigma->0) = -2.03132668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.9101207E+02 (-0.6194191E+02)
number of electron 294.0000162 magnetization 60.1101034
augmentation part 1.9569044 magnetization 27.1639047
Broyden mixing:
rms(total) = 0.62958E+02 rms(broyden)= 0.62958E+02
rms(prec ) = 0.64933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
1.7225 0.4236 0.4236 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13144.98855593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.16732769
PAW double counting = 9115896.89685722 -9115238.46889659
entropy T*S EENTRO = -0.02109993
eigenvalues EBANDS = -2681.20533297
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.04255392 eV
energy without entropy = -93.02145399 energy(sigma->0) = -93.03552061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.6357744E+03 (-0.1011078E+03)
number of electron 294.0000152 magnetization 59.0513631
augmentation part -1.0181444 magnetization 39.7554279
Broyden mixing:
rms(total) = 0.16838E+02 rms(broyden)= 0.16837E+02
rms(prec ) = 0.17197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
1.5184 0.4777 0.4777 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13182.88135926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.41356912
PAW double counting = 11555810.63531219-11555159.18486682
entropy T*S EENTRO = -0.02146501
eigenvalues EBANDS = -2053.80646883
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 542.73186797 eV
energy without entropy = 542.75333299 energy(sigma->0) = 542.73902298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4644
total energy-change (2. order) :-0.2657326E+02 (-0.4135135E+02)
number of electron 294.0000129 magnetization 57.1577384
augmentation part -1.2326953 magnetization 38.6619212
Broyden mixing:
rms(total) = 0.13513E+02 rms(broyden)= 0.13513E+02
rms(prec ) = 0.14796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
1.3887 0.7388 0.7388 0.4328 0.4328 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13283.51856450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.57405552
PAW double counting = 10613185.45255066-10612533.15402682
entropy T*S EENTRO = -0.01063489
eigenvalues EBANDS = -1957.76192194
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.15860464 eV
energy without entropy = 516.16923953 energy(sigma->0) = 516.16214960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4617
total energy-change (2. order) : 0.5336439E+02 (-0.4103145E+02)
number of electron 294.0000120 magnetization 53.7170185
augmentation part -3.9892047 magnetization 32.2016268
Broyden mixing:
rms(total) = 0.27604E+02 rms(broyden)= 0.27603E+02
rms(prec ) = 0.28074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
1.4409 0.9543 0.9543 0.4411 0.4411 0.3260 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13147.91685268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.94163646
PAW double counting = 9996125.42995670 -9995471.65881130
entropy T*S EENTRO = 0.00495065
eigenvalues EBANDS = -2047.85503596
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 569.52299047 eV
energy without entropy = 569.51803982 energy(sigma->0) = 569.52134025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) :-0.1887949E+01 (-0.2494798E+02)
number of electron 293.9999972 magnetization 52.0539097
augmentation part -8.2835275 magnetization 30.1574025
Broyden mixing:
rms(total) = 0.29494E+02 rms(broyden)= 0.29493E+02
rms(prec ) = 0.29701E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
1.6299 0.9701 0.9701 0.4475 0.4475 0.2799 0.3063 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13193.74286739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.26946414
PAW double counting = 10279050.97285639-10278394.61469387
entropy T*S EENTRO = 0.02367153
eigenvalues EBANDS = -1993.85053602
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 567.63504138 eV
energy without entropy = 567.61136985 energy(sigma->0) = 567.62715087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) : 0.1334690E+02 (-0.1066559E+02)
number of electron 294.0000082 magnetization 50.1782565
augmentation part -5.0262039 magnetization 30.7977242
Broyden mixing:
rms(total) = 0.25604E+02 rms(broyden)= 0.25603E+02
rms(prec ) = 0.25700E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.9640 0.9202 0.9202 0.4781 0.4781 0.3866 0.3866 0.2795 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13151.44157824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.46343037
PAW double counting = 10757697.97333631-10757041.43903568
entropy T*S EENTRO = 0.02991257
eigenvalues EBANDS = -2015.18127012
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.98194180 eV
energy without entropy = 580.95202923 energy(sigma->0) = 580.97197095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4689
total energy-change (2. order) :-0.2087372E+01 (-0.4155963E+01)
number of electron 294.0000018 magnetization 48.9109409
augmentation part -6.3232584 magnetization 29.0797698
Broyden mixing:
rms(total) = 0.23394E+02 rms(broyden)= 0.23393E+02
rms(prec ) = 0.23534E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.1275 0.8803 0.8803 0.5163 0.5163 0.4171 0.4171 0.3122 0.2370 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13140.82402491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.35823258
PAW double counting = 11291310.96766710-11290654.82855189
entropy T*S EENTRO = -0.06103548
eigenvalues EBANDS = -2024.29486401
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 578.89456998 eV
energy without entropy = 578.95560546 energy(sigma->0) = 578.91491514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.1342799E+02 (-0.5043255E+01)
number of electron 294.0000093 magnetization 47.5121864
augmentation part -5.1261938 magnetization 30.0926194
Broyden mixing:
rms(total) = 0.18505E+02 rms(broyden)= 0.18504E+02
rms(prec ) = 0.18744E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
2.2803 0.8339 0.8339 0.5495 0.5495 0.4253 0.4253 0.3363 0.2437 0.2437
0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13158.88172912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.67208868
PAW double counting = 11646067.28586463-11645411.50925260
entropy T*S EENTRO = -0.02321866
eigenvalues EBANDS = -2017.65431587
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 565.46658365 eV
energy without entropy = 565.48980232 energy(sigma->0) = 565.47432321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4635
total energy-change (2. order) : 0.3740116E+01 (-0.3111512E+01)
number of electron 293.9999964 magnetization 46.7190789
augmentation part -7.5510706 magnetization 24.9808263
Broyden mixing:
rms(total) = 0.20526E+02 rms(broyden)= 0.20525E+02
rms(prec ) = 0.20775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
2.3590 0.8259 0.8259 0.6042 0.6042 0.4358 0.4358 0.3528 0.2572 0.2572
0.1597 0.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13199.31839872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.60968773
PAW double counting = 11969328.54685712-11968673.18489581
entropy T*S EENTRO = 0.03997845
eigenvalues EBANDS = -1973.06367540
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 569.20669995 eV
energy without entropy = 569.16672150 energy(sigma->0) = 569.19337380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1980465E+01 (-0.4144559E+01)
number of electron 294.0000020 magnetization 46.1599888
augmentation part -6.5583448 magnetization 25.6194631
Broyden mixing:
rms(total) = 0.17723E+02 rms(broyden)= 0.17722E+02
rms(prec ) = 0.17899E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
2.4079 0.8450 0.8450 0.6425 0.6425 0.4387 0.4387 0.3526 0.2890 0.2420
0.1427 0.1393 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13214.15985163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 242.61455985
PAW double counting = 12237231.11567110-12236576.06400114
entropy T*S EENTRO = 0.01764196
eigenvalues EBANDS = -1953.91400177
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 571.18716496 eV
energy without entropy = 571.16952300 energy(sigma->0) = 571.18128431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4635
total energy-change (2. order) : 0.2190057E+01 (-0.3389409E+01)
number of electron 294.0000069 magnetization 44.3879872
augmentation part -5.2499746 magnetization 21.1490476
Broyden mixing:
rms(total) = 0.12478E+02 rms(broyden)= 0.12477E+02
rms(prec ) = 0.12680E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5980
2.5396 0.9870 0.9870 0.7271 0.7271 0.4431 0.4431 0.3268 0.3268 0.2327
0.2034 0.2034 0.1419 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13231.25160368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 241.39014383
PAW double counting = 12425846.33722841-12425191.55513868
entropy T*S EENTRO = -0.01516982
eigenvalues EBANDS = -1933.10538437
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.37722228 eV
energy without entropy = 573.39239210 energy(sigma->0) = 573.38227889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) :-0.3347882E+02 (-0.6845598E+01)
number of electron 293.9999975 magnetization 42.1513798
augmentation part -6.0825209 magnetization 21.4012066
Broyden mixing:
rms(total) = 0.10425E+02 rms(broyden)= 0.10424E+02
rms(prec ) = 0.10648E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
2.6773 1.0864 1.0864 0.7802 0.7802 0.4415 0.4415 0.2939 0.2939 0.3164
0.3164 0.2601 0.1694 0.1134 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13242.54648733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.58813574
PAW double counting = 12797833.78268884-12797179.41644706
entropy T*S EENTRO = -0.03639512
eigenvalues EBANDS = -1947.05024414
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 539.89839751 eV
energy without entropy = 539.93479264 energy(sigma->0) = 539.91052922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) :-0.5395188E+01 (-0.3582478E+01)
number of electron 294.0000024 magnetization 40.6469942
augmentation part -7.5665386 magnetization 19.9339130
Broyden mixing:
rms(total) = 0.88525E+01 rms(broyden)= 0.88509E+01
rms(prec ) = 0.92968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
3.0740 1.0426 1.0426 0.8037 0.8037 0.4717 0.4717 0.4559 0.4559 0.3686
0.2581 0.2581 0.1806 0.1389 0.1389 0.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13264.05762040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.48741676
PAW double counting = 13235964.47709642-13235310.67044217
entropy T*S EENTRO = -0.00636057
eigenvalues EBANDS = -1927.30402669
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 534.50320995 eV
energy without entropy = 534.50957051 energy(sigma->0) = 534.50533013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.1103797E+02 (-0.1794689E+01)
number of electron 293.9999995 magnetization 39.0302755
augmentation part -6.1155220 magnetization 20.7975153
Broyden mixing:
rms(total) = 0.64639E+01 rms(broyden)= 0.64624E+01
rms(prec ) = 0.67671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
3.2762 1.1539 1.1539 0.8060 0.8060 0.5122 0.5122 0.4387 0.4387 0.3023
0.2669 0.2482 0.2482 0.1572 0.1572 0.1205 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13280.87258522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.01634320
PAW double counting = 13498777.11170771-13498123.81319621
entropy T*S EENTRO = -0.02500743
eigenvalues EBANDS = -1896.45323121
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.54117744 eV
energy without entropy = 545.56618487 energy(sigma->0) = 545.54951325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) : 0.1809214E+01 (-0.1722427E+01)
number of electron 293.9999977 magnetization 38.6092931
augmentation part -7.1606981 magnetization 19.7026405
Broyden mixing:
rms(total) = 0.55643E+01 rms(broyden)= 0.55625E+01
rms(prec ) = 0.58971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
3.2760 1.2532 1.0114 0.8066 0.8066 0.5455 0.5455 0.4456 0.4456 0.3132
0.2503 0.2503 0.2511 0.1574 0.1574 0.1363 0.1363 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13270.14407743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.18210789
PAW double counting = 13651851.02140491-13651198.06627282
entropy T*S EENTRO = -0.04055565
eigenvalues EBANDS = -1903.17936208
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 547.35039142 eV
energy without entropy = 547.39094707 energy(sigma->0) = 547.36390997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) : 0.2649649E+01 (-0.5030472E+00)
number of electron 294.0000027 magnetization 38.4161320
augmentation part -5.9538845 magnetization 20.7560234
Broyden mixing:
rms(total) = 0.51272E+01 rms(broyden)= 0.51254E+01
rms(prec ) = 0.52233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
3.2529 1.2491 0.9965 0.8074 0.8074 0.5371 0.5371 0.4497 0.4497 0.3169
0.2230 0.2230 0.2600 0.2264 0.2264 0.1639 0.1497 0.1229 0.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13268.61692625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.12180306
PAW double counting = 13672747.23816863-13672094.28737920
entropy T*S EENTRO = 0.02741561
eigenvalues EBANDS = -1901.06018771
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.00004073 eV
energy without entropy = 549.97262513 energy(sigma->0) = 549.99090220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) : 0.2609423E+00 (-0.2227845E+00)
number of electron 294.0000034 magnetization 38.2221043
augmentation part -6.1562737 magnetization 18.9519165
Broyden mixing:
rms(total) = 0.49624E+01 rms(broyden)= 0.49606E+01
rms(prec ) = 0.50978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5718
3.1554 1.2765 0.9417 0.8268 0.8268 0.5434 0.5434 0.4548 0.4548 0.3559
0.3559 0.3235 0.2712 0.2392 0.2392 0.1531 0.1531 0.0911 0.1176 0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13272.83730120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.75431092
PAW double counting = 13696340.23282765-13695687.39102385
entropy T*S EENTRO = -0.01113105
eigenvalues EBANDS = -1896.06384598
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.26098308 eV
energy without entropy = 550.27211413 energy(sigma->0) = 550.26469343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) :-0.1846173E+01 (-0.8794059E+00)
number of electron 293.9999995 magnetization 38.1276470
augmentation part -6.0620950 magnetization 21.0323411
Broyden mixing:
rms(total) = 0.45748E+01 rms(broyden)= 0.45725E+01
rms(prec ) = 0.47505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5555
3.1153 1.2776 0.9788 0.8440 0.8440 0.5408 0.5408 0.4429 0.4429 0.3993
0.3993 0.2823 0.2823 0.2564 0.2564 0.1602 0.1602 0.1314 0.1314 0.0911
0.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13270.62066487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.65882047
PAW double counting = 13670076.34732562-13669423.50582338
entropy T*S EENTRO = -0.06983976
eigenvalues EBANDS = -1898.97215463
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 548.41481005 eV
energy without entropy = 548.48464981 energy(sigma->0) = 548.43808997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) : 0.1034115E+01 (-0.1611461E+00)
number of electron 294.0000005 magnetization 38.1012890
augmentation part -6.0216154 magnetization 21.0202693
Broyden mixing:
rms(total) = 0.42170E+01 rms(broyden)= 0.42161E+01
rms(prec ) = 0.43343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5366
3.1111 1.2879 0.9710 0.8432 0.8432 0.5430 0.5430 0.4429 0.4429 0.3928
0.3928 0.2824 0.2824 0.2597 0.2597 0.1247 0.1651 0.1651 0.1325 0.1325
0.0911 0.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13270.44757802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.23815279
PAW double counting = 13649130.88544445-13648478.01978095
entropy T*S EENTRO = -0.04343531
eigenvalues EBANDS = -1898.74102444
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 549.44892511 eV
energy without entropy = 549.49236041 energy(sigma->0) = 549.46340354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) :-0.4675907E-01 (-0.1243833E-01)
number of electron 294.0000008 magnetization 38.0846886
augmentation part -5.9930438 magnetization 21.1126468
Broyden mixing:
rms(total) = 0.42179E+01 rms(broyden)= 0.42178E+01
rms(prec ) = 0.43278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5240
3.1134 1.2614 0.9662 0.8388 0.8388 0.5498 0.5498 0.4455 0.4455 0.3572
0.3572 0.2770 0.2770 0.2675 0.2675 0.2140 0.2140 0.1843 0.1689 0.1422
0.1264 0.0911 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13270.40752694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.18887789
PAW double counting = 13649187.03445598-13648534.16829880
entropy T*S EENTRO = -0.02825201
eigenvalues EBANDS = -1898.79423669
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 549.40216603 eV
energy without entropy = 549.43041804 energy(sigma->0) = 549.41158337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) : 0.5865014E+00 (-0.2254971E-01)
number of electron 294.0000007 magnetization 38.0897257
augmentation part -6.0791765 magnetization 21.0795006
Broyden mixing:
rms(total) = 0.41640E+01 rms(broyden)= 0.41638E+01
rms(prec ) = 0.42803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5081
3.1121 1.2611 0.9730 0.8374 0.8374 0.5484 0.5484 0.4462 0.4462 0.3425
0.3425 0.2146 0.2146 0.2879 0.2879 0.2553 0.2553 0.1585 0.1997 0.1647
0.1433 0.1259 0.0911 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13272.55511345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.79425713
PAW double counting = 13659279.14916142-13658626.34659914
entropy T*S EENTRO = -0.01665995
eigenvalues EBANDS = -1896.61352522
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 549.98866738 eV
energy without entropy = 550.00532733 energy(sigma->0) = 549.99422070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) : 0.4307646E-01 (-0.1845982E-01)
number of electron 294.0000006 magnetization 38.1063030
augmentation part -6.1843652 magnetization 20.6886887
Broyden mixing:
rms(total) = 0.42216E+01 rms(broyden)= 0.42215E+01
rms(prec ) = 0.43498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
3.1119 1.2703 0.9718 0.8361 0.8361 0.5473 0.5473 0.4470 0.4470 0.3637
0.3637 0.2521 0.2521 0.2953 0.2953 0.2146 0.2146 0.2398 0.2398 0.2232
0.1625 0.1442 0.1255 0.0911 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13273.40005895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.05934058
PAW double counting = 13654822.45026524-13654169.63284187
entropy T*S EENTRO = -0.06207223
eigenvalues EBANDS = -1895.96003551
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.03174385 eV
energy without entropy = 550.09381608 energy(sigma->0) = 550.05243459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) : 0.1841159E+00 (-0.2422763E-01)
number of electron 294.0000005 magnetization 38.2271705
augmentation part -6.1998793 magnetization 21.0679239
Broyden mixing:
rms(total) = 0.41504E+01 rms(broyden)= 0.41503E+01
rms(prec ) = 0.42854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
2.9733 1.3680 0.8819 0.8819 0.8581 0.5380 0.5380 0.5526 0.5526 0.4459
0.4459 0.4339 0.4339 0.2424 0.3269 0.3269 0.2758 0.2758 0.2587 0.2171
0.2171 0.1602 0.1453 0.1252 0.0911 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13273.92450348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.22814732
PAW double counting = 13652585.01278678-13651932.19008643
entropy T*S EENTRO = -0.05252000
eigenvalues EBANDS = -1895.43511102
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.21585976 eV
energy without entropy = 550.26837976 energy(sigma->0) = 550.23336643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.1210326E+01 (-0.1195751E+00)
number of electron 294.0000001 magnetization 38.1670486
augmentation part -6.2815908 magnetization 19.5045271
Broyden mixing:
rms(total) = 0.38642E+01 rms(broyden)= 0.38638E+01
rms(prec ) = 0.40137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5073
2.9711 1.3723 0.8803 0.8803 0.8436 0.5168 0.5168 0.5533 0.5533 0.4426
0.4426 0.4315 0.4315 0.2441 0.3273 0.3273 0.2799 0.2799 0.2590 0.2161
0.2161 0.0874 0.1602 0.1453 0.1252 0.0911 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13277.88749239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.41865753
PAW double counting = 13624526.83980071-13623874.10636837
entropy T*S EENTRO = -0.04162446
eigenvalues EBANDS = -1891.79458584
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 549.00553376 eV
energy without entropy = 549.04715823 energy(sigma->0) = 549.01940858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) :-0.2096256E+00 (-0.1188886E-01)
number of electron 294.0000002 magnetization 38.0219421
augmentation part -6.2791631 magnetization 19.2782986
Broyden mixing:
rms(total) = 0.38539E+01 rms(broyden)= 0.38538E+01
rms(prec ) = 0.39989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5241
2.9751 1.3290 0.8680 0.8680 0.6686 0.6686 0.8275 0.4712 0.4712 0.5375
0.5375 0.4275 0.4275 0.3923 0.3923 0.2374 0.3073 0.3073 0.3266 0.3266
0.2583 0.2127 0.2127 0.1602 0.1453 0.1252 0.0911 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13278.04284147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.25805359
PAW double counting = 13630355.40864875-13629702.68509045
entropy T*S EENTRO = -0.02723215
eigenvalues EBANDS = -1891.69277666
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 548.79590820 eV
energy without entropy = 548.82314036 energy(sigma->0) = 548.80498559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.1094602E+01 (-0.1082536E+00)
number of electron 294.0000001 magnetization 37.9259791
augmentation part -6.1402532 magnetization 19.7203533
Broyden mixing:
rms(total) = 0.36428E+01 rms(broyden)= 0.36422E+01
rms(prec ) = 0.37726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5364
3.0239 1.3451 0.8038 0.8038 0.8568 0.8568 0.8202 0.5488 0.5488 0.5658
0.5658 0.4599 0.4599 0.4194 0.4194 0.2382 0.3029 0.3029 0.3310 0.3310
0.2622 0.2406 0.2120 0.2120 0.1602 0.1453 0.1252 0.0911 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13278.30349993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.40238591
PAW double counting = 13651166.23622592-13650513.58024787
entropy T*S EENTRO = 0.00557285
eigenvalues EBANDS = -1891.63627708
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 547.70130638 eV
energy without entropy = 547.69573353 energy(sigma->0) = 547.69944876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) :-0.3340452E+00 (-0.1416145E-01)
number of electron 294.0000004 magnetization 37.8736123
augmentation part -6.0954663 magnetization 19.7563101
Broyden mixing:
rms(total) = 0.36924E+01 rms(broyden)= 0.36923E+01
rms(prec ) = 0.38128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5516
2.9017 1.4814 1.0127 1.0127 0.8515 0.8515 0.7776 0.5898 0.5898 0.5569
0.5569 0.4828 0.4828 0.2385 0.4414 0.4414 0.3832 0.3133 0.3133 0.3403
0.3403 0.2851 0.2549 0.2118 0.2118 0.1602 0.1453 0.1252 0.0911 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13279.42867003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.22207744
PAW double counting = 13666040.27647223-13665387.64821879
entropy T*S EENTRO = 0.00490585
eigenvalues EBANDS = -1890.63645211
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 547.36726119 eV
energy without entropy = 547.36235534 energy(sigma->0) = 547.36562590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4419
total energy-change (2. order) :-0.1235606E+01 (-0.3075448E-01)
number of electron 294.0000009 magnetization 37.0950576
augmentation part -6.0962234 magnetization 19.0590321
Broyden mixing:
rms(total) = 0.36818E+01 rms(broyden)= 0.36816E+01
rms(prec ) = 0.38038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5741
2.9177 1.2277 1.2277 1.3706 0.8851 0.8851 0.9131 0.6184 0.6184 0.5413
0.5413 0.5625 0.5625 0.4949 0.4949 0.2385 0.4076 0.4076 0.3152 0.3152
0.3384 0.3384 0.2752 0.2534 0.2119 0.2119 0.1602 0.1453 0.1252 0.0911
0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13279.10603361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.44281738
PAW double counting = 13658231.74728012-13657579.20306332
entropy T*S EENTRO = 0.01144340
eigenvalues EBANDS = -1891.33793540
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 546.13165516 eV
energy without entropy = 546.12021176 energy(sigma->0) = 546.12784069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) :-0.2301174E+01 (-0.2269697E+00)
number of electron 294.0000022 magnetization 36.5905284
augmentation part -6.0488212 magnetization 18.0076849
Broyden mixing:
rms(total) = 0.32997E+01 rms(broyden)= 0.32982E+01
rms(prec ) = 0.34185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5805
2.9987 1.3114 1.3114 1.3535 0.9258 0.9258 0.6301 0.6301 0.7216 0.6277
0.6277 0.5571 0.5571 0.4969 0.4969 0.2385 0.4125 0.4125 0.4522 0.3133
0.3133 0.3416 0.3416 0.2783 0.2538 0.2119 0.2119 0.1602 0.1453 0.1252
0.0911 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13287.01357017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.30946481
PAW double counting = 13717446.20370378-13716793.86672430
entropy T*S EENTRO = -0.00190242
eigenvalues EBANDS = -1884.37763674
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 543.83048155 eV
energy without entropy = 543.83238397 energy(sigma->0) = 543.83111569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.4469686E+00 (-0.1213691E+00)
number of electron 294.0000026 magnetization 36.3945428
augmentation part -5.9330650 magnetization 17.2834012
Broyden mixing:
rms(total) = 0.32629E+01 rms(broyden)= 0.32624E+01
rms(prec ) = 0.33682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5747
2.9706 1.3371 1.3371 1.3669 0.9165 0.9165 0.6374 0.6374 0.6466 0.6466
0.6483 0.5422 0.5422 0.4909 0.4909 0.2385 0.4396 0.4396 0.4062 0.4062
0.3142 0.3142 0.3520 0.3520 0.2755 0.2536 0.2119 0.2119 0.1602 0.1453
0.1252 0.0911 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13282.84328246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.95610703
PAW double counting = 13729817.16710446-13729164.85883224
entropy T*S EENTRO = 0.01794260
eigenvalues EBANDS = -1887.63267303
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 543.38351296 eV
energy without entropy = 543.36557036 energy(sigma->0) = 543.37753210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.1048496E+01 (-0.5239362E-01)
number of electron 294.0000031 magnetization 36.0235473
augmentation part -5.9337633 magnetization 17.1871392
Broyden mixing:
rms(total) = 0.31526E+01 rms(broyden)= 0.31525E+01
rms(prec ) = 0.32495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5817
2.8805 1.3566 1.3566 1.3770 0.9071 0.9071 0.6454 0.6454 0.7130 0.7130
0.5988 0.5988 0.5969 0.5969 0.4746 0.4746 0.4845 0.4845 0.2385 0.4173
0.4173 0.3137 0.3137 0.3440 0.3440 0.2776 0.2537 0.2119 0.2119 0.1602
0.1453 0.1252 0.0911 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13282.22696719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.06350323
PAW double counting = 13729230.90840986-13728578.61538579
entropy T*S EENTRO = 0.03798129
eigenvalues EBANDS = -1888.40967089
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 542.33501710 eV
energy without entropy = 542.29703582 energy(sigma->0) = 542.32235667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.1898297E+01 (-0.1517610E+00)
number of electron 294.0000045 magnetization 35.6596929
augmentation part -5.8144197 magnetization 17.6333837
Broyden mixing:
rms(total) = 0.28848E+01 rms(broyden)= 0.28841E+01
rms(prec ) = 0.29585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5847
2.9178 1.3615 1.3615 1.2994 0.9123 0.9123 0.7690 0.7690 0.6490 0.6490
0.7641 0.6019 0.6019 0.5323 0.5323 0.5078 0.5078 0.2385 0.5108 0.4201
0.4201 0.3137 0.3137 0.3469 0.3469 0.3269 0.2766 0.2537 0.2119 0.2119
0.1602 0.1453 0.1252 0.0911 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13277.25619187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 217.25592765
PAW double counting = 13704218.19634345-13703565.84831058
entropy T*S EENTRO = 0.06006218
eigenvalues EBANDS = -1893.54825724
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 540.43672018 eV
energy without entropy = 540.37665800 energy(sigma->0) = 540.41669945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) :-0.1266622E+01 (-0.9843756E-01)
number of electron 294.0000054 magnetization 35.6497631
augmentation part -5.7608918 magnetization 18.2219392
Broyden mixing:
rms(total) = 0.27238E+01 rms(broyden)= 0.27232E+01
rms(prec ) = 0.28027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5687
2.9166 1.3610 1.3610 1.2966 0.9126 0.9126 0.7634 0.7634 0.6494 0.6494
0.7614 0.5957 0.5957 0.5347 0.5347 0.5093 0.5093 0.5157 0.2385 0.4201
0.4201 0.3137 0.3137 0.3464 0.3464 0.3010 0.2755 0.2537 0.2119 0.2119
0.1602 0.1453 0.1252 0.0911 0.1015 0.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2278.54128869
-Hartree energ DENC = -13276.57676162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.80729639
PAW double counting = 13725434.31772794-13724781.97599621
entropy T*S EENTRO = 0.06710666
eigenvalues EBANDS = -1895.04642151
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 539.17009825 eV
energy without entropy = 539.10299158 energy(sigma->0) = 539.14772936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------