vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.09.22 16:26:27
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.82 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 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
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.353 0.318 0.624- 57 1.69 43 1.71 85 1.96
2 0.085 0.347 0.590- 103 1.18 83 1.38
3 0.114 0.233 0.960- 78 0.40 102 1.89 53 1.92
4 0.250 0.141 0.415- 14 1.75
5 0.021 0.886 0.041- 127 1.04 18 1.83
6 0.142 0.463 0.826- 38 1.29 110 2.04
7 0.611 0.215 0.606-
8 0.793 0.665 0.152- 71 1.68 39 2.08
9 0.878 0.375 0.123- 71 1.86
10 0.948 0.171 0.423- 29 2.30
11 0.715 0.899 0.999- 20 1.44 84 1.85
12 0.990 0.092 0.819- 62 1.39
13 0.865 0.591 0.411- 27 1.81 113 1.82 41 2.12
14 0.341 0.081 0.376- 4 1.75 73 1.94
15 0.278 0.248 0.854-
16 0.606 0.818 0.329- 25 2.47
17 0.573 0.078 0.359- 73 1.61
18 0.931 0.010 0.061- 5 1.83 52 1.96
19 0.420 0.611 0.531- 79 1.53
20 0.665 0.953 0.962- 11 1.44 87 2.03
21 0.152 0.660 0.384-
22 0.944 0.690 0.916- 32 1.84
23 0.176 0.594 0.169- 54 1.40 30 1.68
24 0.124 0.316 0.269- 99 1.75
25 0.804 0.915 0.328- 16 2.47
26 0.323 0.783 0.879- 65 0.51 72 1.36 55 1.79 50 2.14
27 0.785 0.550 0.457- 41 0.88 113 1.57 13 1.81
28 0.839 0.788 0.244- 86 1.76
29 0.802 0.124 0.470- 10 2.30
30 0.053 0.587 0.140- 23 1.68
31 0.410 0.206 0.964- 53 1.75
32 0.789 0.714 0.899- 111 1.46 22 1.84
33 0.831 0.432 0.809- 135 2.04
34 0.064 0.266 0.754- 90 1.29 70 1.73 109 1.82 62 2.13
35 0.342 0.576 0.091-
36 0.276 0.992 0.539-
37 0.439 0.536 0.629- 100 0.97 94 1.49
38 0.232 0.448 0.850- 6 1.29
39 0.846 0.726 0.094- 8 2.08
40 0.656 0.243 0.050- 47 1.35
41 0.768 0.475 0.450- 27 0.88 113 0.97 74 1.71 13 2.12
42 0.509 0.318 0.846- 107 1.61
43 0.444 0.302 0.666- 129 1.10 1 1.71
44 0.512 0.931 0.104- 68 1.14
45 0.375 0.496 0.738- 46 1.70
46 0.416 0.523 0.688- 45 1.70
47 0.739 0.272 0.078- 40 1.35
48 0.772 0.214 0.390- 56 1.06
49 0.633 0.416 0.051-
50 0.501 0.731 0.862- 72 1.24 26 2.14
51 0.808 0.943 0.154- 63 1.73
52 0.871 0.030 0.005- 18 1.96
53 0.264 0.152 0.965- 31 1.75 3 1.92
54 0.170 0.693 0.196- 23 1.40
55 0.295 0.660 0.913- 106 1.61 26 1.79
56 0.721 0.294 0.389- 48 1.06 74 1.56
57 0.326 0.425 0.588- 100 1.53 1 1.69
58 0.256 0.211 0.735-
59 0.056 0.245 0.525- 83 1.69
60 0.428 0.996 0.736- 97 1.48
61 0.491 0.205 0.807-
62 0.025 0.093 0.778- 12 1.39 34 2.13
63 0.953 0.986 0.164- 51 1.73
64 0.901 0.289 0.054-
65 0.284 0.796 0.872- 26 0.51 72 1.59
66 0.982 0.503 0.885-
67 0.541 0.282 0.401-
68 0.559 0.845 0.114- 44 1.14
69 0.280 0.815 0.684- 104 0.74 134 1.45
70 0.143 0.349 0.718- 34 1.73
71 0.817 0.520 0.141- 8 1.68 9 1.86
72 0.397 0.742 0.849- 50 1.24 26 1.36 65 1.59
73 0.454 0.083 0.331- 128 0.67 17 1.61 14 1.94
74 0.689 0.415 0.410- 113 1.38 56 1.56 41 1.71
75 0.095 0.731 0.591-
76 0.712 0.503 0.961-
77 0.377 0.853 0.023-
78 0.136 0.253 0.966- 3 0.40
79 0.379 0.741 0.531- 19 1.53
80 0.466 0.627 0.156-
81 0.959 0.803 0.380-
82 0.195 0.772 0.968-
83 0.153 0.282 0.563- 2 1.38 59 1.69
84 0.623 0.989 0.035- 11 1.85
85 0.293 0.158 0.612- 1 1.96
86 0.891 0.918 0.220- 28 1.76
87 0.766 0.096 0.947- 20 2.03
88 0.911 0.651 0.296-
89 0.865 0.695 0.675-
90 0.013 0.365 0.764- 34 1.29
91 0.405 0.209 0.106-
92 0.104 0.493 0.638-
93 0.055 0.214 0.050- 95 1.40
94 0.432 0.655 0.608- 100 1.46 37 1.49
95 0.058 0.338 0.053- 93 1.40
96 0.407 0.155 0.213-
97 0.460 0.108 0.757- 60 1.48
98 0.171 0.786 0.466-
99 0.041 0.183 0.266- 122 0.47 24 1.75
100 0.375 0.539 0.609- 37 0.97 94 1.46 57 1.53
101 0.487 0.579 0.960-
102 0.002 0.348 0.941- 3 1.89
103 0.998 0.390 0.604- 2 1.18
104 0.275 0.880 0.688- 69 0.74 134 0.98
105 0.701 0.529 0.574-
106 0.277 0.518 0.908- 55 1.61
107 0.426 0.397 0.876- 42 1.61
108 0.610 0.789 0.596-
109 0.103 0.160 0.713- 34 1.82
110 0.018 0.528 0.786- 6 2.04
111 0.768 0.679 0.856- 32 1.46
112 0.361 0.355 0.033-
113 0.801 0.447 0.424- 41 0.97 74 1.38 27 1.57 13 1.82
114 0.646 0.908 0.708-
115 0.577 0.579 0.086-
116 0.186 0.062 0.306-
117 0.010 0.048 0.674-
118 0.339 0.431 0.472-
119 0.836 0.394 0.860-
120 0.638 0.845 0.455-
121 0.399 0.317 0.275-
122 1.000 0.176 0.267- 99 0.47
123 0.508 0.723 0.228-
124 0.855 0.122 0.679-
125 0.141 0.976 0.523-
126 0.273 0.134 0.054-
127 0.065 0.881 0.069- 5 1.04
128 0.414 0.062 0.317- 73 0.67
129 0.522 0.248 0.657- 43 1.10
130 0.775 0.118 0.002-
131 0.336 0.835 0.822-
132 0.942 0.841 0.948-
133 0.303 0.260 0.260-
134 0.352 0.922 0.689- 104 0.98 69 1.45
135 0.785 0.406 0.748- 33 2.04
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 11.2000000000
C/A-ratio = 2.8928571429
Lattice vectors:
A1 = ( 11.2000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.2000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.4000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4064.2560
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
position of ions in fractional coordinates (direct lattice)
0.353108200 0.318296710 0.623964140
0.084546300 0.346792080 0.590253050
0.113575080 0.233330910 0.959688890
0.250487430 0.141205850 0.414718740
0.020722020 0.885894110 0.041293260
0.141564610 0.463076530 0.826151270
0.610520480 0.214677350 0.605709110
0.793309360 0.664562320 0.152058820
0.878286040 0.374682390 0.122676140
0.948199990 0.171490240 0.423207020
0.714980550 0.899453130 0.998641370
0.989919780 0.092299030 0.818942870
0.865139250 0.591072630 0.410606400
0.340673000 0.081166950 0.375746750
0.278226680 0.248407190 0.854136760
0.606286750 0.818452050 0.329446300
0.573384160 0.078111030 0.358508330
0.930893750 0.009615820 0.061391740
0.419970070 0.610907900 0.530735080
0.664692620 0.953118530 0.962277120
0.151931730 0.659816720 0.384193980
0.944079650 0.689539780 0.916188420
0.176403030 0.594365670 0.169188080
0.123956960 0.315511470 0.269091830
0.804426950 0.915337740 0.327588670
0.322998590 0.782671490 0.878860420
0.784905190 0.549782860 0.456780710
0.838883210 0.787835290 0.244401520
0.802212860 0.124311460 0.470315800
0.052599620 0.587308320 0.140018320
0.410464890 0.205897070 0.964118910
0.788718180 0.713930610 0.899362050
0.831368290 0.431856750 0.808687450
0.064216020 0.265656870 0.753805110
0.341893240 0.575730230 0.090816150
0.275818550 0.992436100 0.538785030
0.438840990 0.536177770 0.628528890
0.232321130 0.448249350 0.850232660
0.846436740 0.726010750 0.094209290
0.656206410 0.242518570 0.049713610
0.767779360 0.475485700 0.450098390
0.508588900 0.318222930 0.845866260
0.444320350 0.301573550 0.665766750
0.512299200 0.931084800 0.103807590
0.375321800 0.496346600 0.737819740
0.416292700 0.523413770 0.688139290
0.739120640 0.272496760 0.078255410
0.771529370 0.214184620 0.389631310
0.633396070 0.416420290 0.050931710
0.500510220 0.731445260 0.862272200
0.807861040 0.942580190 0.154107330
0.870888030 0.030374280 0.005091850
0.263955510 0.152020620 0.965147050
0.170058690 0.692897360 0.195536140
0.294609290 0.660056350 0.913137600
0.721160090 0.294152870 0.388737440
0.325584010 0.424663950 0.588426920
0.255666630 0.210878340 0.735095140
0.056229910 0.244674470 0.524832610
0.427634830 0.996155600 0.735810530
0.491316320 0.204649880 0.807458880
0.025184900 0.093282060 0.777818720
0.953232760 0.986399980 0.164429610
0.901329580 0.288833630 0.054251120
0.284255090 0.795776650 0.872168230
0.981823520 0.502652190 0.884505400
0.541037980 0.282190610 0.400816090
0.558563090 0.844557030 0.113646220
0.280456910 0.815053460 0.683756660
0.143061690 0.349257970 0.718287330
0.816782280 0.519951480 0.140649760
0.397220660 0.741646060 0.848766180
0.454416490 0.083260450 0.330641620
0.689152150 0.414772170 0.409901520
0.095460530 0.730506920 0.591317590
0.711827330 0.502700960 0.960857040
0.377418510 0.853309610 0.023492510
0.135781590 0.253173390 0.966342940
0.378708660 0.741351650 0.530898500
0.465920290 0.626768710 0.155877320
0.958621260 0.803272120 0.379604040
0.194634330 0.772019060 0.968165750
0.152859950 0.281669210 0.562967490
0.623121250 0.988848100 0.034609660
0.293313550 0.157985350 0.611659720
0.891014070 0.918410250 0.219943540
0.766338760 0.096391860 0.946628430
0.911456650 0.651094290 0.295758050
0.865344280 0.695261900 0.675241730
0.013252830 0.364514410 0.764243180
0.404906100 0.209457960 0.106300910
0.104160460 0.493201660 0.637815540
0.054930670 0.213923350 0.049769710
0.432113510 0.655233180 0.608464800
0.057530660 0.338084420 0.053089350
0.407306550 0.155174050 0.213075810
0.459942320 0.107660870 0.757355780
0.171404030 0.785609150 0.466282430
0.041366780 0.183128930 0.266164810
0.374725550 0.538597830 0.608517220
0.486722840 0.579422380 0.960199720
0.001712700 0.347553730 0.941382020
0.998141040 0.390373880 0.604335940
0.275460360 0.879661470 0.688429780
0.700681050 0.529258880 0.573809960
0.276600800 0.518269240 0.908370470
0.426390160 0.397195240 0.876030810
0.609565990 0.789074790 0.595699630
0.103326430 0.159618720 0.713476620
0.018388590 0.528293300 0.785699400
0.768143160 0.678893060 0.856434230
0.361360780 0.355495600 0.033453580
0.801071230 0.446928930 0.424194790
0.645775350 0.907512450 0.707834950
0.576924910 0.579297650 0.085539240
0.185650960 0.061798310 0.306151500
0.009535030 0.048105040 0.674210070
0.339400160 0.430572030 0.472296480
0.835871300 0.394461120 0.860107350
0.637775760 0.845177530 0.454506650
0.399252050 0.316881640 0.274752550
0.999992360 0.176492560 0.266997990
0.507933890 0.722914530 0.227550080
0.854961200 0.121579730 0.679258500
0.141115570 0.976230800 0.523340240
0.273202800 0.134018450 0.054111840
0.064600620 0.880687000 0.069354440
0.413736160 0.062225190 0.317183390
0.522485750 0.248297870 0.657124510
0.774597020 0.117814540 0.002037710
0.336159090 0.835435820 0.821865900
0.942450490 0.841325490 0.948308520
0.302581620 0.259761140 0.260320800
0.351751400 0.922189810 0.689457120
0.784542960 0.406371620 0.748491260
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
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.044642857 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.044642857 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030864198 0.000000000 0.000000000 1.000000000
Length of vectors
0.044642857 0.044642857 0.030864198
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.044643 0.000000 0.000000 1.000000
0.000000 0.044643 0.000000 1.000000
0.044643 0.044643 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 392
number of dos NEDOS = 301 number of ions NIONS = 135
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 501760
max r-space proj IRMAX = 1410 max aug-charges IRDMAX= 4327
dimension x,y,z NGX = 56 NGY = 56 NGZ = 160
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 320
support grid NGXF= 112 NGYF= 112 NGZF= 320
ions per type = 35 80 1 17 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.42 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.26 18.26 52.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.287E-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 10.81 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 648.0000 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 = 0.64E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.11 203.16
Fermi-wavevector in a.u.,A,eV,Ry = 0.887713 1.677535 10.721870 0.788035
Thomas-Fermi vector in A = 2.009048
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
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 : 4064.26
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04464286 0.00000000 0.00000000 0.250
0.00000000 0.04464286 0.00000000 0.250
0.04464286 0.04464286 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.35310820 0.31829671 0.62396414
0.08454630 0.34679208 0.59025305
0.11357508 0.23333091 0.95968889
0.25048743 0.14120585 0.41471874
0.02072202 0.88589411 0.04129326
0.14156461 0.46307653 0.82615127
0.61052048 0.21467735 0.60570911
0.79330936 0.66456232 0.15205882
0.87828604 0.37468239 0.12267614
0.94819999 0.17149024 0.42320702
0.71498055 0.89945313 0.99864137
0.98991978 0.09229903 0.81894287
0.86513925 0.59107263 0.41060640
0.34067300 0.08116695 0.37574675
0.27822668 0.24840719 0.85413676
0.60628675 0.81845205 0.32944630
0.57338416 0.07811103 0.35850833
0.93089375 0.00961582 0.06139174
0.41997007 0.61090790 0.53073508
0.66469262 0.95311853 0.96227712
0.15193173 0.65981672 0.38419398
0.94407965 0.68953978 0.91618842
0.17640303 0.59436567 0.16918808
0.12395696 0.31551147 0.26909183
0.80442695 0.91533774 0.32758867
0.32299859 0.78267149 0.87886042
0.78490519 0.54978286 0.45678071
0.83888321 0.78783529 0.24440152
0.80221286 0.12431146 0.47031580
0.05259962 0.58730832 0.14001832
0.41046489 0.20589707 0.96411891
0.78871818 0.71393061 0.89936205
0.83136829 0.43185675 0.80868745
0.06421602 0.26565687 0.75380511
0.34189324 0.57573023 0.09081615
0.27581855 0.99243610 0.53878503
0.43884099 0.53617777 0.62852889
0.23232113 0.44824935 0.85023266
0.84643674 0.72601075 0.09420929
0.65620641 0.24251857 0.04971361
0.76777936 0.47548570 0.45009839
0.50858890 0.31822293 0.84586626
0.44432035 0.30157355 0.66576675
0.51229920 0.93108480 0.10380759
0.37532180 0.49634660 0.73781974
0.41629270 0.52341377 0.68813929
0.73912064 0.27249676 0.07825541
0.77152937 0.21418462 0.38963131
0.63339607 0.41642029 0.05093171
0.50051022 0.73144526 0.86227220
0.80786104 0.94258019 0.15410733
0.87088803 0.03037428 0.00509185
0.26395551 0.15202062 0.96514705
0.17005869 0.69289736 0.19553614
0.29460929 0.66005635 0.91313760
0.72116009 0.29415287 0.38873744
0.32558401 0.42466395 0.58842692
0.25566663 0.21087834 0.73509514
0.05622991 0.24467447 0.52483261
0.42763483 0.99615560 0.73581053
0.49131632 0.20464988 0.80745888
0.02518490 0.09328206 0.77781872
0.95323276 0.98639998 0.16442961
0.90132958 0.28883363 0.05425112
0.28425509 0.79577665 0.87216823
0.98182352 0.50265219 0.88450540
0.54103798 0.28219061 0.40081609
0.55856309 0.84455703 0.11364622
0.28045691 0.81505346 0.68375666
0.14306169 0.34925797 0.71828733
0.81678228 0.51995148 0.14064976
0.39722066 0.74164606 0.84876618
0.45441649 0.08326045 0.33064162
0.68915215 0.41477217 0.40990152
0.09546053 0.73050692 0.59131759
0.71182733 0.50270096 0.96085704
0.37741851 0.85330961 0.02349251
0.13578159 0.25317339 0.96634294
0.37870866 0.74135165 0.53089850
0.46592029 0.62676871 0.15587732
0.95862126 0.80327212 0.37960404
0.19463433 0.77201906 0.96816575
0.15285995 0.28166921 0.56296749
0.62312125 0.98884810 0.03460966
0.29331355 0.15798535 0.61165972
0.89101407 0.91841025 0.21994354
0.76633876 0.09639186 0.94662843
0.91145665 0.65109429 0.29575805
0.86534428 0.69526190 0.67524173
0.01325283 0.36451441 0.76424318
0.40490610 0.20945796 0.10630091
0.10416046 0.49320166 0.63781554
0.05493067 0.21392335 0.04976971
0.43211351 0.65523318 0.60846480
0.05753066 0.33808442 0.05308935
0.40730655 0.15517405 0.21307581
0.45994232 0.10766087 0.75735578
0.17140403 0.78560915 0.46628243
0.04136678 0.18312893 0.26616481
0.37472555 0.53859783 0.60851722
0.48672284 0.57942238 0.96019972
0.00171270 0.34755373 0.94138202
0.99814104 0.39037388 0.60433594
0.27546036 0.87966147 0.68842978
0.70068105 0.52925888 0.57380996
0.27660080 0.51826924 0.90837047
0.42639016 0.39719524 0.87603081
0.60956599 0.78907479 0.59569963
0.10332643 0.15961872 0.71347662
0.01838859 0.52829330 0.78569940
0.76814316 0.67889306 0.85643423
0.36136078 0.35549560 0.03345358
0.80107123 0.44692893 0.42419479
0.64577535 0.90751245 0.70783495
0.57692491 0.57929765 0.08553924
0.18565096 0.06179831 0.30615150
0.00953503 0.04810504 0.67421007
0.33940016 0.43057203 0.47229648
0.83587130 0.39446112 0.86010735
0.63777576 0.84517753 0.45450665
0.39925205 0.31688164 0.27475255
0.99999236 0.17649256 0.26699799
0.50793389 0.72291453 0.22755008
0.85496120 0.12157973 0.67925850
0.14111557 0.97623080 0.52334024
0.27320280 0.13401845 0.05411184
0.06460062 0.88068700 0.06935444
0.41373616 0.06222519 0.31718339
0.52248575 0.24829787 0.65712451
0.77459702 0.11781454 0.00203771
0.33615909 0.83543582 0.82186590
0.94245049 0.84132549 0.94830852
0.30258162 0.25976114 0.26032080
0.35175140 0.92218981 0.68945712
0.78454296 0.40637162 0.74849126
position of ions in cartesian coordinates (Angst):
3.95481184 3.56492315 20.21643814
0.94691856 3.88407130 19.12419882
1.27204090 2.61330619 31.09392004
2.80545922 1.58150552 13.43688718
0.23208662 9.92201403 1.33790162
1.58552363 5.18645714 26.76730115
6.83782938 2.40438632 19.62497516
8.88506483 7.44309798 4.92670577
9.83680365 4.19644277 3.97470694
10.61983989 1.92069069 13.71190745
8.00778216 10.07387506 32.35598039
11.08710154 1.03374914 26.53374899
9.68955960 6.62001346 13.30364736
3.81553760 0.90906984 12.17419470
3.11613882 2.78216053 27.67403102
6.79041160 9.16666296 10.67406012
6.42190259 0.87484354 11.61566989
10.42601000 0.10769718 1.98909238
4.70366478 6.84216848 17.19581659
7.44455734 10.67492754 31.17777869
1.70163538 7.38994726 12.44788495
10.57369208 7.72284554 29.68450481
1.97571394 6.65689550 5.48169379
1.38831795 3.53372846 8.71857529
9.00958184 10.25178269 10.61387291
3.61758421 8.76592069 28.47507761
8.79093813 6.15756803 14.79969500
9.39549195 8.82375525 7.91860925
8.98478403 1.39228835 15.23823192
0.58911574 6.57785318 4.53659357
4.59720677 2.30604718 31.23745268
8.83364362 7.99602283 29.13933042
9.31132485 4.83679560 26.20147338
0.71921942 2.97535694 24.42328556
3.82920429 6.44817858 2.94244326
3.08916776 11.11528432 17.45663497
4.91501909 6.00519102 20.36433604
2.60199666 5.02039272 27.54753818
9.48009149 8.13132040 3.05238100
7.34951179 2.71620798 1.61072096
8.59912883 5.32543984 14.58318784
5.69619568 3.56409682 27.40606682
4.97638792 3.37762376 21.57084270
5.73775104 10.42814976 3.36336592
4.20360416 5.55908192 23.90535958
4.66247824 5.86223422 22.29571300
8.27815117 3.05196371 2.53547528
8.64112894 2.39886774 12.62405444
7.09403598 4.66390725 1.65018740
5.60571446 8.19218691 27.93761928
9.04804365 10.55689813 4.99307749
9.75394594 0.34019194 0.16497594
2.95630171 1.70263094 31.27076442
1.90465733 7.76045043 6.33537094
3.29962405 7.39263112 29.58565824
8.07699301 3.29451214 12.59509306
3.64654091 4.75623624 19.06503221
2.86346626 2.36183741 23.81708254
0.62977499 2.74035406 17.00457656
4.78951010 11.15694272 23.84026117
5.50274278 2.29207866 26.16166771
0.28207088 1.04475907 25.20132653
10.67620691 11.04767978 5.32751936
10.09489130 3.23493666 1.75773629
3.18365701 8.91269848 28.25825065
10.99642342 5.62970453 28.65797496
6.05962538 3.16053483 12.98644132
6.25590661 9.45903874 3.68213753
3.14111739 9.12859875 22.15371578
1.60229093 3.91168926 23.27250949
9.14796154 5.82345658 4.55705222
4.44887139 8.30643587 27.50002423
5.08946469 0.93251704 10.71278849
7.71850408 4.64544830 13.28080925
1.06915794 8.18167750 19.15868992
7.97246610 5.63025075 31.13176810
4.22708731 9.55706763 0.76115732
1.52075381 2.83554197 31.30951126
4.24153699 8.30313848 17.20111140
5.21830725 7.01980955 5.05042517
10.73655811 8.99664774 12.29917090
2.17990450 8.64661347 31.36857030
1.71203144 3.15469515 18.24014668
6.97895800 11.07509872 1.12135298
3.28511176 1.76943592 19.81777493
9.97935758 10.28619480 7.12617070
8.58299411 1.07958883 30.67076113
10.20831448 7.29225605 9.58256082
9.69185594 7.78693328 21.87783205
0.14843170 4.08256139 24.76147903
4.53494832 2.34592915 3.44414948
1.16659715 5.52385859 20.66522350
0.61522350 2.39594152 1.61253860
4.83967131 7.33861162 19.71425952
0.64434339 3.78654550 1.72009494
4.56183336 1.73794936 6.90365624
5.15135398 1.20580174 24.53832727
1.91972514 8.79882248 15.10755073
0.46330794 2.05104402 8.62373984
4.19692616 6.03229570 19.71595793
5.45129581 6.48953066 31.11047093
0.01918224 3.89260178 30.50077745
11.17917965 4.37218746 19.58048446
3.08515603 9.85220846 22.30512487
7.84762776 5.92769946 18.59144270
3.09792896 5.80461549 29.43120323
4.77556979 4.44858669 28.38339824
6.82713909 8.83763765 19.30066801
1.15725602 1.78772966 23.11664249
0.20595221 5.91688496 25.45666056
8.60320339 7.60360227 27.74846905
4.04724074 3.98155072 1.08389599
8.97199778 5.00560402 13.74391120
7.23268392 10.16413944 22.93385238
6.46155899 6.48813368 2.77147138
2.07929075 0.69214107 9.91930860
0.10679234 0.53877645 21.84440627
3.80128179 4.82240674 15.30240595
9.36175856 4.41796454 27.86747814
7.14308851 9.46598834 14.72601546
4.47162296 3.54907437 8.90198262
11.19991443 1.97671667 8.65073488
5.68885957 8.09664274 7.37262259
9.57556544 1.36169298 22.00797540
1.58049438 10.93378496 16.95622378
3.05987136 1.50100664 1.75322362
0.72352694 9.86369440 2.24708386
4.63384499 0.69692213 10.27674184
5.85184040 2.78093614 21.29083412
8.67548662 1.31952285 0.06602180
3.76498181 9.35688118 26.62845516
10.55544549 9.42284549 30.72519605
3.38891414 2.90932477 8.43439392
3.93961568 10.32852587 22.33841069
8.78688115 4.55136214 24.25111682
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 73817
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 73840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 73840
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 73844
maximum and minimum number of plane-waves per node : 73844 73817
maximum number of plane-waves: 73844
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 52
IXMIN= -18 IYMIN= -18 IZMIN= -52
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 210 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 650603. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13896. kBytes
fftplans : 35868. kBytes
grid : 100803. kBytes
one-center: 414. kBytes
wavefun : 469622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =105
(NGX =112 NGY =112 NGZ =320)
gives a total of 143745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 648.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 1031 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.111
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.5832356E+04 (-0.2418512E+05)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -36826.56084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1885.71074928
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.01904543
eigenvalues EBANDS = -2415.70186019
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5832.35593950 eV
energy without entropy = 5832.37498493 energy(sigma->0) = 5832.36228797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.4881013E+04 (-0.4698785E+04)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -36826.56084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1885.71074928
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.02470316
eigenvalues EBANDS = -7296.70933885
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.34280311 eV
energy without entropy = 951.36750627 energy(sigma->0) = 951.35103750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.8303671E+03 (-0.7809487E+03)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -36826.56084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1885.71074928
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.03174030
eigenvalues EBANDS = -8127.13285687
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.97572854 eV
energy without entropy = 120.94398825 energy(sigma->0) = 120.96514844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.4907122E+02 (-0.4527527E+02)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -36826.56084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1885.71074928
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.13558126
eigenvalues EBANDS = -8176.30792272
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.90450366 eV
energy without entropy = 71.76892240 energy(sigma->0) = 71.85930991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.2300578E+01 (-0.2173796E+01)
number of electron 648.0000299 magnetization
augmentation part 51.4779137 magnetization
Broyden mixing:
rms(total) = 0.48132E+03 rms(broyden)= 0.48131E+03
rms(prec ) = 0.48133E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -36826.56084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1885.71074928
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.17136888
eigenvalues EBANDS = -8178.64428842
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.60392558 eV
energy without entropy = 69.43255670 energy(sigma->0) = 69.54680262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.3997829E+03 (-0.3210434E+03)
number of electron 648.0000178 magnetization
augmentation part 25.7235965 magnetization
Broyden mixing:
rms(total) = 0.22543E+03 rms(broyden)= 0.22543E+03
rms(prec ) = 0.22572E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8563
1.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -38748.36504178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.58207977
PAW double counting = 16971130.97874897-16970692.40183901
entropy T*S EENTRO = 0.04586538
eigenvalues EBANDS = -6714.50891307
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.17896016 eV
energy without entropy = -330.22482554 energy(sigma->0) = -330.19424862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5520
total energy-change (2. order) :-0.1214322E+05 (-0.1525970E+05)
number of electron 648.0000386 magnetization
augmentation part 34.4713601 magnetization
Broyden mixing:
rms(total) = 0.88631E+02 rms(broyden)= 0.88628E+02
rms(prec ) = 0.97016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
2.0323 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -33916.63445945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1869.05285512
PAW double counting = 57570829.26148114-57570396.96088132
entropy T*S EENTRO = 0.01516588
eigenvalues EBANDS = -23575.62345647
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12473.39915551 eV
energy without entropy = -12473.41432139 energy(sigma->0) = -12473.40421080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4880
total energy-change (2. order) : 0.1096664E+05 (-0.4776766E+04)
number of electron 648.0000402 magnetization
augmentation part 48.0505654 magnetization
Broyden mixing:
rms(total) = 0.90267E+02 rms(broyden)= 0.90265E+02
rms(prec ) = 0.91937E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
1.7999 0.3916 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -34453.58602376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.41404500
PAW double counting = 65473973.60638630-65473537.17926614
entropy T*S EENTRO = -0.02538572
eigenvalues EBANDS = -11996.47516233
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1506.75526706 eV
energy without entropy = -1506.72988134 energy(sigma->0) = -1506.74680516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.7705931E+03 (-0.1580764E+04)
number of electron 648.0000356 magnetization
augmentation part 54.3768589 magnetization
Broyden mixing:
rms(total) = 0.92383E+02 rms(broyden)= 0.92382E+02
rms(prec ) = 0.93225E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
1.7926 0.4592 0.4592 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -35307.11837615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.11091034
PAW double counting = 57059155.51609189-57058720.08736546
entropy T*S EENTRO = 0.04680696
eigenvalues EBANDS = -10399.12039713
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -736.16218996 eV
energy without entropy = -736.20899692 energy(sigma->0) = -736.17779228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.5005801E+03 (-0.4155815E+03)
number of electron 648.0000339 magnetization
augmentation part 59.7118547 magnetization
Broyden mixing:
rms(total) = 0.75194E+02 rms(broyden)= 0.75193E+02
rms(prec ) = 0.76424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
1.7561 0.5225 0.5225 0.1269 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -35301.71484440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1816.20679363
PAW double counting = 57162670.60435130-57162235.11245850
entropy T*S EENTRO = -0.09245182
eigenvalues EBANDS = -10904.12384806
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1236.74231826 eV
energy without entropy = -1236.64986644 energy(sigma->0) = -1236.71150099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.3198576E+03 (-0.6169917E+03)
number of electron 648.0000351 magnetization
augmentation part 52.4077642 magnetization
Broyden mixing:
rms(total) = 0.69738E+02 rms(broyden)= 0.69735E+02
rms(prec ) = 0.70544E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6553
1.8601 0.6394 0.6394 0.5375 0.1173 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -36548.88490016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1895.97901346
PAW double counting = 57374173.46392305-57373757.48794208
entropy T*S EENTRO = 0.01054932
eigenvalues EBANDS = -9397.45548414
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -916.88470096 eV
energy without entropy = -916.89525028 energy(sigma->0) = -916.88821740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.1981794E+02 (-0.4281722E+03)
number of electron 648.0000039 magnetization
augmentation part 37.9254869 magnetization
Broyden mixing:
rms(total) = 0.10343E+03 rms(broyden)= 0.10343E+03
rms(prec ) = 0.10387E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
2.0000 0.7546 0.6780 0.6780 0.3279 0.1189 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -38917.50428086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2007.95787814
PAW double counting = 57880694.47593337-57880299.78707692
entropy T*S EENTRO = 0.01620562
eigenvalues EBANDS = -7139.35144080
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -936.70264188 eV
energy without entropy = -936.71884749 energy(sigma->0) = -936.70804375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) :-0.6646406E+04 (-0.5513101E+04)
number of electron 648.0000496 magnetization
augmentation part 33.9276398 magnetization
Broyden mixing:
rms(total) = 0.98012E+02 rms(broyden)= 0.97990E+02
rms(prec ) = 0.99059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
2.0101 0.7588 0.6832 0.6832 0.3169 0.1189 0.1252 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39700.63120259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2093.49048472
PAW double counting = 60770995.50417073-60770620.07451000
entropy T*S EENTRO = 0.00830532
eigenvalues EBANDS = -13068.89559364
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7583.10820588 eV
energy without entropy = -7583.11651120 energy(sigma->0) = -7583.11097432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.5562426E+04 (-0.6782422E+03)
number of electron 648.0000576 magnetization
augmentation part 33.7428704 magnetization
Broyden mixing:
rms(total) = 0.86223E+02 rms(broyden)= 0.86208E+02
rms(prec ) = 0.87314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
2.3859 1.0228 0.6318 0.6318 0.3645 0.3645 0.1191 0.1284 0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39885.35174906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2109.66098641
PAW double counting = 60888391.56482276-60888018.28094012
entropy T*S EENTRO = -0.06847812
eigenvalues EBANDS = -7335.69703665
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2020.68225521 eV
energy without entropy = -2020.61377709 energy(sigma->0) = -2020.65942917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.1089919E+08 (-0.6824083E+07)
number of electron 648.0002118 magnetization
augmentation part 23.3752176 magnetization
Broyden mixing:
rms(total) = 0.15676E+03 rms(broyden)= 0.15676E+03
rms(prec ) = 0.15725E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5448
1.3630 1.3630 0.5999 0.5999 0.4798 0.4798 0.1190 0.2516 0.1287 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -41997.65438460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2245.51201147
PAW double counting = 63828463.00603119-63821880.50394366
entropy T*S EENTRO = 0.00939251
eigenvalues EBANDS = -10910756.00658931
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10901208.14734283 eV
energy without entropy =-10901208.15673533 energy(sigma->0) =-10901208.15047366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) : 0.1090014E+08 (-0.2061108E+04)
number of electron 648.0000252 magnetization
augmentation part 29.2926975 magnetization
Broyden mixing:
rms(total) = 0.56280E+02 rms(broyden)= 0.56272E+02
rms(prec ) = 0.58449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5363
1.2986 1.2986 0.6601 0.6601 0.5958 0.5958 0.1190 0.2828 0.1975 0.1272
0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39492.59070929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2073.88250798
PAW double counting = 50715877.62384555-50715493.76911245
entropy T*S EENTRO = -0.01972596
eigenvalues EBANDS = -6749.87787448
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1067.26092907 eV
energy without entropy = -1067.24120310 energy(sigma->0) = -1067.25435375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.2272255E+03 (-0.2617427E+03)
number of electron 648.0001211 magnetization
augmentation part 37.3420226 magnetization
Broyden mixing:
rms(total) = 0.51254E+02 rms(broyden)= 0.51253E+02
rms(prec ) = 0.52133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5498
1.4591 1.4591 0.6147 0.6147 0.6547 0.6547 0.1190 0.3220 0.2543 0.2543
0.1277 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -38925.55349886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2037.52557306
PAW double counting = 48337194.11962102-48336804.76784207
entropy T*S EENTRO = -0.00250326
eigenvalues EBANDS = -7058.84691104
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.03542156 eV
energy without entropy = -840.03291830 energy(sigma->0) = -840.03458714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.5064774E+02 (-0.4525394E+02)
number of electron 647.9999217 magnetization
augmentation part 35.9588597 magnetization
Broyden mixing:
rms(total) = 0.60327E+02 rms(broyden)= 0.60327E+02
rms(prec ) = 0.61263E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5512
1.5969 1.5969 0.6447 0.6447 0.6354 0.6354 0.1190 0.3413 0.2904 0.2904
0.1274 0.1797 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39138.12153603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2051.59138753
PAW double counting = 48793479.38580436-48793092.91683989
entropy T*S EENTRO = -0.07809937
eigenvalues EBANDS = -6908.03401424
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -890.68315806 eV
energy without entropy = -890.60505869 energy(sigma->0) = -890.65712493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.6482959E+03 (-0.2853935E+03)
number of electron 647.9999795 magnetization
augmentation part 33.9393909 magnetization
Broyden mixing:
rms(total) = 0.69637E+02 rms(broyden)= 0.69602E+02
rms(prec ) = 0.70325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5217
1.6059 1.6059 0.6629 0.6629 0.6364 0.6364 0.1190 0.3443 0.2913 0.2913
0.1684 0.1271 0.0632 0.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39384.97578027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2068.31355462
PAW double counting = 49652842.48193047-49652460.94007901
entropy T*S EENTRO = -0.13760132
eigenvalues EBANDS = -7321.21127183
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.97910775 eV
energy without entropy = -1538.84150643 energy(sigma->0) = -1538.93324064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.8479700E+03 (-0.5056334E+03)
number of electron 648.0000103 magnetization
augmentation part 35.9575841 magnetization
Broyden mixing:
rms(total) = 0.66422E+02 rms(broyden)= 0.66419E+02
rms(prec ) = 0.67167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5080
1.5926 1.5926 0.6802 0.6802 0.6496 0.6496 0.1190 0.3424 0.3165 0.3165
0.1738 0.1274 0.1583 0.1583 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39426.63612388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2075.09492899
PAW double counting = 50097824.00995611-50097442.04720523
entropy T*S EENTRO = -0.18381078
eigenvalues EBANDS = -8134.67694338
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2386.94905858 eV
energy without entropy = -2386.76524780 energy(sigma->0) = -2386.88778832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.1267310E+04 (-0.5440317E+03)
number of electron 648.0000757 magnetization
augmentation part 35.1831894 magnetization
Broyden mixing:
rms(total) = 0.54762E+02 rms(broyden)= 0.54729E+02
rms(prec ) = 0.55631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
1.6379 1.6379 0.8190 0.8190 0.5717 0.5717 0.4264 0.4264 0.1190 0.3080
0.1891 0.1891 0.1276 0.1492 0.1492 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39388.65970009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2074.85526859
PAW double counting = 50410912.68839192-50410530.53604343
entropy T*S EENTRO = 0.01344932
eigenvalues EBANDS = -6905.49098447
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1119.63947856 eV
energy without entropy = -1119.65292788 energy(sigma->0) = -1119.64396167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2605033E+02 (-0.1800362E+02)
number of electron 648.0000493 magnetization
augmentation part 34.2794883 magnetization
Broyden mixing:
rms(total) = 0.41478E+02 rms(broyden)= 0.41475E+02
rms(prec ) = 0.42587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5122
1.6245 1.6245 0.9534 0.9534 0.5340 0.5340 0.4557 0.4557 0.1190 0.3140
0.2373 0.2373 0.1668 0.1274 0.1534 0.1534 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39524.91148942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2079.39514170
PAW double counting = 51871429.07346593-51871049.38259134
entropy T*S EENTRO = -0.25310535
eigenvalues EBANDS = -6797.10136536
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.68980426 eV
energy without entropy = -1145.43669891 energy(sigma->0) = -1145.60543581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.1723692E+03 (-0.1259101E+02)
number of electron 648.0000149 magnetization
augmentation part 36.1652191 magnetization
Broyden mixing:
rms(total) = 0.45934E+02 rms(broyden)= 0.45934E+02
rms(prec ) = 0.46991E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5344
1.7728 1.7728 1.0549 1.0549 0.5161 0.5161 0.5096 0.5096 0.1190 0.3761
0.2814 0.2814 0.1935 0.1745 0.1275 0.1479 0.1479 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39437.41418240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2075.73641311
PAW double counting = 52921533.80952840-52921152.54290043
entropy T*S EENTRO = 0.07338825
eigenvalues EBANDS = -6710.47302005
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -973.32063355 eV
energy without entropy = -973.39402179 energy(sigma->0) = -973.34509630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.8622136E+02 (-0.5832311E+01)
number of electron 647.9999226 magnetization
augmentation part 33.3548042 magnetization
Broyden mixing:
rms(total) = 0.48218E+02 rms(broyden)= 0.48218E+02
rms(prec ) = 0.49071E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5323
1.8676 1.8676 1.0926 1.0926 0.5443 0.5443 0.4890 0.4890 0.1190 0.3604
0.2941 0.2941 0.2046 0.2046 0.1275 0.1620 0.1484 0.1484 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39627.48389489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2085.37116689
PAW double counting = 54597236.58543008-54596855.72057500
entropy T*S EENTRO = -0.25547088
eigenvalues EBANDS = -6443.08606825
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -887.09927247 eV
energy without entropy = -886.84380159 energy(sigma->0) = -887.01411551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.2234043E+03 (-0.3159314E+02)
number of electron 648.0000219 magnetization
augmentation part 35.0047660 magnetization
Broyden mixing:
rms(total) = 0.49957E+02 rms(broyden)= 0.49957E+02
rms(prec ) = 0.50883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
2.0819 1.8577 1.1280 1.1280 0.5796 0.5796 0.5065 0.5065 0.1190 0.3159
0.3159 0.3178 0.2472 0.2472 0.1478 0.1478 0.1275 0.1625 0.1625 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39677.06491771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2090.66492799
PAW double counting = 55448847.66764072-55448467.10974447
entropy T*S EENTRO = -0.00491273
eigenvalues EBANDS = -6175.33807331
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -663.69493992 eV
energy without entropy = -663.69002719 energy(sigma->0) = -663.69330235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) :-0.2120445E+11 (-0.1390348E+11)
number of electron 642.9165771 magnetization
augmentation part 18.0744069 magnetization
Broyden mixing:
rms(total) = 0.15789E+03 rms(broyden)= 0.15789E+03
rms(prec ) = 0.15872E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5153
2.3962 1.6150 1.1325 1.1325 0.5758 0.5758 0.5104 0.5104 0.1190 0.3149
0.3149 0.3070 0.2514 0.2514 0.1479 0.1479 0.1275 0.1626 0.1626 0.0632
0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39773.49137030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.71575933
PAW double counting = 56518693.25113989-56518318.27166053
entropy T*S EENTRO = 0.02170431
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 5720
total energy-change (2. order) :-0.7007688E+16 (-0.6940260E+16)
number of electron 642.5510958 magnetization
augmentation part 10.6636851 magnetization
Broyden mixing:
rms(total) = 0.72451E+03 rms(broyden)= 0.72450E+03
rms(prec ) = 0.72481E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4892
2.3435 1.5577 1.1433 1.1433 0.5819 0.5819 0.5191 0.5191 0.1190 0.3161
0.3161 0.3036 0.2490 0.2490 0.1479 0.1479 0.1275 0.1627 0.1627 0.0632
0.0062 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39814.88396207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.47361929
PAW double counting = 56852173.08793931-56596003.50826066
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.7007709E+16 (-0.7562346E+05)
number of electron 640.5059292 magnetization
augmentation part 29.1834428 magnetization
Broyden mixing:
rms(total) = 0.19287E+03 rms(broyden)= 0.19284E+03
rms(prec ) = 0.19448E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4683
2.3995 1.5324 1.1331 1.1331 0.5780 0.5780 0.5219 0.5219 0.3178 0.3178
0.1190 0.2968 0.2499 0.2499 0.1478 0.1478 0.1275 0.1632 0.1632 0.0632
0.0039 0.0039 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39763.81163381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.77075876
PAW double counting = 56871648.79355740-56871271.06431831
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = -447036.43249779
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441602.25109521 eV
energy without entropy = -441602.25399416 energy(sigma->0) = -441602.25206153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3367533E+06 (-0.6533031E+06)
number of electron 593.7746597 magnetization
augmentation part 40.7394755 magnetization
Broyden mixing:
rms(total) = 0.20188E+03 rms(broyden)= 0.20171E+03
rms(prec ) = 0.20574E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4493
2.4689 1.4869 1.1319 1.1319 0.5734 0.5734 0.5209 0.5209 0.3160 0.3160
0.1190 0.2939 0.2501 0.2501 0.1635 0.1635 0.1275 0.1477 0.1477 0.0632
0.0066 0.0066 0.0004 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39827.48528373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.33866328
PAW double counting = 57047375.44747146-57046998.56906986
entropy T*S EENTRO = 0.00508360
eigenvalues EBANDS = -783722.79903601
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -778355.57203167 eV
energy without entropy = -778355.57711528 energy(sigma->0) = -778355.57372621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.1144071E+08 (-0.1156795E+08)
number of electron 541.6614348 magnetization
augmentation part 23.0671619 magnetization
Broyden mixing:
rms(total) = 0.15647E+03 rms(broyden)= 0.15644E+03
rms(prec ) = 0.15997E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4313
2.4694 1.4862 1.1320 1.1320 0.5733 0.5733 0.5209 0.5209 0.3160 0.3160
0.1190 0.2939 0.2500 0.2500 0.1477 0.1477 0.1634 0.1634 0.1275 0.0632
0.0066 0.0066 0.0029 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39865.14298702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2077.53274414
PAW double counting = 57074725.41736870-57074347.72038960
entropy T*S EENTRO = -0.02519983
eigenvalues EBANDS = -12224370.90147787
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12219063.34980190 eV
energy without entropy =-12219063.32460207 energy(sigma->0) =-12219063.34140196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.1049307E+10 (-0.7999037E+09)
number of electron 561.4136888 magnetization
augmentation part 26.2094025 magnetization
Broyden mixing:
rms(total) = 0.14883E+03 rms(broyden)= 0.14883E+03
rms(prec ) = 0.15214E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4138
2.2516 1.6693 1.1281 1.1281 0.5775 0.5775 0.5118 0.5118 0.3148 0.3148
0.1190 0.2899 0.2561 0.2561 0.1624 0.1624 0.1275 0.1479 0.1479 0.0632
0.0119 0.0119 0.0073 0.0073 0.0027 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39823.58488198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2003.06665429
PAW double counting = 56972548.51587983-56972172.35382947
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.9731479E+09 (-0.5747702E+06)
number of electron 438.3895209 magnetization
augmentation part 30.4800494 magnetization
Broyden mixing:
rms(total) = 0.17092E+03 rms(broyden)= 0.17088E+03
rms(prec ) = 0.17543E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3998
2.2225 1.7009 1.1229 1.1229 0.5761 0.5761 0.5159 0.5159 0.3137 0.3137
0.1190 0.2847 0.2597 0.2597 0.1485 0.1485 0.1275 0.1609 0.1609 0.0632
0.0303 0.0191 0.0093 0.0093 0.0097 0.0004 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39357.02365217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1994.07209009
PAW double counting = 54790848.85517461-54790470.36457784
entropy T*S EENTRO = 0.01077493
eigenvalues EBANDS = -88383701.43812594
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88377968.39817674 eV
energy without entropy =-88377968.40895167 energy(sigma->0) =-88377968.40176839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.3537337E+09 (-0.8997377E+07)
number of electron 388.9371767 magnetization
augmentation part 27.3087349 magnetization
Broyden mixing:
rms(total) = 0.17902E+03 rms(broyden)= 0.17901E+03
rms(prec ) = 0.18349E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3862
2.2356 1.6929 1.1224 1.1224 0.5763 0.5763 0.5161 0.5161 0.3139 0.3139
0.1190 0.2841 0.2604 0.2604 0.1483 0.1483 0.1611 0.1611 0.1275 0.0632
0.0232 0.0198 0.0198 0.0095 0.0095 0.0090 0.0027 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39375.29741280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1889.90989995
PAW double counting = 54665390.80552006-54665012.58219134
entropy T*S EENTRO = -0.01294176
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.1121262E+10 (-0.1901327E+08)
number of electron 371.9175326 magnetization
augmentation part 24.9026285 magnetization
Broyden mixing:
rms(total) = 0.18699E+03 rms(broyden)= 0.18698E+03
rms(prec ) = 0.19132E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
2.2357 1.6918 1.1224 1.1224 0.5763 0.5763 0.5162 0.5162 0.3139 0.3139
0.1190 0.2839 0.2604 0.2604 0.1483 0.1483 0.1611 0.1611 0.1275 0.0632
0.0231 0.0200 0.0200 0.0095 0.0095 0.0091 0.0027 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39369.49819568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1846.37446192
PAW double counting = 54652674.88950668-54652296.50823004
entropy T*S EENTRO = 0.00070586
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.8251780E+10 (-0.1285940E+05)
number of electron 371.3610660 magnetization
augmentation part 20.3704575 magnetization
Broyden mixing:
rms(total) = 0.20317E+03 rms(broyden)= 0.20316E+03
rms(prec ) = 0.20701E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
2.1247 1.8425 1.1138 1.1138 0.5728 0.5728 0.5096 0.5096 0.3135 0.3135
0.2721 0.2641 0.2641 0.1190 0.1486 0.1486 0.1602 0.1602 0.1275 0.0632
0.0324 0.0268 0.0136 0.0092 0.0095 0.0095 0.0065 0.0065 0.0004 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39361.75375500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1825.33472319
PAW double counting = 54649899.29096189-54649520.94982820
entropy T*S EENTRO = -0.03020790
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 5368
total energy-change (2. order) :-0.2562389E+14 (-0.1216282E+14)
number of electron 624.9853286 magnetization
augmentation part 7.5731609 magnetization
Broyden mixing:
rms(total) = 0.18615E+03 rms(broyden)= 0.18596E+03
rms(prec ) = 0.18833E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3524
2.3653 1.6865 1.1131 1.1131 0.5700 0.5700 0.5089 0.5089 0.3134 0.3134
0.2760 0.2615 0.2615 0.1190 0.1486 0.1486 0.1600 0.1600 0.1275 0.0632
0.0285 0.0271 0.0271 0.0098 0.0098 0.0080 0.0080 0.0093 0.0055 0.0004
0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39409.63794342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.60619752
PAW double counting = 53883927.82350067-53883549.60801145
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.2561882E+14 (-0.1333060E+11)
number of electron 535.2013106 magnetization
augmentation part 15.0298987 magnetization
Broyden mixing:
rms(total) = 0.16397E+03 rms(broyden)= 0.16394E+03
rms(prec ) = 0.16757E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3393
2.1737 1.7055 1.1239 1.1239 0.5626 0.5626 0.5254 0.5254 0.3163 0.3163
0.2677 0.2677 0.2547 0.1190 0.1473 0.1473 0.1634 0.1634 0.1275 0.0632
0.0465 0.0318 0.0315 0.0315 0.0100 0.0100 0.0106 0.0106 0.0093 0.0069
0.0027 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39569.25126612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2063.71124213
PAW double counting = 54819929.21934999-54819557.09412547
entropy T*S EENTRO = -0.01141026
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.1487878E+11 (-0.6749942E+05)
number of electron 518.4124478 magnetization
augmentation part 12.9157332 magnetization
Broyden mixing:
rms(total) = 0.18436E+03 rms(broyden)= 0.18435E+03
rms(prec ) = 0.18845E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3253
1.8818 1.8818 1.1240 1.1240 0.5548 0.5548 0.5353 0.5353 0.3195 0.3195
0.2635 0.2635 0.1190 0.2507 0.1474 0.1474 0.1640 0.1640 0.1275 0.0632
0.0346 0.0346 0.0266 0.0176 0.0176 0.0112 0.0112 0.0100 0.0100 0.0094
0.0065 0.0027 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39574.99597012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1963.48798596
PAW double counting = 54811649.20847129-54811271.62077674
entropy T*S EENTRO = -0.02930136
eigenvalues EBANDS = -2606933.59165796
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2601450.05110934 eV
energy without entropy = -2601450.02180798 energy(sigma->0) = -2601450.04134222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.2400516E+09 (-0.2273302E+08)
number of electron 397.1418442 magnetization
augmentation part 24.1769594 magnetization
Broyden mixing:
rms(total) = 0.19338E+03 rms(broyden)= 0.19334E+03
rms(prec ) = 0.19841E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3165
1.8657 1.8657 1.1308 1.1308 0.5510 0.5510 0.5373 0.5373 0.3223 0.3223
0.2735 0.2735 0.2289 0.1190 0.1672 0.1672 0.1472 0.1472 0.1275 0.0632
0.0442 0.0442 0.0271 0.0271 0.0252 0.0111 0.0111 0.0101 0.0101 0.0094
0.0067 0.0039 0.0004 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39507.99891469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1948.05459821
PAW double counting = 54520188.34506258-54519813.09373336
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.3147446E+10 (-0.3355828E+08)
number of electron 381.0270575 magnetization
augmentation part 19.2579880 magnetization
Broyden mixing:
rms(total) = 0.18794E+03 rms(broyden)= 0.18793E+03
rms(prec ) = 0.19207E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3061
1.9203 1.7066 1.1444 1.1444 0.5474 0.5474 0.5422 0.5422 0.3210 0.3210
0.2704 0.2704 0.2300 0.1190 0.1665 0.1665 0.1472 0.1472 0.1275 0.0632
0.0439 0.0439 0.0349 0.0279 0.0279 0.0236 0.0111 0.0111 0.0101 0.0101
0.0094 0.0067 0.0052 0.0004 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39500.24226353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1850.72241020
PAW double counting = 54541241.14022209-54540864.88955355
entropy T*S EENTRO = -0.01879702
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.1293430E+10 (-0.1075982E+08)
number of electron 355.6337991 magnetization
augmentation part 19.5666091 magnetization
Broyden mixing:
rms(total) = 0.19032E+03 rms(broyden)= 0.19029E+03
rms(prec ) = 0.19496E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2969
1.7664 1.7664 1.1551 1.1551 0.5482 0.5482 0.5415 0.5415 0.3188 0.3188
0.2772 0.2772 0.2201 0.1190 0.1686 0.1686 0.1469 0.1469 0.1275 0.0632
0.0425 0.0425 0.0385 0.0385 0.0305 0.0305 0.0241 0.0110 0.0110 0.0101
0.0101 0.0094 0.0067 0.0004 0.0054 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39465.88428292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1832.46654128
PAW double counting = 54914307.90744357-54913930.26602420
entropy T*S EENTRO = -0.01157372
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.5723081E+10 (-0.2358398E+08)
number of electron 344.8628046 magnetization
augmentation part 20.5507974 magnetization
Broyden mixing:
rms(total) = 0.20110E+03 rms(broyden)= 0.20108E+03
rms(prec ) = 0.20488E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2897
1.7695 1.7695 1.1568 1.1568 0.5465 0.5465 0.5400 0.5400 0.3190 0.3190
0.2762 0.2762 0.2184 0.1190 0.1689 0.1689 0.1470 0.1470 0.1275 0.0632
0.0411 0.0411 0.0374 0.0374 0.0332 0.0332 0.0297 0.0240 0.0109 0.0109
0.0101 0.0101 0.0094 0.0067 0.0054 0.0004 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39322.61947100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1795.47589346
PAW double counting = 54554520.09853458-54554141.02273835
entropy T*S EENTRO = 0.01351691
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.3676634E+10 (-0.1538691E+09)
number of electron 372.5354064 magnetization
augmentation part 19.8682555 magnetization
Broyden mixing:
rms(total) = 0.21620E+03 rms(broyden)= 0.21619E+03
rms(prec ) = 0.22045E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2833
1.7776 1.7776 1.1554 1.1554 0.5448 0.5448 0.5388 0.5388 0.3210 0.3210
0.2775 0.2775 0.1190 0.2135 0.1696 0.1696 0.1472 0.1472 0.1275 0.0632
0.0364 0.0364 0.0380 0.0380 0.0344 0.0344 0.0356 0.0356 0.0237 0.0109
0.0109 0.0101 0.0101 0.0067 0.0094 0.0054 0.0004 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39352.49505005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.49925444
PAW double counting = 54656512.05990773-54656133.53169696
entropy T*S EENTRO = -0.00974621
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.2332161E+10 (-0.3200279E+08)
number of electron 346.2293613 magnetization
augmentation part 16.3092694 magnetization
Broyden mixing:
rms(total) = 0.20617E+03 rms(broyden)= 0.20616E+03
rms(prec ) = 0.20986E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2766
1.7794 1.7794 1.1549 1.1549 0.5445 0.5445 0.5391 0.5391 0.3212 0.3212
0.2777 0.2777 0.1190 0.2126 0.1698 0.1698 0.1472 0.1472 0.1275 0.0632
0.0392 0.0392 0.0353 0.0353 0.0369 0.0369 0.0367 0.0367 0.0239 0.0119
0.0109 0.0109 0.0101 0.0101 0.0094 0.0067 0.0054 0.0004 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39284.40235650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.14113747
PAW double counting = 54144456.85285212-54144076.78526229
entropy T*S EENTRO = -0.01105995
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.2422457E+10 (-0.9923747E+08)
number of electron 343.2909748 magnetization
augmentation part 18.3640921 magnetization
Broyden mixing:
rms(total) = 0.21609E+03 rms(broyden)= 0.21608E+03
rms(prec ) = 0.21979E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2707
1.7650 1.7650 1.1550 1.1550 0.5433 0.5433 0.5454 0.5454 0.3224 0.3224
0.2762 0.2762 0.1190 0.2112 0.1710 0.1710 0.1471 0.1471 0.1275 0.0632
0.0436 0.0436 0.0374 0.0374 0.0344 0.0393 0.0393 0.0358 0.0358 0.0232
0.0178 0.0109 0.0109 0.0101 0.0101 0.0094 0.0067 0.0054 0.0004 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39195.57142770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1778.88064540
PAW double counting = 53839239.20505648-53838858.05414891
entropy T*S EENTRO = -0.02540514
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.3241933E+10 (-0.5126818E+09)
number of electron 459.1279307 magnetization
augmentation part 9.7783994 magnetization
Broyden mixing:
rms(total) = 0.19930E+03 rms(broyden)= 0.19928E+03
rms(prec ) = 0.20297E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2654
1.7542 1.7542 1.1538 1.1538 0.5447 0.5447 0.5470 0.5470 0.3232 0.3232
0.2757 0.2757 0.1190 0.2144 0.1691 0.1691 0.1473 0.1473 0.1275 0.0632
0.0468 0.0479 0.0479 0.0426 0.0426 0.0416 0.0416 0.0353 0.0353 0.0374
0.0234 0.0201 0.0109 0.0109 0.0101 0.0101 0.0094 0.0067 0.0054 0.0027
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39162.38617543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1772.52667891
PAW double counting = 53558665.85449471-53558284.33637635
entropy T*S EENTRO = -0.00277132
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.8932659E+09 (-0.4538242E+07)
number of electron 429.8187997 magnetization
augmentation part 1.3312472 magnetization
Broyden mixing:
rms(total) = 0.24756E+03 rms(broyden)= 0.24755E+03
rms(prec ) = 0.25079E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2592
1.7559 1.7559 1.1529 1.1529 0.5458 0.5458 0.5456 0.5456 0.3226 0.3226
0.2761 0.2761 0.2152 0.1190 0.1687 0.1687 0.1473 0.1473 0.1275 0.0632
0.0471 0.0470 0.0470 0.0431 0.0431 0.0402 0.0402 0.0366 0.0366 0.0374
0.0234 0.0156 0.0109 0.0109 0.0101 0.0101 0.0054 0.0094 0.0073 0.0067
0.0027 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39158.16612056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1865.20904271
PAW double counting = 53569208.15307780-53568826.58637480
entropy T*S EENTRO = 0.01291726
eigenvalues EBANDS = -98218804.05732782
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98212997.94464582 eV
energy without entropy =-98212997.95756309 energy(sigma->0) =-98212997.94895157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.2947656E+09 (-0.1849443E+09)
number of electron 426.7074238 magnetization
augmentation part 19.1358576 magnetization
Broyden mixing:
rms(total) = 0.22157E+03 rms(broyden)= 0.22154E+03
rms(prec ) = 0.22570E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2540
1.7598 1.7598 1.1527 1.1527 0.5455 0.5455 0.5452 0.5452 0.3228 0.3228
0.2756 0.2756 0.2157 0.1190 0.1686 0.1686 0.1473 0.1473 0.1275 0.0632
0.0473 0.0486 0.0486 0.0431 0.0431 0.0420 0.0420 0.0395 0.0358 0.0358
0.0234 0.0167 0.0167 0.0105 0.0109 0.0109 0.0101 0.0101 0.0094 0.0067
0.0054 0.0027 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39179.16731476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1841.59357023
PAW double counting = 53564136.62422293-53563755.62129676
entropy T*S EENTRO = -0.00155510
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.4039795E+11 (-0.2089859E+11)
number of electron 369.4699054 magnetization
augmentation part 20.3504580 magnetization
Broyden mixing:
rms(total) = 0.22357E+03 rms(broyden)= 0.22354E+03
rms(prec ) = 0.22953E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2490
1.7657 1.7657 1.1507 1.1507 0.5452 0.5452 0.5440 0.5440 0.3234 0.3234
0.2763 0.2763 0.1190 0.2140 0.1686 0.1686 0.1473 0.1473 0.1275 0.0632
0.0471 0.0502 0.0502 0.0425 0.0425 0.0444 0.0444 0.0431 0.0344 0.0344
0.0234 0.0199 0.0199 0.0138 0.0138 0.0109 0.0109 0.0101 0.0101 0.0094
0.0054 0.0067 0.0027 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39213.38842163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1853.52482835
PAW double counting = 53728420.31726733-53728040.93719832
entropy T*S EENTRO = 0.00325424
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.3600333E+11 (-0.7776046E+08)
number of electron 371.1160770 magnetization
augmentation part 24.0292047 magnetization
Broyden mixing:
rms(total) = 0.22019E+03 rms(broyden)= 0.22018E+03
rms(prec ) = 0.22529E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1775
1.8055 0.9431 0.9431 0.3658 0.3658 0.2957 0.2957 0.3024 0.3024 0.1581
0.1581 0.1799 0.1736 0.0661 0.0723 0.0723 0.0537 0.0537 0.0503 0.0503
0.0404 0.0404 0.0384 0.0384 0.0373 0.0274 0.0281 0.0221 0.0221 0.0184
0.0184 0.0187 0.0106 0.0079 0.0079 0.0037 0.0037 0.0072 0.0005 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -39182.75552214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.36925611
PAW double counting = 53267747.57389808-53267367.26873313
entropy T*S EENTRO = -0.02077999
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) : 0.4172441E+10 (-0.1828341E+07)
number of electron 389.6333718 magnetization
augmentation part 3.8590803 magnetization
Broyden mixing:
rms(total) = 0.22221E+03 rms(broyden)= 0.22218E+03
rms(prec ) = 0.22587E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1765
1.7914 0.9629 0.9629 0.3717 0.3717 0.3026 0.3026 0.2799 0.2799 0.1771
0.1771 0.1573 0.1573 0.0971 0.0971 0.0680 0.0757 0.0576 0.0576 0.0499
0.0499 0.0432 0.0432 0.0386 0.0386 0.0353 0.0288 0.0222 0.0222 0.0182
0.0182 0.0219 0.0192 0.0110 0.0072 0.0072 0.0077 0.0036 0.0002 0.0010
0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37295.23625261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1643.53644523
PAW double counting = 46736318.53754549-46735907.01085822
entropy T*S EENTRO = 0.01190061
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.3038768E+09 (-0.1282443E+06)
number of electron 368.4159445 magnetization
augmentation part -8.5952416 magnetization
Broyden mixing:
rms(total) = 0.21946E+03 rms(broyden)= 0.21943E+03
rms(prec ) = 0.22136E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1742
1.7898 0.9651 0.9651 0.3721 0.3721 0.3029 0.3029 0.2771 0.2771 0.1760
0.1760 0.1545 0.1545 0.1129 0.1129 0.0670 0.0530 0.0530 0.0638 0.0638
0.0495 0.0495 0.0417 0.0417 0.0451 0.0451 0.0364 0.0289 0.0231 0.0231
0.0179 0.0179 0.0236 0.0195 0.0108 0.0072 0.0072 0.0077 0.0037 0.0002
0.0012 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37263.57189140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1635.92559428
PAW double counting = 45492800.37919979-45492383.50384595
entropy T*S EENTRO = 0.02846662
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.9363646E+08 (-0.4588886E+07)
number of electron 389.5015784 magnetization
augmentation part -14.4633910 magnetization
Broyden mixing:
rms(total) = 0.20559E+03 rms(broyden)= 0.20559E+03
rms(prec ) = 0.20727E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1750
1.7882 0.9618 0.9618 0.3684 0.3684 0.3011 0.3011 0.2839 0.2839 0.1503
0.1503 0.1589 0.1589 0.1737 0.1737 0.0694 0.0913 0.0913 0.0855 0.0548
0.0548 0.0495 0.0495 0.0424 0.0424 0.0404 0.0404 0.0355 0.0289 0.0224
0.0224 0.0181 0.0181 0.0221 0.0194 0.0110 0.0072 0.0072 0.0078 0.0037
0.0002 0.0013 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37251.49747787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1602.91486482
PAW double counting = 44818650.49443655-44818229.47198916
entropy T*S EENTRO = -0.00459742
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.8097132E+08 (-0.1958157E+07)
number of electron 380.1844267 magnetization
augmentation part -14.1414165 magnetization
Broyden mixing:
rms(total) = 0.20349E+03 rms(broyden)= 0.20349E+03
rms(prec ) = 0.20507E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1721
1.7633 0.9527 0.9527 0.3715 0.3715 0.3006 0.3006 0.2847 0.2847 0.1629
0.1629 0.1611 0.1611 0.1736 0.1736 0.0968 0.0968 0.0702 0.0703 0.0547
0.0547 0.0567 0.0495 0.0495 0.0445 0.0445 0.0398 0.0398 0.0352 0.0288
0.0235 0.0235 0.0171 0.0171 0.0200 0.0187 0.0114 0.0074 0.0074 0.0080
0.0037 0.0003 0.0016 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37296.02313047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1619.03107688
PAW double counting = 44679532.25530449-44679108.37078767
entropy T*S EENTRO = -0.01617112
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.1127013E+09 (-0.4062207E+07)
number of electron 368.9017651 magnetization
augmentation part -14.1209817 magnetization
Broyden mixing:
rms(total) = 0.21138E+03 rms(broyden)= 0.21138E+03
rms(prec ) = 0.21324E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1431
1.9541 0.8529 0.4353 0.3933 0.2598 0.2598 0.1710 0.1710 0.1300 0.1300
0.0925 0.0925 0.0740 0.0740 0.0515 0.0500 0.0500 0.0476 0.0476 0.0457
0.0457 0.0352 0.0352 0.0285 0.0242 0.0242 0.0220 0.0220 0.0272 0.0206
0.0206 0.0077 0.0060 0.0060 0.0069 0.0034 0.0034 0.0038 0.0002 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37298.33836715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1612.31022476
PAW double counting = 44717356.87043610-44716932.99753371
entropy T*S EENTRO = -0.03098584
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) : 0.1046860E+09 (-0.4299398E+05)
number of electron 454.1528813 magnetization
augmentation part -23.5095586 magnetization
Broyden mixing:
rms(total) = 0.19768E+03 rms(broyden)= 0.19767E+03
rms(prec ) = 0.19918E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1487
1.9758 0.7076 0.5613 0.3714 0.3714 0.2486 0.2486 0.1716 0.1716 0.1466
0.1466 0.0919 0.0919 0.0797 0.0797 0.0544 0.0493 0.0493 0.0463 0.0463
0.0470 0.0470 0.0339 0.0339 0.0286 0.0233 0.0233 0.0214 0.0214 0.0257
0.0206 0.0206 0.0071 0.0078 0.0060 0.0060 0.0035 0.0035 0.0041 0.0013
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37791.76857454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1601.65882318
PAW double counting = 41809602.05573065-41809146.42850313
entropy T*S EENTRO = 0.00017877
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.6997233E+08 (-0.2649938E+07)
number of electron 376.9126149 magnetization
augmentation part -20.8261468 magnetization
Broyden mixing:
rms(total) = 0.19901E+03 rms(broyden)= 0.19900E+03
rms(prec ) = 0.20086E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1664
2.0836 0.9839 0.4962 0.4962 0.4047 0.4047 0.2485 0.2485 0.1729 0.1729
0.1492 0.1492 0.0921 0.0921 0.0808 0.0808 0.0550 0.0493 0.0493 0.0462
0.0462 0.0470 0.0470 0.0340 0.0340 0.0286 0.0229 0.0229 0.0212 0.0212
0.0256 0.0205 0.0205 0.0071 0.0077 0.0061 0.0061 0.0035 0.0035 0.0043
0.0014 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37988.42671680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1698.02004354
PAW double counting = 40315442.05178285-40314992.09427463
entropy T*S EENTRO = 0.00834065
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.1829213E+10 (-0.1230075E+08)
number of electron 342.5634085 magnetization
augmentation part -13.6003222 magnetization
Broyden mixing:
rms(total) = 0.19545E+03 rms(broyden)= 0.19544E+03
rms(prec ) = 0.19719E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1773
2.0251 1.1867 0.5215 0.5215 0.4469 0.4048 0.4048 0.2480 0.2480 0.1709
0.1709 0.1486 0.1486 0.0922 0.0922 0.0810 0.0810 0.0527 0.0496 0.0496
0.0467 0.0467 0.0474 0.0474 0.0335 0.0335 0.0287 0.0236 0.0236 0.0216
0.0216 0.0254 0.0207 0.0207 0.0071 0.0074 0.0061 0.0061 0.0034 0.0034
0.0043 0.0013 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37593.24161219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1598.63948235
PAW double counting = 37284233.28335372-37283767.42515592
entropy T*S EENTRO = 0.01726371
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 6256
total energy-change (2. order) :-0.1741905E+14 (-0.1448508E+14)
number of electron 671.9458473 magnetization
augmentation part -6.3259316 magnetization
Broyden mixing:
rms(total) = 0.20233E+03 rms(broyden)= 0.20223E+03
rms(prec ) = 0.20380E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1724
1.9380 1.1875 0.5197 0.5197 0.4944 0.4266 0.3463 0.2517 0.2517 0.1572
0.1572 0.1705 0.1705 0.0963 0.0963 0.0813 0.0813 0.0574 0.0508 0.0508
0.0495 0.0495 0.0420 0.0420 0.0324 0.0334 0.0334 0.0227 0.0227 0.0213
0.0213 0.0192 0.0192 0.0181 0.0181 0.0070 0.0073 0.0061 0.0061 0.0028
0.0028 0.0003 0.0006 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37480.83425562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1562.09519332
PAW double counting = 36735456.20735087-36734983.56996278
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 6000
total energy-change (2. order) :-0.1019050E+14 (-0.2547647E+14)
number of electron 671.9458473 magnetization
augmentation part -6.3259316 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 3592.40636570
-Hartree energ DENC = -37483.81460551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1962.03843426
PAW double counting = 36753512.17807698-36753042.63824987
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -95.3050 2 -94.5849 3-118.8338 4 -96.0275 5 -85.3480
6 -92.9571 7 -99.8598 8 -83.8425 9 -87.8043 10 -97.2280
11 -86.2370 12 -91.7088 13 -97.9027 14 -95.1605 15 -94.1761
16 -96.9932 17 -94.4150 18 -87.2353 19 -94.7221 20 -86.7641
21 -99.8336 22 -85.7630 23 -87.9820 24 -92.6104 25 -99.5092
26-110.8978 27 -97.5226 28 -99.0689 29 -97.5393 30 -88.9875
31 -84.9609 32 -88.5776 33 -91.3693 34 -93.0956 35 -86.1848
36 -85.5098 37 -76.6254 38 -88.6025 39********* 40 -67.9929
41 -80.3832 42 -78.5822 43 -92.3384 44 -75.6713 45 -83.6834
46 -81.8127 47 -70.0012 48 -77.8504 49 -50.0148 50 -76.9911
51 -57.7809 52 -99.6871 53 -82.8154 54 -83.3541 55 -83.8192
56 -80.4113 57 -88.7357 58 -80.4315 59-102.4210 60-107.1608
61-112.8360 62 -90.3709 63 -54.5866 64 -62.9634 65-115.7289
66 -67.8029 67-113.5465 68 -74.0846 69 -87.8101 70 -76.7996
71 -77.6374 72 -79.4917 73 -93.1337 74 -99.1819 75 -94.9804
76 -51.4569 77 -72.1096 78-131.3072 79 -83.3174 80 -52.8734
81-133.5286 82 -53.7717 83 -90.8672 84 -74.7149 85 -80.7992
86-103.0925 87 -74.3620 88-137.8956 89 -75.0560 90 -86.5224
91 -45.7024 92 -73.4901 93 -92.8820 94 -90.2684 95 -87.8869
96-109.6705 97-112.7884 98 -96.2527 99 -90.1203 100 -77.8711
101 -53.5727 102 -76.4731 103 -85.7793 104 -87.4195 105 -94.3030
106 -85.3537 107 -97.6784 108 -77.9558 109 -78.3654 110 -86.0430
111 -94.9521 112 -59.9533 113 -73.8496 114 -73.5154 115 -46.9851
116 -36.5828 117 -39.7555 118 -47.3612 119 -36.2105 120 -42.2371
121 -41.3767 122 -76.4078 123 -42.0852 124 -40.9789 125 -41.6931
126 -27.4831 127 -39.4654 128 -59.6092 129 -44.9501 130 -31.3882
131 -33.8178 132 -31.8638 133 -41.1385 134 -67.2053 135 -53.5498
E-fermi : ******** XC(G=0): -6.4668 alpha+bet : -3.7316
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
16 ********** 2.00000
17 ********** 2.00000
18 ********** 2.00000
19 ********** 2.00000
20 ********** 2.00000
21 ********** 2.00000
22 ********** 2.00000
23 ********** 2.00000
24 ********** 2.00000
25 ********** 2.00000
26 ********** 2.00000
27 ********** 2.00000
28 ********** 2.00000
29 ********** 2.00000
30 ********** 2.00000
31 ********** 2.00000
32 ********** 2.00000
33 ********** 2.00000
34 ********** 2.00000
35 ********** 2.00000
36 ********** 2.00000
37 ********** 2.00000
38 ********** 2.00000
39 ********** 2.00000
40 ********** 2.00000
41 ********** 2.00000
42 ********** 2.00000
43 ********** 2.00000
44 ********** 2.00000
45 ********** 2.00000
46 ********** 2.00000
47 ********** 2.00000
48 ********** 2.00000
49 ********** 2.00000
50 ********** 2.00000
51 ********** 2.00000
52 ********** 2.00000
53 ********** 2.00000
54 ********** 2.00000
55 ********** 2.00000
56 ********** 2.00000
57 ********** 2.00000
58 ********** 2.00000
59 ********** 2.00000
60 ********** 2.00000
61 ********** 2.00000
62 ********** 2.00000
63 ********** 2.00000
64 ********** 2.00000
65 ********** 2.00000
66 ********** 2.00000
67 ********** 2.00000
68 ********** 2.00000
69 ********** 2.00000
70 ********** 2.00000
71 ********** 2.00000
72 ********** 2.00000
73 ********** 2.00000
74 ********** 2.00000
75 ********** 2.00000
76 ********** 2.00000
77 ********** 2.00000
78 ********** 2.00000
79 ********** 2.00000
80 ********** 2.00000
81 ********** 2.00000
82 ********** 2.00000
83 ********** 2.00000
84 ********** 2.00000
85 ********** 2.00000
86 ********** 2.00000
87 ********** 2.00000
88 ********** 2.00000
89 ********** 2.00000
90 ********** 2.00000
91 ********** 2.00000
92 ********** 2.00000
93 ********** 2.00000
94 ********** 2.00000
95 ********** 2.00000
96 ********** 2.00000
97 ********** 2.00000
98 ********** 2.00000
99 ********** 2.00000
100 ********** 2.00000
101 ********** 2.00000
102 ********** 2.00000
103 ********** 2.00000
104 ********** 2.00000
105 ********** 2.00000
106 ********** 2.00000
107 ********** 2.00000
108 ********** 2.00000
109 ********** 2.00000
110 ********** 2.00000
111 ********** 2.00000
112 ********** 2.00000
113 ********** 2.00000
114 ********** 2.00000
115 ********** 2.00000
116 ********** 2.00000
117 ********** 2.00000
118 ********** 2.00000
119 ********** 2.00000
120 ********** 2.00000
121 ********** 2.00000
122 ********** 2.00000
123 ********** 2.00000
124 ********** 2.00000
125 ********** 2.00000
126 ********** 2.00000
127 ********** 2.00000
128 ********** 2.00000
129 ********** 2.00000
130 ********** 2.00000
131 ********** 2.00000
132 ********** 2.00000
133 ********** 2.00000
134 ********** 2.00000
135 ********** 2.00000
136 ********** 2.00000
137 ********** 2.00000
138 ********** 2.00000
139 ********** 2.00000
140 ********** 2.00000
141 ********** 2.00000
142 ********** 2.00000
143 ********** 2.00000
144 ********** 2.00000
145 ********** 2.00000
146 ********** 2.00000
147 ********** 2.00000
148 ********** 2.00000
149 ********** 2.00000
150 ********** 2.00000
151 ********** 2.00000
152 ********** 2.00000
153 ********** 2.00000
154 ********** 2.00000
155 ********** 2.00000
156 ********** 2.00000
157 ********** 2.00000
158 ********** 2.00000
159 ********** 2.00000
160 ********** 2.00000
161 ********** 2.00000
162 ********** 2.00000
163 ********** 2.00000
164 ********** 2.00000
165 ********** 2.00000
166 ********** 2.00000
167 ********** 2.00000
168 ********** 2.00000
169 ********** 2.00000
170 ********** 2.00000
171 ********** 2.00000
172 ********** 2.00000
173 ********** 2.00000
174 ********** 2.00000
175 ********** 2.00000
176 ********** 2.00000
177 ********** 2.00000
178 ********** 2.00000
179 ********** 2.00000
180 ********** 2.00000
181 ********** 2.00000
182 ********** 2.00000
183 ********** 2.00000
184 ********** 2.00000
185 ********** 2.00000
186 ********** 2.00000
187 ********** 2.00000
188 ********** 2.00000
189 ********** 2.00000
190 ********** 2.00000
191 ********** 2.00000
192 ********** 2.00000
193 ********** 2.00000
194 ********** 2.00000
195 ********** 2.00000
196 ********** 2.00000
197 ********** 2.00000
198 ********** 2.00000
199 ********** 2.00000
200 ********** 2.00000
201 ********** 2.00000
202 ********** 2.00000
203 ********** 2.00000
204 ********** 2.00000
205 ********** 2.00000
206 ********** 2.00000
207 ********** 2.00000
208 ********** 2.00000
209 ********** 2.00000
210 ********** 2.00000
211 ********** 2.00000
212 ********** 2.00000
213 ********** 2.00000
214 ********** 2.00000
215 ********** 2.00000
216 ********** 2.00000
217 ********** 2.00000
218 ********** 2.00000
219 ********** 2.00000
220 ********** 2.00000
221 ********** 2.00000
222 ********** 2.00000
223 ********** 2.00000
224 ********** 2.00000
225 ********** 2.00000
226 ********** 2.00000
227 ********** 2.00000
228 ********** 2.00000
229 ********** 2.00000
230 ********** 2.00000
231 ********** 2.00000
232 ********** 2.00000
233 ********** 2.00000
234 ********** 2.00000
235 ********** 2.00000
236 ********** 2.00000
237 ********** 2.00000
238 ********** 2.00000
239 ********** 2.00000
240 ********** 2.00000
241 ********** 2.00000
242 ********** 2.00000
243 ********** 2.00000
244 ********** 2.00000
245 ********** 2.00000
246 ********** 2.00000
247 ********** 2.00000
248 ********** 2.00000
249 ********** 2.00000
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349 -157.5420 0.00000
350 -117.1498 0.00000
351 -79.5538 0.00000
352 -65.1111 0.00000
353 -5.5296 0.00000
354 0.2564 0.00000
355 25.4095 0.00000
356 58.6627 0.00000
357 106.4561 0.00000
358 262.9980 0.00000
359 445.2077 0.00000
360 478.8755 0.00000
361 616.5538 0.00000
362 805.4301 0.00000
363 890.8841 0.00000
364 1374.1783 0.00000
365 1717.1512 0.00000
366 2157.7583 0.00000
367 2638.1865 0.00000
368 4497.9366 0.00000
369 6712.2946 0.00000
370 8234.9127 0.00000
371 9383.6909 0.00000
372 12566.3585 0.00000
373 15799.4269 0.00000
374 21020.5996 0.00000
375 22191.8820 0.00000
376 23784.5467 0.00000
377 32946.8781 0.00000
378 35158.2121 0.00000
379 42900.9187 0.00000
380 48066.5263 0.00000
381 52348.5673 0.00000
382 66785.8971 0.00000
383 73156.3158 0.00000
384 86589.7022 0.00000
385 ********** 0.00000
386 ********** 0.00000
387 ********** 0.00000
388 ********** 0.00000
389 ********** 0.00000
390 ********** 0.00000
391 ********** 0.00000
392 ********** 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
16 ********** 2.00000
17 ********** 2.00000
18 ********** 2.00000
19 ********** 2.00000
20 ********** 2.00000
21 ********** 2.00000
22 ********** 2.00000
23 ********** 2.00000
24 ********** 2.00000
25 ********** 2.00000
26 ********** 2.00000
27 ********** 2.00000
28 ********** 2.00000
29 ********** 2.00000
30 ********** 2.00000
31 ********** 2.00000
32 ********** 2.00000
33 ********** 2.00000
34 ********** 2.00000
35 ********** 2.00000
36 ********** 2.00000
37 ********** 2.00000
38 ********** 2.00000
39 ********** 2.00000
40 ********** 2.00000
41 ********** 2.00000
42 ********** 2.00000
43 ********** 2.00000
44 ********** 2.00000
45 ********** 2.00000
46 ********** 2.00000
47 ********** 2.00000
48 ********** 2.00000
49 ********** 2.00000
50 ********** 2.00000
51 ********** 2.00000
52 ********** 2.00000
53 ********** 2.00000
54 ********** 2.00000
55 ********** 2.00000
56 ********** 2.00000
57 ********** 2.00000
58 ********** 2.00000
59 ********** 2.00000
60 ********** 2.00000
61 ********** 2.00000
62 ********** 2.00000
63 ********** 2.00000
64 ********** 2.00000
65 ********** 2.00000
66 ********** 2.00000
67 ********** 2.00000
68 ********** 2.00000
69 ********** 2.00000
70 ********** 2.00000
71 ********** 2.00000
72 ********** 2.00000
73 ********** 2.00000
74 ********** 2.00000
75 ********** 2.00000
76 ********** 2.00000
77 ********** 2.00000
78 ********** 2.00000
79 ********** 2.00000
80 ********** 2.00000
81 ********** 2.00000
82 ********** 2.00000
83 ********** 2.00000
84 ********** 2.00000
85 ********** 2.00000
86 ********** 2.00000
87 ********** 2.00000
88 ********** 2.00000
89 ********** 2.00000
90 ********** 2.00000
91 ********** 2.00000
92 ********** 2.00000
93 ********** 2.00000
94 ********** 2.00000
95 ********** 2.00000
96 ********** 2.00000
97 ********** 2.00000
98 ********** 2.00000
99 ********** 2.00000
100 ********** 2.00000
101 ********** 2.00000
102 ********** 2.00000
103 ********** 2.00000
104 ********** 2.00000
105 ********** 2.00000
106 ********** 2.00000
107 ********** 2.00000
108 ********** 2.00000
109 ********** 2.00000
110 ********** 2.00000
111 ********** 2.00000
112 ********** 2.00000
113 ********** 2.00000
114 ********** 2.00000
115 ********** 2.00000
116 ********** 2.00000
117 ********** 2.00000
118 ********** 2.00000
119 ********** 2.00000
120 ********** 2.00000
121 ********** 2.00000
122 ********** 2.00000
123 ********** 2.00000
124 ********** 2.00000
125 ********** 2.00000
126 ********** 2.00000
127 ********** 2.00000
128 ********** 2.00000
129 ********** 2.00000
130 ********** 2.00000
131 ********** 2.00000
132 ********** 2.00000
133 ********** 2.00000
134 ********** 2.00000
135 ********** 2.00000
136 ********** 2.00000
137 ********** 2.00000
138 ********** 2.00000
139 ********** 2.00000
140 ********** 2.00000
141 ********** 2.00000
142 ********** 2.00000
143 ********** 2.00000
144 ********** 2.00000
145 ********** 2.00000
146 ********** 2.00000
147 ********** 2.00000
148 ********** 2.00000
149 ********** 2.00000
150 ********** 2.00000
151 ********** 2.00000
152 ********** 2.00000
153 ********** 2.00000
154 ********** 2.00000
155 ********** 2.00000
156 ********** 2.00000
157 ********** 2.00000
158 ********** 2.00000
159 ********** 2.00000
160 ********** 2.00000
161 ********** 2.00000
162 ********** 2.00000
163 ********** 2.00000
164 ********** 2.00000
165 ********** 2.00000
166 ********** 2.00000
167 ********** 2.00000
168 ********** 2.00000
169 ********** 2.00000
170 ********** 2.00000
171 ********** 2.00000
172 ********** 2.00000
173 ********** 2.00000
174 ********** 2.00000
175 ********** 2.00000
176 ********** 2.00000
177 ********** 2.00000
178 ********** 2.00000
179 ********** 2.00000
180 ********** 2.00000
181 ********** 2.00000
182 ********** 2.00000
183 ********** 2.00000
184 ********** 2.00000
185 ********** 2.00000
186 ********** 2.00000
187 ********** 2.00000
188 ********** 2.00000
189 ********** 2.00000
190 ********** 2.00000
191 ********** 2.00000
192 ********** 2.00000
193 ********** 2.00000
194 ********** 2.00000
195 ********** 2.00000
196 ********** 2.00000
197 ********** 2.00000
198 ********** 2.00000
199 ********** 2.00000
200 ********** 2.00000
201 ********** 2.00000
202 ********** 2.00000
203 ********** 2.00000
204 ********** 2.00000
205 ********** 2.00000
206 ********** 2.00000
207 ********** 2.00000
208 ********** 2.00000
209 ********** 2.00000
210 ********** 2.00000
211 ********** 2.00000
212 ********** 2.00000
213 ********** 2.00000
214 ********** 2.00000
215 ********** 2.00000
216 ********** 2.00000
217 ********** 2.00000
218 ********** 2.00000
219 ********** 2.00000
220 ********** 2.00000
221 ********** 2.00000
222 ********** 2.00000
223 ********** 2.00000
224 ********** 2.00000
225 ********** 2.00000
226 ********** 2.00000
227 ********** 2.00000
228 ********** 2.00000
229 ********** 2.00000
230 ********** 2.00000
231 ********** 2.00000
232 ********** 2.00000
233 ********** 2.00000
234 ********** 2.00000
235 ********** 2.00000
236 ********** 2.00000
237 ********** 2.00000
238 ********** 2.00000
239 ********** 2.00000
240 ********** 2.00000
241 ********** 2.00000
242 ********** 2.00000
243 ********** 2.00000
244 ********** 2.00000
245 ********** 2.00000
246 ********** 2.00000
247 ********** 2.00000
248 ********** 2.00000
249 ********** 2.00000
250 ********** 2.00000
251 ********** 2.00000
252 ********** 2.00000
253 ********** 2.00000
254 ********** 2.00000
255 ********** 2.00000
256 ********** 2.00000
257 ********** 2.00000
258 ********** 2.00000
259 ********** 2.00000
260 ********** 2.00000
261 ********** 2.00000
262 ********** 2.00000
263 ********** 2.00000
264 ********** 2.00000
265 ********** 2.00000
266 ********** 2.00000
267 ********** 2.00000
268 ********** 2.00000
269 ********** 2.00000
270 ********** 2.00000
271 ********** 2.00000
272 ********** 2.00000
273 ********** 2.00000
274 ********** 2.00000
275 ********** 2.00000
276 ********** 2.00000
277 ********** 2.00000
278 ********** 2.00000
279 ********** 2.00000
280 ********** 2.00000
281 ********** 2.00000
282 ********** 2.00000
283 ********** 2.00000
284 ********** 2.00000
285 ********** 2.00000
286 ********** 2.00000
287 ********** 2.00000
288 ********** 2.00000
289 ********** 2.00000
290 ********** 2.00000
291 ********** 2.00000
292 ********** 2.00000
293 ********** 2.00000
294 ********** 2.00000
295 ********** 2.00000
296 ********** 0.00000
297 ********** 0.00000
298 ********** 0.00000
299 ********** 0.00000
300 ********** 0.00000
301 ********** 0.00000
302 ********** 0.00000
303 ********** 0.00000
304 ********** 0.00000
305 ********** 0.00000
306 ********** 0.00000
307 ********** 0.00000
308 ********** 0.00000
309 ********** 0.00000
310 ********** 0.00000
311 -8979.4738 0.00000
312 -8096.9412 0.00000
313 -6834.6383 0.00000
314 -6565.4700 0.00000
315 -6352.5243 0.00000
316 -5204.6821 0.00000
317 -4920.7820 0.00000
318 -4193.7089 0.00000
319 -3804.1281 0.00000
320 -3697.7191 0.00000
321 -3194.5275 0.00000
322 -2361.8543 0.00000
323 -2051.2221 0.00000
324 -1774.3154 0.00000
325 -1372.2417 0.00000
326 -1188.2433 0.00000
327 -988.8102 0.00000
328 -885.9993 0.00000
329 -660.5838 0.00000
330 -586.7102 0.00000
331 -417.4044 0.00000
332 -362.3594 0.00000
333 -323.4799 0.00000
334 -284.7784 0.00000
335 -171.4551 0.00000
336 -151.9425 0.00000
337 -126.6459 0.00000
338 -94.0906 0.00000
339 -81.6495 0.00000
340 -60.5183 0.00000
341 -48.0203 0.00000
342 -34.5097 0.00000
343 -23.4285 0.00000
344 -19.9069 0.00000
345 -8.7138 0.00000
346 -2.5667 0.00000
347 -0.4841 0.00000
348 1.5319 0.00000
349 3.5880 0.00000
350 8.5562 0.00000
351 13.8974 0.00000
352 27.5056 0.00000
353 28.2374 0.00000
354 48.7233 0.00000
355 67.2907 0.00000
356 89.1682 0.00000
357 135.0535 0.00000
358 174.0673 0.00000
359 214.3649 0.00000
360 319.2748 0.00000
361 572.9864 0.00000
362 617.4327 0.00000
363 951.7067 0.00000
364 1074.7502 0.00000
365 1303.1225 0.00000
366 1712.1088 0.00000
367 2535.4452 0.00000
368 3233.2842 0.00000
369 4773.8000 0.00000
370 5314.4192 0.00000
371 8323.7254 0.00000
372 9402.3181 0.00000
373 11396.4098 0.00000
374 13255.1542 0.00000
375 14133.7517 0.00000
376 16401.8700 0.00000
377 20141.7908 0.00000
378 24089.7657 0.00000
379 30586.1425 0.00000
380 40143.6436 0.00000
381 44453.5959 0.00000
382 55831.0242 0.00000
383 68734.2178 0.00000
384 82875.2490 0.00000
385 94877.6189 0.00000
386 ********** 0.00000
387 ********** 0.00000
388 ********** 0.00000
389 ********** 0.00000
390 ********** 0.00000
391 ********** 0.00000
392 ********** 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.767 27.588 0.014 0.004 0.010 0.026 0.008 0.019
27.588 38.507 0.020 0.006 0.014 0.037 0.011 0.026
0.014 0.020 4.353 -0.003 -0.004 8.123 -0.005 -0.006
0.004 0.006 -0.003 4.362 0.003 -0.005 8.140 0.005
0.010 0.014 -0.004 0.003 4.358 -0.006 0.005 8.132
0.026 0.037 8.123 -0.005 -0.006 15.167 -0.009 -0.012
0.008 0.011 -0.005 8.140 0.005 -0.009 15.200 0.009
0.019 0.026 -0.006 0.005 8.132 -0.012 0.009 15.185
total augmentation occupancy for first ion, spin component: 1
320.838 ******* -6.247 -4.044 4.222 3.505 2.370 -2.430
******* 171.200 4.716 2.740 -2.938 -2.625 -1.624 1.708
-6.247 4.716 12.982 -1.710 0.236 -6.503 0.735 -0.094
-4.044 2.740 -1.710 11.244 3.915 0.857 -5.594 -1.898
4.222 -2.938 0.236 3.915 7.492 -0.059 -1.944 -3.708
3.505 -2.625 -6.503 0.857 -0.059 3.332 -0.379 0.021
2.370 -1.624 0.735 -5.594 -1.944 -0.379 2.857 0.966
-2.430 1.708 -0.094 -1.898 -3.708 0.021 0.966 1.885
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 5160 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------